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	hartrees
Energy at 0K	-231.132390
Energy at 298.15K	-231.137929
HF Energy	-230.553180
Nuclear repulsion energy	197.762490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3097	11.46
2	A₁	3185	3069	6.55
3	A₁	3114	3001	9.13
4	A₁	1708	1646	1.41
5	A₁	1547	1490	13.24
6	A₁	1481	1427	0.02
7	A₁	1384	1334	15.00
8	A₁	1134	1092	0.89
9	A₁	976	941	2.43
10	A₁	897	864	6.66
11	A₁	678	653	0.06
12	A₂	828	798	0.00
13	A₂	752	724	0.00
14	A₂	661	637	0.00
15	A₂	470	453	0.00
16	B₁	920	887	41.90
17	B₁	866	834	1.87
18	B₁	712	686	81.72
19	B₁	585	564	19.65
20	B₁	186	180	2.43
21	B₂	3203	3086	30.59
22	B₂	3197	3080	12.00
23	B₂	3178	3062	0.54
24	B₂	1608	1550	0.02
25	B₂	1349	1300	0.01
26	B₂	1276	1230	0.09
27	B₂	1130	1089	5.42
28	B₂	968	933	1.29
29	B₂	823	793	0.74
30	B₂	351	338	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.777
C2	0.000	2.135
C3	1.196	-0.130
C4	-1.196	-0.130
C5	0.752	-1.426
C6	-0.752	-1.426
H7	0.929	2.713
H8	-0.929	2.713
H9	2.229	0.217
H10	-2.229	0.217
H11	1.367	-2.327
H12	-1.367	-2.327

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3584	1.5008	1.5008	2.3277	2.3277	2.1475	2.1475	2.2988	2.2988	3.3915	3.3915
C2	1.3584		2.5617	2.5617	3.6398	3.6398	1.0940	1.0940	2.9412	2.9412	4.6668	4.6668
C3	1.5008	2.5617		2.3912	1.3693	2.3394	2.8558	3.5494	1.0906	3.4426	2.2033	3.3752
C4	1.5008	2.5617	2.3912		2.3394	1.3693	3.5494	2.8558	3.4426	1.0906	3.3752	2.2033
C5	2.3277	3.6398	1.3693	2.3394		1.5046	4.1427	4.4674	2.2092	3.4044	1.0907	2.3029
C6	2.3277	3.6398	2.3394	1.3693	1.5046		4.4674	4.1427	3.4044	2.2092	2.3029	1.0907
H7	2.1475	1.0940	2.8558	3.5494	4.1427	4.4674		1.8581	2.8146	4.0258	5.0589	5.5383
H8	2.1475	1.0940	3.5494	2.8558	4.4674	4.1427	1.8581		4.0258	2.8146	5.5383	5.0589
H9	2.2988	2.9412	1.0906	3.4426	2.2092	3.4044	2.8146	4.0258		4.4590	2.6860	4.4052
H10	2.2988	2.9412	3.4426	1.0906	3.4044	2.2092	4.0258	2.8146	4.4590		4.4052	2.6860
H11	3.3915	4.6668	2.2033	3.3752	1.0907	2.3029	5.0589	5.5383	2.6860	4.4052		2.7340
H12	3.3915	4.6668	3.3752	2.2033	2.3029	1.0907	5.5383	5.0589	4.4052	2.6860	2.7340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.877	C1	C2	H8	121.877
C1	C3	C5	108.304	C1	C3	H9	124.249
C1	C4	C6	108.304	C1	C4	H10	124.249
C2	C1	C3	127.191	C2	C1	C4	127.191
C3	C1	C4	105.619	C3	C5	C6	108.887
C3	C5	H11	126.808	C4	C6	C5	108.887
C4	C6	H12	126.808	C5	C3	H9	127.447
C5	C6	H12	124.305	C6	C4	H10	127.447
C6	C5	H11	124.305	H7	C2	H8	116.246

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)