WebMO Job Summary

Quantity	Value
Route	#N HF/6-31G(d) FREQ Geom=Connectivity
Stoichiometry	C4H6
Symmetry	C2V
Basis	6-31G(d)
RHF Energy	-154.913461979 Hartree
ZPE	0.091243 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-154.818377 Hartree
Enthalpy	-154.817433 Hartree
Free Energy	-154.847526 Hartree
Cv	12.659 cal/mol-K
Entropy	63.336 cal/mol-K
Dipole Moment	0.0636 Debye
Server	pauling.cs.moravian.edu (16757)
CPU time	15.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	21.99341	0.73362119070
b	5.66081	0.18882429657
c	4.50205	0.15017222348

Atom	Symbol	Charge
1	C	-0.391428
2	C	-0.151642
3	C	-0.151642
4	C	-0.391428
5	H	0.181242
6	H	0.176900
7	H	0.184929
8	H	0.184929
9	H	0.176900
10	H	0.181242

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A2	-160.7969	0.0000(0.0267)
2	A1	319.4981	0.0435(10.4965)
3	B1	562.7558	14.6980(1.5952)
4	B2	606.6841	7.9839(0.5294)
5	A2	822.8600	0.0000(22.9071)
6	A1	937.0170	0.0002(3.2598)
7	A2	1066.7367	0.0000(7.2768)
8	B1	1071.4523	95.5890(0.6653)
9	A2	1142.7656	0.0000(7.9967)
10	B1	1144.9862	26.6734(0.2314)
11	A1	1147.4604	0.0091(3.0644)
12	B2	1211.2238	12.1949(7.0745)
13	B2	1434.8655	0.8306(24.3533)
14	A1	1480.6081	0.2177(28.5441)
15	B2	1578.1055	2.4127(10.4167)
16	A1	1607.0123	9.2743(39.4324)
17	A1	1853.2600	1.1559(175.4260)
18	B2	1871.0885	0.8136(7.7973)
19	B2	3325.2859	5.8296(31.8636)
20	A1	3337.4229	38.6159(47.8897)
21	B2	3340.6597	16.0584(17.8272)
22	A1	3354.2172	6.8585(230.3120)
23	B2	3414.7679	25.5236(0.1697)
24	A1	3420.4887	14.9442(130.7814)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR