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	hartrees
Energy at 0K	-231.495251
Energy at 298.15K	-231.500950
HF Energy	-230.661904
Nuclear repulsion energy	198.875348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3134	5.25
2	A₁	3241	3110	5.40
3	A₁	3169	3040	5.16
4	A₁	1735	1665	2.56
5	A₁	1576	1512	20.13
6	A₁	1464	1405	0.15
7	A₁	1379	1323	17.78
8	A₁	1098	1054	0.74
9	A₁	1006	965	1.88
10	A₁	907	870	7.65
11	A₁	672	645	0.00
12	A₂	919	882	0.00
13	A₂	782	750	0.00
14	A₂	695	667	0.00
15	A₂	482	463	0.00
16	B₁	943	905	26.50
17	B₁	926	888	1.30
18	B₁	783	752	51.26
19	B₁	618	593	26.80
20	B₁	203	195	3.16
21	B₂	3264	3132	7.98
22	B₂	3259	3127	14.00
23	B₂	3232	3101	2.24
24	B₂	1642	1575	0.00
25	B₂	1365	1309	0.04
26	B₂	1257	1206	0.03
27	B₂	1102	1057	5.79
28	B₂	969	929	2.06
29	B₂	806	773	1.33
30	B₂	339	325	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.768
C2	0.000	2.121
C3	1.188	-0.127
C4	-1.188	-0.127
C5	0.746	-1.416
C6	-0.746	-1.416
H7	0.937	2.691
H8	-0.937	2.691
H9	2.224	0.221
H10	-2.224	0.221
H11	1.366	-2.317
H12	-1.366	-2.317

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3539	1.4871	1.4871	2.3077	2.3077	2.1396	2.1396	2.2901	2.2901	3.3738	3.3738
C2	1.3539		2.5431	2.5431	3.6155	3.6155	1.0965	1.0965	2.9255	2.9255	4.6442	4.6442
C3	1.4871	2.5431		2.3757	1.3628	2.3239	2.8295	3.5295	1.0929	3.4294	2.1973	3.3644
C4	1.4871	2.5431	2.3757		2.3239	1.3628	3.5295	2.8295	3.4294	1.0929	3.3644	2.1973
C5	2.3077	3.6155	1.3628	2.3239		1.4914	4.1119	4.4387	2.2057	3.3910	1.0939	2.2960
C6	2.3077	3.6155	2.3239	1.3628	1.4914		4.4387	4.1119	3.3910	2.2057	2.2960	1.0939
H7	2.1396	1.0965	2.8295	3.5295	4.1119	4.4387		1.8737	2.7856	4.0116	5.0268	5.5125
H8	2.1396	1.0965	3.5295	2.8295	4.4387	4.1119	1.8737		4.0116	2.7856	5.5125	5.0268
H9	2.2901	2.9255	1.0929	3.4294	2.2057	3.3910	2.7856	4.0116		4.4478	2.6790	4.3966
H10	2.2901	2.9255	3.4294	1.0929	3.3910	2.2057	4.0116	2.7856	4.4478		4.3966	2.6790
H11	3.3738	4.6442	2.1973	3.3644	1.0939	2.2960	5.0268	5.5125	2.6790	4.3966		2.7324
H12	3.3738	4.6442	3.3644	2.1973	2.2960	1.0939	5.5125	5.0268	4.3966	2.6790	2.7324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.303	C1	C2	H8	121.303
C1	C3	C5	108.059	C1	C3	H9	124.445
C1	C4	C6	108.059	C1	C4	H10	124.445
C2	C1	C3	126.989	C2	C1	C4	126.989
C3	C1	C4	106.022	C3	C5	C6	108.930
C3	C5	H11	126.514	C4	C6	C5	108.930
C4	C6	H12	126.514	C5	C3	H9	127.495
C5	C6	H12	124.556	C6	C4	H10	127.495
C6	C5	H11	124.556	H7	C2	H8	117.394

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: QCISD/cc-pVDZ

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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All results from a given calculation for C6H6 (Fulvene)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)