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	hartrees
Energy at 0K	-232.212565
Energy at 298.15K	-232.218355
Nuclear repulsion energy	201.743344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3125	3.05
2	A₁	3234	3102	6.68
3	A₁	3162	3033	5.63
4	A₁	1724	1654	2.74
5	A₁	1555	1492	32.59
6	A₁	1460	1400	0.28
7	A₁	1379	1323	27.42
8	A₁	1105	1060	1.79
9	A₁	1018	976	2.47
10	A₁	921	883	9.14
11	A₁	682	655	0.06
12	A₂	959	920	0.00
13	A₂	791	758	0.00
14	A₂	700	672	0.00
15	A₂	496	476	0.00
16	B₁	980	940	37.07
17	B₁	946	908	1.58
18	B₁	803	770	49.50
19	B₁	643	617	42.65
20	B₁	208	199	4.42
21	B₂	3253	3120	8.70
22	B₂	3252	3119	6.16
23	B₂	3224	3092	3.15
24	B₂	1637	1571	0.00
25	B₂	1354	1298	0.14
26	B₂	1264	1213	0.27
27	B₂	1109	1064	9.11
28	B₂	969	929	3.25
29	B₂	811	778	1.16
30	B₂	341	327	0.41

Atom	y (Å)	z (Å)
C1	0.000	0.755
C2	0.000	2.090
C3	1.172	-0.124
C4	-1.172	-0.124
C5	0.733	-1.396
C6	-0.733	-1.396
H7	0.924	2.653
H8	-0.924	2.653
H9	2.194	0.220
H10	-2.194	0.220
H11	1.345	-2.285
H12	-1.345	-2.285

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3353	1.4653	1.4653	2.2721	2.2721	2.1116	2.1116	2.2586	2.2586	3.3245	3.3245
C2	1.3353		2.5056	2.5056	3.5621	3.5621	1.0822	1.0822	2.8833	2.8833	4.5775	4.5775
C3	1.4653	2.5056		2.3444	1.3449	2.2908	2.7890	3.4801	1.0784	3.3841	2.1679	3.3177
C4	1.4653	2.5056	2.3444		2.2908	1.3449	3.4801	2.7890	3.3841	1.0784	3.3177	2.1679
C5	2.2721	3.5621	1.3449	2.2908		1.4669	4.0537	4.3753	2.1780	3.3438	1.0797	2.2609
C6	2.2721	3.5621	2.2908	1.3449	1.4669		4.3753	4.0537	3.3438	2.1780	2.2609	1.0797
H7	2.1116	1.0822	2.7890	3.4801	4.0537	4.3753		1.8478	2.7455	3.9556	4.9569	5.4352
H8	2.1116	1.0822	3.4801	2.7890	4.3753	4.0537	1.8478		3.9556	2.7455	5.4352	4.9569
H9	2.2586	2.8833	1.0784	3.3841	2.1780	3.3438	2.7455	3.9556		4.3886	2.6451	4.3362
H10	2.2586	2.8833	3.3841	1.0784	3.3438	2.1780	3.9556	2.7455	4.3886		4.3362	2.6451
H11	3.3245	4.5775	2.1679	3.3177	1.0797	2.2609	4.9569	5.4352	2.6451	4.3362		2.6902
H12	3.3245	4.5775	3.3177	2.1679	2.2609	1.0797	5.4352	4.9569	4.3362	2.6451	2.6902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.380	C1	C2	H8	121.380
C1	C3	C5	107.828	C1	C3	H9	124.526
C1	C4	C6	107.828	C1	C4	H10	124.526
C2	C1	C3	126.870	C2	C1	C4	126.870
C3	C1	C4	106.261	C3	C5	C6	109.042
C3	C5	H11	126.450	C4	C6	C5	109.042
C4	C6	H12	126.450	C5	C3	H9	127.647
C5	C6	H12	124.508	C6	C4	H10	127.647
C6	C5	H11	124.508	H7	C2	H8	117.240

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.115
2	C	-0.211
3	C	-0.156
4	C	-0.156
5	C	-0.107
6	C	-0.107
7	H	0.110
8	H	0.110
9	H	0.099
10	H	0.099
11	H	0.102
12	H	0.102

<r²>	136.955
(<r²>)^1/2	11.703

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)