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	hartrees
Energy at 0K	-228.267468
Energy at 298.15K	-228.272801
HF Energy	-227.810629
Nuclear repulsion energy	196.140095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3470	3470	0.15
2	A₁	3442	3442	8.21
3	A₁	3360	3360	8.33
4	A₁	1795	1795	5.00
5	A₁	1650	1650	0.81
6	A₁	1557	1557	0.46
7	A₁	1465	1465	3.76
8	A₁	1166	1166	0.18
9	A₁	1035	1035	3.89
10	A₁	930	930	1.38
11	A₁	688	688	0.02
12	A₂	963	963	0.00
13	A₂	821	821	0.00
14	A₂	745	745	0.00
15	A₂	504	504	0.00
16	B₁	976	976	0.01
17	B₁	942	942	11.09
18	B₁	804	804	14.00
19	B₁	611	611	3.87
20	B₁	196	196	0.98
21	B₂	3502	3502	0.17
22	B₂	3463	3463	0.16
23	B₂	3436	3436	2.12
24	B₂	1714	1714	0.02
25	B₂	1432	1432	0.11
26	B₂	1325	1325	0.05
27	B₂	1165	1165	0.05
28	B₂	1017	1017	0.01
29	B₂	839	839	0.57
30	B₂	349	349	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.790
C2	0.000	2.153
C3	1.206	-0.139
C4	-1.206	-0.139
C5	0.761	-1.433
C6	-0.761	-1.433
H7	0.941	2.735
H8	-0.941	2.735
H9	2.253	0.215
H10	-2.253	0.215
H11	1.378	-2.350
H12	-1.378	-2.350

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3637	1.5223	1.5223	2.3490	2.3490	2.1615	2.1615	2.3249	2.3249	3.4290	3.4290
C2	1.3637		2.5904	2.5904	3.6658	3.6658	1.1069	1.1069	2.9720	2.9720	4.7098	4.7098
C3	1.5223	2.5904		2.4125	1.3680	2.3546	2.8866	3.5882	1.1046	3.4770	2.2181	3.4010
C4	1.5223	2.5904	2.4125		2.3546	1.3680	3.5882	2.8866	3.4770	1.1046	3.4010	2.2181
C5	2.3490	3.6658	1.3680	2.3546		1.5223	4.1719	4.5024	2.2222	3.4347	1.1057	2.3274
C6	2.3490	3.6658	2.3546	1.3680	1.5223		4.5024	4.1719	3.4347	2.2222	2.3274	1.1057
H7	2.1615	1.1069	2.8866	3.5882	4.1719	4.5024		1.8830	2.8414	4.0690	5.1046	5.5897
H8	2.1615	1.1069	3.5882	2.8866	4.5024	4.1719	1.8830		4.0690	2.8414	5.5897	5.1046
H9	2.3249	2.9720	1.1046	3.4770	2.2222	3.4347	2.8414	4.0690		4.5054	2.7103	4.4451
H10	2.3249	2.9720	3.4770	1.1046	3.4347	2.2222	4.0690	2.8414	4.5054		4.4451	2.7103
H11	3.4290	4.7098	2.2181	3.4010	1.1057	2.3274	5.1046	5.5897	2.7103	4.4451		2.7552
H12	3.4290	4.7098	3.4010	2.2181	2.3274	1.1057	5.5897	5.1046	4.4451	2.7103	2.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.727	C1	C2	H8	121.727
C1	C3	C5	108.606	C1	C3	H9	123.730
C1	C4	C6	108.606	C1	C4	H10	123.730
C2	C1	C3	127.593	C2	C1	C4	127.593
C3	C1	C4	104.813	C3	C5	C6	108.987
C3	C5	H11	127.127	C4	C6	C5	108.987
C4	C6	H12	127.127	C5	C3	H9	127.665
C5	C6	H12	123.886	C6	C4	H10	127.665
C6	C5	H11	123.886	H7	C2	H8	116.546

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: QCISD/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)