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	hartrees
Energy at 0K	-232.110535
Energy at 298.15K	-232.116155
HF Energy	-232.110535
Nuclear repulsion energy	200.447484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3138	3.92
2	A₁	3156	3115	12.67
3	A₁	3082	3042	9.70
4	A₁	1653	1631	0.94
5	A₁	1485	1465	26.87
6	A₁	1424	1406	0.03
7	A₁	1340	1322	22.43
8	A₁	1081	1067	1.50
9	A₁	989	976	2.70
10	A₁	897	886	6.82
11	A₁	672	663	0.09
12	A₂	911	900	0.00
13	A₂	755	745	0.00
14	A₂	670	661	0.00
15	A₂	474	468	0.00
16	B₁	934	922	33.80
17	B₁	900	888	0.89
18	B₁	768	758	49.24
19	B₁	621	613	46.59
20	B₁	199	196	4.89
21	B₂	3174	3132	16.27
22	B₂	3168	3127	8.90
23	B₂	3145	3104	3.41
24	B₂	1564	1543	0.36
25	B₂	1300	1283	0.27
26	B₂	1227	1211	0.25
27	B₂	1082	1068	8.66
28	B₂	945	933	4.82
29	B₂	795	785	0.53
30	B₂	338	334	0.40

Atom	y (Å)	z (Å)
C1	0.000	0.758
C2	0.000	2.105
C3	1.179	-0.124
C4	-1.179	-0.124
C5	0.737	-1.407
C6	-0.737	-1.407
H7	0.928	2.671
H8	-0.928	2.671
H9	2.204	0.225
H10	-2.204	0.225
H11	1.350	-2.301
H12	-1.350	-2.301

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3461	1.4727	1.4727	2.2875	2.2875	2.1256	2.1256	2.2677	2.2677	3.3442	3.3442
C2	1.3461		2.5210	2.5210	3.5881	3.5881	1.0869	1.0869	2.8965	2.8965	4.6078	4.6078
C3	1.4727	2.5210		2.3585	1.3574	2.3065	2.8059	3.4998	1.0827	3.4014	2.1840	3.3376
C4	1.4727	2.5210	2.3585		2.3065	1.3574	3.4998	2.8059	3.4014	1.0827	3.3376	2.1840
C5	2.2875	3.5881	1.3574	2.3065		1.4743	4.0824	4.4047	2.1947	3.3639	1.0840	2.2709
C6	2.2875	3.5881	2.3065	1.3574	1.4743		4.4047	4.0824	3.3639	2.1947	2.2709	1.0840
H7	2.1256	1.0869	2.8059	3.4998	4.0824	4.4047		1.8552	2.7587	3.9735	4.9898	5.4689
H8	2.1256	1.0869	3.4998	2.8059	4.4047	4.0824	1.8552		3.9735	2.7587	5.4689	4.9898
H9	2.2677	2.8965	1.0827	3.4014	2.1947	3.3639	2.7587	3.9735		4.4083	2.6666	4.3608
H10	2.2677	2.8965	3.4014	1.0827	3.3639	2.1947	3.9735	2.7587	4.4083		4.3608	2.6666
H11	3.3442	4.6078	2.1840	3.3376	1.0840	2.2709	4.9898	5.4689	2.6666	4.3608		2.7008
H12	3.3442	4.6078	3.3376	2.1840	2.2709	1.0840	5.4689	4.9898	4.3608	2.6666	2.7008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.577	C1	C2	H8	121.577
C1	C3	C5	108.191	C1	C3	H9	124.091
C1	C4	C6	108.191	C1	C4	H10	124.091
C2	C1	C3	127.102	C2	C1	C4	127.102
C3	C1	C4	105.795	C3	C5	C6	108.912
C3	C5	H11	126.771	C4	C6	C5	108.912
C4	C6	H12	126.771	C5	C3	H9	127.718
C5	C6	H12	124.317	C6	C4	H10	127.718
C6	C5	H11	124.317	H7	C2	H8	116.846

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.644
2	C	-0.369
3	C	-0.320
4	C	-0.320
5	C	-0.180
6	C	-0.180
7	H	0.127
8	H	0.127
9	H	0.117
10	H	0.117
11	H	0.120
12	H	0.120

<r²>	138.852
(<r²>)^1/2	11.784

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)