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	hartrees
Energy at 0K	-36.259218
Energy at 298.15K	-36.265362
Nuclear repulsion energy	100.818120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3453	3113	20.16
2	A₁	3420	3083	8.38
3	A₁	3347	3017	23.21
4	A₁	1854	1671	15.54
5	A₁	1672	1507	68.05
6	A₁	1586	1429	0.47
7	A₁	1491	1344	26.64
8	A₁	1209	1090	3.32
9	A₁	1065	960	3.09
10	A₁	966	870	20.68
11	A₁	721	650	0.08
12	A₂	1093	985	0.00
13	A₂	911	821	0.00
14	A₂	779	703	0.00
15	A₂	553	498	0.00
16	B₁	1128	1016	84.42
17	B₁	1086	979	1.43
18	B₁	916	826	114.30
19	B₁	673	606	53.56
20	B₁	237	213	6.64
21	B₂	3441	3102	42.24
22	B₂	3435	3096	18.28
23	B₂	3409	3073	2.64
24	B₂	1751	1578	0.44
25	B₂	1472	1326	0.03
26	B₂	1377	1241	0.36
27	B₂	1206	1087	11.80
28	B₂	1042	940	2.63
29	B₂	874	788	2.38
30	B₂	357	322	0.77

Atom	y (Å)	z (Å)
C1	0.000	0.772
C2	0.000	2.128
C3	1.191	-0.130
C4	-1.191	-0.130
C5	0.747	-1.420
C6	-0.747	-1.420
H7	0.921	2.692
H8	-0.921	2.692
H9	2.210	0.210
H10	-2.210	0.210
H11	1.356	-2.305
H12	-1.356	-2.305

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3561	1.4944	1.4944	2.3158	2.3158	2.1291	2.1291	2.2799	2.2799	3.3629	3.3629
C2	1.3561		2.5533	2.5533	3.6257	3.6257	1.0796	1.0796	2.9258	2.9258	4.6362	4.6362
C3	1.4944	2.5533		2.3825	1.3637	2.3284	2.8350	3.5248	1.0738	3.4179	2.1814	3.3494
C4	1.4944	2.5533	2.3825		2.3284	1.3637	3.5248	2.8350	3.4179	1.0738	3.3494	2.1814
C5	2.3158	3.6257	1.3637	2.3284		1.4950	4.1152	4.4371	2.1897	3.3766	1.0745	2.2821
C6	2.3158	3.6257	2.3284	1.3637	1.4950		4.4371	4.1152	3.3766	2.1897	2.2821	1.0745
H7	2.1291	1.0796	2.8350	3.5248	4.1152	4.4371		1.8414	2.7963	3.9946	5.0162	5.4914
H8	2.1291	1.0796	3.5248	2.8350	4.4371	4.1152	1.8414		3.9946	2.7963	5.4914	5.0162
H9	2.2799	2.9258	1.0738	3.4179	2.1897	3.3766	2.7963	3.9946		4.4193	2.6567	4.3636
H10	2.2799	2.9258	3.4179	1.0738	3.3766	2.1897	3.9946	2.7963	4.4193		4.3636	2.6567
H11	3.3629	4.6362	2.1814	3.3494	1.0745	2.2821	5.0162	5.4914	2.6567	4.3636		2.7116
H12	3.3629	4.6362	3.3494	2.1814	2.2821	1.0745	5.4914	5.0162	4.3636	2.6567	2.7116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.477	C1	C2	H8	121.477
C1	C3	C5	108.154	C1	C3	H9	124.365
C1	C4	C6	108.154	C1	C4	H10	124.365
C2	C1	C3	127.143	C2	C1	C4	127.143
C3	C1	C4	105.714	C3	C5	C6	108.990
C3	C5	H11	126.529	C4	C6	C5	108.990
C4	C6	H12	126.529	C5	C3	H9	127.481
C5	C6	H12	124.481	C6	C4	H10	127.481
C6	C5	H11	124.481	H7	C2	H8	117.045

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: HF/CEP-31G

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	0.032
2	C	-0.673
3	C	-0.059
4	C	-0.059
5	C	-0.383
6	C	-0.383
7	H	0.187
8	H	0.187
9	H	0.297
10	H	0.297
11	H	0.279
12	H	0.279

<r²>	114.687
(<r²>)^1/2	10.709

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)