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	hartrees
Energy at 0K	-231.917586
Energy at 298.15K	-231.923267
HF Energy	-231.664327
Nuclear repulsion energy	200.594563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3111	5.97
2	A₁	3256	3090	8.89
3	A₁	3191	3029	6.38
4	A₁	1720	1633	4.01
5	A₁	1555	1476	24.23
6	A₁	1488	1413	0.08
7	A₁	1399	1328	22.31
8	A₁	1125	1068	1.81
9	A₁	1021	969	2.75
10	A₁	922	875	7.32
11	A₁	680	646	0.05
12	A₂	910	864	0.00
13	A₂	781	741	0.00
14	A₂	689	654	0.00
15	A₂	486	461	0.00
16	B₁	950	902	37.01
17	B₁	912	865	2.39
18	B₁	783	743	55.36
19	B₁	634	602	21.61
20	B₁	204	194	3.00
21	B₂	3277	3111	8.59
22	B₂	3272	3106	16.82
23	B₂	3246	3082	2.92
24	B₂	1635	1552	0.05
25	B₂	1366	1297	0.04
26	B₂	1281	1215	0.06
27	B₂	1126	1069	7.65
28	B₂	981	931	2.17
29	B₂	811	770	1.50
30	B₂	340	323	0.28

Atom	y (Å)	z (Å)
C1	0.000	0.758
C2	0.000	2.104
C3	1.178	-0.125
C4	-1.178	-0.125
C5	0.737	-1.406
C6	-0.737	-1.406
H7	0.925	2.672
H8	-0.925	2.672
H9	2.203	0.223
H10	-2.203	0.223
H11	1.350	-2.299
H12	-1.350	-2.299

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3457	1.4721	1.4721	2.2858	2.2858	2.1258	2.1258	2.2670	2.2670	3.3417	3.3417
C2	1.3457		2.5205	2.5205	3.5860	3.5860	1.0854	1.0854	2.8965	2.8965	4.6049	4.6049
C3	1.4721	2.5205		2.3563	1.3551	2.3041	2.8083	3.4991	1.0822	3.3990	2.1812	3.3343
C4	1.4721	2.5205	2.3563		2.3041	1.3551	3.4991	2.8083	3.3990	1.0822	3.3343	2.1812
C5	2.2858	3.5860	1.3551	2.3041		1.4737	4.0823	4.4035	2.1915	3.3610	1.0832	2.2696
C6	2.2858	3.5860	2.3041	1.3551	1.4737		4.4035	4.0823	3.3610	2.1915	2.2696	1.0832
H7	2.1258	1.0854	2.8083	3.4991	4.0823	4.4035		1.8490	2.7627	3.9723	4.9895	5.4668
H8	2.1258	1.0854	3.4991	2.8083	4.4035	4.0823	1.8490		3.9723	2.7627	5.4668	4.9895
H9	2.2670	2.8965	1.0822	3.3990	2.1915	3.3610	2.7627	3.9723		4.4060	2.6627	4.3568
H10	2.2670	2.8965	3.3990	1.0822	3.3610	2.1915	3.9723	2.7627	4.4060		4.3568	2.6627
H11	3.3417	4.6049	2.1812	3.3343	1.0832	2.2696	4.9895	5.4668	2.6627	4.3568		2.6991
H12	3.3417	4.6049	3.3343	2.1812	2.2696	1.0832	5.4668	4.9895	4.3568	2.6627	2.6991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.592	C1	C2	H8	121.592
C1	C3	C5	107.830	C1	C3	H9	124.423
C1	C4	C6	107.830	C1	C4	H10	124.423
C2	C1	C3	126.836	C2	C1	C4	126.836
C3	C1	C4	106.327	C3	C5	C6	109.006
C3	C5	H11	126.548	C4	C6	C5	109.006
C4	C6	H12	126.548	C5	C3	H9	127.747
C5	C6	H12	124.446	C6	C4	H10	127.747
C6	C5	H11	124.446	H7	C2	H8	116.815

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.130
2	C	-0.410
3	C	-0.178
4	C	-0.178
5	C	-0.176
6	C	-0.176
7	H	0.174
8	H	0.174
9	H	0.159
10	H	0.159
11	H	0.161
12	H	0.161

<r²>	138.208
(<r²>)^1/2	11.756

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)