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	hartrees
Energy at 0K	-231.433952
Energy at 298.15K	-231.439592
HF Energy	-230.642579
Nuclear repulsion energy	200.315869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3096	5.62
2	A₁	3247	3074	6.73
3	A₁	3185	3014	5.05
4	A₁	1764	1669	1.15
5	A₁	1606	1520	13.91
6	A₁	1492	1413	0.02
7	A₁	1409	1333	17.73
8	A₁	1138	1077	0.91
9	A₁	1024	969	1.29
10	A₁	926	877	6.80
11	A₁	684	648	0.00
12	A₂	875	828	0.00
13	A₂	780	738	0.00
14	A₂	685	648	0.00
15	A₂	476	451	0.00
16	B₁	932	882	37.92
17	B₁	904	856	2.73
18	B₁	762	721	69.26
19	B₁	611	578	20.10
20	B₁	193	183	2.61
21	B₂	3268	3093	10.04
22	B₂	3264	3089	15.72
23	B₂	3239	3066	1.89
24	B₂	1676	1586	0.06
25	B₂	1388	1313	0.01
26	B₂	1293	1224	0.16
27	B₂	1138	1077	6.15
28	B₂	985	932	1.26
29	B₂	820	777	1.05
30	B₂	346	328	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.767
C2	0.000	2.111
C3	1.180	-0.130
C4	-1.180	-0.130
C5	0.742	-1.408
C6	-0.742	-1.408
H7	0.926	2.683
H8	-0.926	2.683
H9	2.209	0.218
H10	-2.209	0.218
H11	1.355	-2.306
H12	-1.355	-2.306

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3439	1.4817	1.4817	2.2979	2.2979	2.1285	2.1285	2.2762	2.2762	3.3580	3.3580
C2	1.3439		2.5319	2.5319	3.5961	3.5961	1.0889	1.0889	2.9089	2.9089	4.6196	4.6196
C3	1.4817	2.5319		2.3600	1.3517	2.3083	2.8241	3.5138	1.0863	3.4070	2.1835	3.3409
C4	1.4817	2.5319	2.3600		2.3083	1.3517	3.5138	2.8241	3.4070	1.0863	3.3409	2.1835
C5	2.2979	3.5961	1.3517	2.3083		1.4836	4.0955	4.4183	2.1905	3.3695	1.0870	2.2806
C6	2.2979	3.5961	2.3083	1.3517	1.4836		4.4183	4.0955	3.3695	2.1905	2.2806	1.0870
H7	2.1285	1.0889	2.8241	3.5138	4.0955	4.4183		1.8523	2.7789	3.9883	5.0075	5.4858
H8	2.1285	1.0889	3.5138	2.8241	4.4183	4.0955	1.8523		3.9883	2.7789	5.4858	5.0075
H9	2.2762	2.9089	1.0863	3.4070	2.1905	3.3695	2.7789	3.9883		4.4183	2.6649	4.3672
H10	2.2762	2.9089	3.4070	1.0863	3.3695	2.1905	3.9883	2.7789	4.4183		4.3672	2.6649
H11	3.3580	4.6196	2.1835	3.3409	1.0870	2.2806	5.0075	5.4858	2.6649	4.3672		2.7092
H12	3.3580	4.6196	3.3409	2.1835	2.2806	1.0870	5.4858	5.0075	4.3672	2.6649	2.7092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.725	C1	C2	H8	121.725
C1	C3	C5	108.299	C1	C3	H9	124.118
C1	C4	C6	108.299	C1	C4	H10	124.118
C2	C1	C3	127.215	C2	C1	C4	127.215
C3	C1	C4	105.570	C3	C5	C6	108.916
C3	C5	H11	126.768	C4	C6	C5	108.916
C4	C6	H12	126.768	C5	C3	H9	127.583
C5	C6	H12	124.316	C6	C4	H10	127.583
C6	C5	H11	124.316	H7	C2	H8	116.551

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)