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	hartrees
Energy at 0K	-231.443463
Energy at 298.15K	-231.449093
HF Energy	-230.642182
Nuclear repulsion energy	200.084642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3105	6.74
2	A₁	3238	3083	7.31
3	A₁	3174	3022	6.81
4	A₁	1748	1665	2.22
5	A₁	1593	1517	17.31
6	A₁	1488	1417	0.02
7	A₁	1403	1336	18.45
8	A₁	1135	1081	0.96
9	A₁	1018	969	1.73
10	A₁	921	877	7.57
11	A₁	681	649	0.00
12	A₂	875	833	0.00
13	A₂	778	740	0.00
14	A₂	686	653	0.00
15	A₂	475	453	0.00
16	B₁	929	884	36.77
17	B₁	902	859	2.68
18	B₁	763	726	68.21
19	B₁	610	581	20.05
20	B₁	195	186	2.63
21	B₂	3256	3101	12.93
22	B₂	3254	3099	15.49
23	B₂	3229	3075	2.05
24	B₂	1662	1583	0.09
25	B₂	1381	1315	0.01
26	B₂	1288	1226	0.06
27	B₂	1134	1080	6.16
28	B₂	981	934	1.52
29	B₂	816	777	1.37
30	B₂	343	327	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.763
C2	0.000	2.109
C3	1.181	-0.128
C4	-1.181	-0.128
C5	0.741	-1.408
C6	-0.741	-1.408
H7	0.927	2.680
H8	-0.927	2.680
H9	2.210	0.219
H10	-2.210	0.219
H11	1.355	-2.304
H12	-1.355	-2.304

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3452	1.4796	1.4796	2.2941	2.2941	2.1290	2.1290	2.2759	2.2759	3.3538	3.3538
C2	1.3452		2.5291	2.5291	3.5935	3.5935	1.0888	1.0888	2.9074	2.9074	4.6164	4.6164
C3	1.4796	2.5291		2.3620	1.3532	2.3094	2.8194	3.5110	1.0860	3.4087	2.1834	3.3421
C4	1.4796	2.5291	2.3620		2.3094	1.3532	3.5110	2.8194	3.4087	1.0860	3.3421	2.1834
C5	2.2941	3.5935	1.3532	2.3094		1.4828	4.0919	4.4150	2.1918	3.3701	1.0867	2.2804
C6	2.2941	3.5935	2.3094	1.3532	1.4828		4.4150	4.0919	3.3701	2.1918	2.2804	1.0867
H7	2.1290	1.0888	2.8194	3.5110	4.0919	4.4150		1.8535	2.7751	3.9867	5.0028	5.4820
H8	2.1290	1.0888	3.5110	2.8194	4.4150	4.0919	1.8535		3.9867	2.7751	5.4820	5.0028
H9	2.2759	2.9074	1.0860	3.4087	2.1918	3.3701	2.7751	3.9867		4.4199	2.6645	4.3681
H10	2.2759	2.9074	3.4087	1.0860	3.3701	2.1918	3.9867	2.7751	4.4199		4.3681	2.6645
H11	3.3538	4.6164	2.1834	3.3421	1.0867	2.2804	5.0028	5.4820	2.6645	4.3681		2.7106
H12	3.3538	4.6164	3.3421	2.1834	2.2804	1.0867	5.4820	5.0028	4.3681	2.6645	2.7106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.658	C1	C2	H8	121.658
C1	C3	C5	108.082	C1	C3	H9	124.311
C1	C4	C6	108.082	C1	C4	H10	124.311
C2	C1	C3	127.040	C2	C1	C4	127.040
C3	C1	C4	105.920	C3	C5	C6	108.958
C3	C5	H11	126.645	C4	C6	C5	108.958
C4	C6	H12	126.645	C5	C3	H9	127.607
C5	C6	H12	124.397	C6	C4	H10	127.607
C6	C5	H11	124.397	H7	C2	H8	116.684

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)