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	hartrees
Energy at 0K	-230.647355
Energy at 298.15K	-230.653173
HF Energy	-230.647355
Nuclear repulsion energy	200.338714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3174	5.04
2	A₁	3267	3147	1.82
3	A₁	3178	3061	3.30
4	A₁	1732	1668	4.11
5	A₁	1550	1493	26.57
6	A₁	1500	1445	0.53
7	A₁	1388	1337	29.30
8	A₁	1139	1098	2.47
9	A₁	993	956	5.17
10	A₁	913	880	9.65
11	A₁	697	671	0.01
12	A₂	975	939	0.00
13	A₂	799	770	0.00
14	A₂	712	686	0.00
15	A₂	507	488	0.00
16	B₁	994	957	59.52
17	B₁	960	925	3.78
18	B₁	800	770	73.31
19	B₁	639	615	43.81
20	B₁	205	198	6.23
21	B₂	3284	3164	7.81
22	B₂	3266	3146	3.81
23	B₂	3258	3138	2.25
24	B₂	1628	1568	0.39
25	B₂	1349	1299	0.04
26	B₂	1281	1234	0.17
27	B₂	1137	1095	11.38
28	B₂	985	949	1.56
29	B₂	834	803	1.01
30	B₂	353	340	0.81

Atom	y (Å)	z (Å)
C1	0.000	0.764
C2	0.000	2.103
C3	1.183	-0.127
C4	-1.183	-0.127
C5	0.742	-1.406
C6	-0.742	-1.406
H7	0.926	2.671
H8	-0.926	2.671
H9	2.205	0.222
H10	-2.205	0.222
H11	1.349	-2.300
H12	-1.349	-2.300

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3390	1.4805	1.4805	2.2934	2.2934	2.1192	2.1192	2.2704	2.2704	3.3476	3.3476
C2	1.3390		2.5240	2.5240	3.5867	3.5867	1.0858	1.0858	2.8983	2.8983	4.6048	4.6048
C3	1.4805	2.5240		2.3650	1.3532	2.3106	2.8089	3.5027	1.0798	3.4050	2.1794	3.3361
C4	1.4805	2.5240	2.3650		2.3106	1.3532	3.5027	2.8089	3.4050	1.0798	3.3361	2.1794
C5	2.2934	3.5867	1.3532	2.3106		1.4831	4.0806	4.4043	2.1886	3.3659	1.0805	2.2734
C6	2.2934	3.5867	2.3106	1.3532	1.4831		4.4043	4.0806	3.3659	2.1886	2.2734	1.0805
H7	2.1192	1.0858	2.8089	3.5027	4.0806	4.4043		1.8516	2.7626	3.9744	4.9881	5.4659
H8	2.1192	1.0858	3.5027	2.8089	4.4043	4.0806	1.8516		3.9744	2.7626	5.4659	4.9881
H9	2.2704	2.8983	1.0798	3.4050	2.1886	3.3659	2.7626	3.9744		4.4092	2.6626	4.3571
H10	2.2704	2.8983	3.4050	1.0798	3.3659	2.1886	3.9744	2.7626	4.4092		4.3571	2.6626
H11	3.3476	4.6048	2.1794	3.3361	1.0805	2.2734	4.9881	5.4659	2.6626	4.3571		2.6977
H12	3.3476	4.6048	3.3361	2.1794	2.2734	1.0805	5.4659	4.9881	4.3571	2.6626	2.6977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.497	C1	C2	H8	121.497
C1	C3	C5	107.975	C1	C3	H9	124.189
C1	C4	C6	107.975	C1	C4	H10	124.189
C2	C1	C3	126.993	C2	C1	C4	126.993
C3	C1	C4	106.015	C3	C5	C6	109.018
C3	C5	H11	126.783	C4	C6	C5	109.018
C4	C6	H12	126.783	C5	C3	H9	127.836
C5	C6	H12	124.199	C6	C4	H10	127.836
C6	C5	H11	124.199	H7	C2	H8	117.005

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: HSEh1PBE/3-21G

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	-0.029
2	C	-0.423
3	C	-0.201
4	C	-0.201
5	C	-0.225
6	C	-0.225
7	H	0.227
8	H	0.227
9	H	0.211
10	H	0.211
11	H	0.214
12	H	0.214

<r²>	138.424
(<r²>)^1/2	11.765

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)