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	hartrees
Energy at 0K	-232.115478
Energy at 298.15K	-232.121108
HF Energy	-232.115478
Nuclear repulsion energy	200.489544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3140	4.62
2	A₁	3161	3117	13.35
3	A₁	3087	3044	9.77
4	A₁	1657	1634	1.18
5	A₁	1490	1469	24.68
6	A₁	1426	1406	0.00
7	A₁	1341	1322	23.32
8	A₁	1080	1065	1.52
9	A₁	989	975	2.88
10	A₁	897	885	6.56
11	A₁	672	663	0.08
12	A₂	907	894	0.00
13	A₂	755	745	0.00
14	A₂	668	658	0.00
15	A₂	475	469	0.00
16	B₁	931	918	32.99
17	B₁	893	881	1.53
18	B₁	769	758	43.91
19	B₁	623	614	39.94
20	B₁	200	197	4.18
21	B₂	3179	3134	18.86
22	B₂	3174	3129	9.96
23	B₂	3151	3107	3.58
24	B₂	1570	1548	0.06
25	B₂	1302	1284	0.13
26	B₂	1228	1210	0.20
27	B₂	1082	1066	8.74
28	B₂	947	934	3.96
29	B₂	797	785	0.69
30	B₂	339	334	0.38

Atom	y (Å)	z (Å)
C1	0.000	0.759
C2	0.000	2.104
C3	1.179	-0.124
C4	-1.179	-0.124
C5	0.737	-1.407
C6	-0.737	-1.407
H7	0.928	2.670
H8	-0.928	2.670
H9	2.204	0.225
H10	-2.204	0.225
H11	1.350	-2.300
H12	-1.350	-2.300

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3457	1.4727	1.4727	2.2871	2.2871	2.1248	2.1248	2.2675	2.2675	3.3436	3.3436
C2	1.3457		2.5208	2.5208	3.5873	3.5873	1.0867	1.0867	2.8963	2.8963	4.6069	4.6069
C3	1.4727	2.5208		2.3581	1.3566	2.3059	2.8052	3.4993	1.0825	3.4008	2.1831	3.3369
C4	1.4727	2.5208	2.3581		2.3059	1.3566	3.4993	2.8052	3.4008	1.0825	3.3369	2.1831
C5	2.2871	3.5873	1.3566	2.3059		1.4744	4.0810	4.4035	2.1937	3.3632	1.0839	2.2709
C6	2.2871	3.5873	2.3059	1.3566	1.4744		4.4035	4.0810	3.3632	2.1937	2.2709	1.0839
H7	2.1248	1.0867	2.8052	3.4993	4.0810	4.4035		1.8557	2.7580	3.9731	4.9882	5.4676
H8	2.1248	1.0867	3.4993	2.8052	4.4035	4.0810	1.8557		3.9731	2.7580	5.4676	4.9882
H9	2.2675	2.8963	1.0825	3.4008	2.1937	3.3632	2.7580	3.9731		4.4076	2.6655	4.3599
H10	2.2675	2.8963	3.4008	1.0825	3.3632	2.1937	3.9731	2.7580	4.4076		4.3599	2.6655
H11	3.3436	4.6069	2.1831	3.3369	1.0839	2.2709	4.9882	5.4676	2.6655	4.3599		2.7008
H12	3.3436	4.6069	3.3369	2.1831	2.2709	1.0839	5.4676	4.9882	4.3599	2.6655	2.7008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.553	C1	C2	H8	121.553
C1	C3	C5	108.196	C1	C3	H9	124.094
C1	C4	C6	108.196	C1	C4	H10	124.094
C2	C1	C3	127.109	C2	C1	C4	127.109
C3	C1	C4	105.782	C3	C5	C6	108.913
C3	C5	H11	126.763	C4	C6	C5	108.913
C4	C6	H12	126.763	C5	C3	H9	127.709
C5	C6	H12	124.324	C6	C4	H10	127.709
C6	C5	H11	124.324	H7	C2	H8	116.894

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B97D3/cc-pVTZ

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	0.134
2	C	-0.217
3	C	-0.147
4	C	-0.147
5	C	-0.099
6	C	-0.099
7	H	0.105
8	H	0.105
9	H	0.090
10	H	0.090
11	H	0.094
12	H	0.094

<r²>	138.604
(<r²>)^1/2	11.773

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)