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	hartrees
Energy at 0K	-232.161384
Energy at 298.15K	-232.167163
HF Energy	-232.161384
Nuclear repulsion energy	201.249983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3112	3.01
2	A₁	3227	3087	8.68
3	A₁	3157	3019	6.92
4	A₁	1746	1670	4.19
5	A₁	1570	1501	35.31
6	A₁	1459	1396	1.18
7	A₁	1374	1314	27.40
8	A₁	1097	1050	1.81
9	A₁	1008	965	2.72
10	A₁	917	877	10.64
11	A₁	684	654	0.01
12	A₂	966	924	0.00
13	A₂	792	758	0.00
14	A₂	699	668	0.00
15	A₂	501	479	0.00
16	B₁	981	938	39.88
17	B₁	952	911	3.43
18	B₁	800	765	52.20
19	B₁	637	609	47.32
20	B₁	204	195	4.41
21	B₂	3249	3107	0.68
22	B₂	3248	3107	19.07
23	B₂	3216	3077	3.95
24	B₂	1654	1582	0.00
25	B₂	1353	1294	0.09
26	B₂	1255	1201	0.30
27	B₂	1102	1054	9.78
28	B₂	970	928	2.49
29	B₂	813	777	1.44
30	B₂	344	329	0.43

Atom	y (Å)	z (Å)
C1	0.000	0.762
C2	0.000	2.096
C3	1.176	-0.128
C4	-1.176	-0.128
C5	0.738	-1.399
C6	-0.738	-1.399
H7	0.926	2.662
H8	-0.926	2.662
H9	2.201	0.217
H10	-2.201	0.217
H11	1.349	-2.292
H12	-1.349	-2.292

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3345	1.4752	1.4752	2.2833	2.2833	2.1141	2.1141	2.2677	2.2677	3.3386	3.3386
C2	1.3345		2.5165	2.5165	3.5722	3.5722	1.0852	1.0852	2.8945	2.8945	4.5911	4.5911
C3	1.4752	2.5165		2.3529	1.3439	2.2979	2.8019	3.4940	1.0813	3.3953	2.1708	3.3256
C4	1.4752	2.5165	2.3529		2.2979	1.3439	3.4940	2.8019	3.3953	1.0813	3.3256	2.1708
C5	2.2833	3.5722	1.3439	2.2979		1.4765	4.0655	4.3889	2.1795	3.3542	1.0821	2.2703
C6	2.2833	3.5722	2.2979	1.3439	1.4765		4.3889	4.0655	3.3542	2.1795	2.2703	1.0821
H7	2.1141	1.0852	2.8019	3.4940	4.0655	4.3889		1.8517	2.7582	3.9699	4.9727	5.4518
H8	2.1141	1.0852	3.4940	2.8019	4.3889	4.0655	1.8517		3.9699	2.7582	5.4518	4.9727
H9	2.2677	2.8945	1.0813	3.3953	2.1795	3.3542	2.7582	3.9699		4.4025	2.6498	4.3472
H10	2.2677	2.8945	3.3953	1.0813	3.3542	2.1795	3.9699	2.7582	4.4025		4.3472	2.6498
H11	3.3386	4.5911	2.1708	3.3256	1.0821	2.2703	4.9727	5.4518	2.6498	4.3472		2.6976
H12	3.3386	4.5911	3.3256	2.1708	2.2703	1.0821	5.4518	4.9727	4.3472	2.6498	2.6976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.443	C1	C2	H8	121.443
C1	C3	C5	108.082	C1	C3	H9	124.280
C1	C4	C6	108.082	C1	C4	H10	124.280
C2	C1	C3	127.111	C2	C1	C4	127.111
C3	C1	C4	105.778	C3	C5	C6	109.029
C3	C5	H11	126.623	C4	C6	C5	109.029
C4	C6	H12	126.623	C5	C3	H9	127.638
C5	C6	H12	124.347	C6	C4	H10	127.638
C6	C5	H11	124.347	H7	C2	H8	117.113

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: wB97X-D/6-311G**

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	-0.106
2	C	-0.136
3	C	-0.105
4	C	-0.105
5	C	-0.114
6	C	-0.114
7	H	0.127
8	H	0.127
9	H	0.105
10	H	0.105
11	H	0.108
12	H	0.108

<r²>	137.500
(<r²>)^1/2	11.726

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)