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	hartrees
Energy at 0K	-232.087178
Energy at 298.15K	-232.092752
Nuclear repulsion energy	199.150397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3144	4.94
2	A₁	3145	3120	13.90
3	A₁	3077	3053	7.69
4	A₁	1649	1636	2.25
5	A₁	1490	1479	20.85
6	A₁	1427	1416	0.17
7	A₁	1342	1332	19.52
8	A₁	1083	1075	1.32
9	A₁	978	970	2.92
10	A₁	885	878	5.61
11	A₁	659	654	0.09
12	A₂	901	895	0.00
13	A₂	754	748	0.00
14	A₂	669	664	0.00
15	A₂	475	471	0.00
16	B₁	918	911	30.91
17	B₁	886	879	2.96
18	B₁	776	771	36.64
19	B₁	629	624	19.93
20	B₁	207	205	2.52
21	B₂	3163	3138	22.85
22	B₂	3162	3137	8.72
23	B₂	3134	3110	4.30
24	B₂	1572	1560	0.02
25	B₂	1299	1289	0.10
26	B₂	1223	1214	0.06
27	B₂	1085	1076	6.96
28	B₂	942	935	2.83
29	B₂	779	773	1.28
30	B₂	334	331	0.30

Atom	y (Å)	z (Å)
C1	0.000	0.764
C2	0.000	2.119
C3	1.187	-0.126
C4	-1.187	-0.126
C5	0.742	-1.416
C6	-0.742	-1.416
H7	0.931	2.692
H8	-0.931	2.692
H9	2.218	0.226
H10	-2.218	0.226
H11	1.358	-2.316
H12	-1.358	-2.316

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3557	1.4829	1.4829	2.3027	2.3027	2.1417	2.1417	2.2820	2.2820	3.3660	3.3660
C2	1.3557		2.5393	2.5393	3.6126	3.6126	1.0931	1.0931	2.9160	2.9160	4.6388	4.6388
C3	1.4829	2.5393		2.3734	1.3652	2.3206	2.8296	3.5249	1.0892	3.4225	2.1974	3.3577
C4	1.4829	2.5393	2.3734		2.3206	1.3652	3.5249	2.8296	3.4225	1.0892	3.3577	2.1974
C5	2.3027	3.6126	1.3652	2.3206		1.4837	4.1131	4.4361	2.2079	3.3846	1.0907	2.2845
C6	2.3027	3.6126	2.3206	1.3652	1.4837		4.4361	4.1131	3.3846	2.2079	2.2845	1.0907
H7	2.1417	1.0931	2.8296	3.5249	4.1131	4.4361		1.8616	2.7821	3.9996	5.0269	5.5069
H8	2.1417	1.0931	3.5249	2.8296	4.4361	4.1131	1.8616		3.9996	2.7821	5.5069	5.0269
H9	2.2820	2.9160	1.0892	3.4225	2.2079	3.3846	2.7821	3.9996		4.4354	2.6836	4.3872
H10	2.2820	2.9160	3.4225	1.0892	3.3846	2.2079	3.9996	2.7821	4.4354		4.3872	2.6836
H11	3.3660	4.6388	2.1974	3.3577	1.0907	2.2845	5.0269	5.5069	2.6836	4.3872		2.7158
H12	3.3660	4.6388	3.3577	2.1974	2.2845	1.0907	5.5069	5.0269	4.3872	2.6836	2.7158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.622	C1	C2	H8	121.622
C1	C3	C5	107.827	C1	C3	H9	124.332
C1	C4	C6	107.827	C1	C4	H10	124.332
C2	C1	C3	126.845	C2	C1	C4	126.845
C3	C1	C4	106.310	C3	C5	C6	109.018
C3	C5	H11	126.591	C4	C6	C5	109.018
C4	C6	H12	126.591	C5	C3	H9	127.841
C5	C6	H12	124.391	C6	C4	H10	127.841
C6	C5	H11	124.391	H7	C2	H8	116.756

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: BLYP/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	0.168
2	C	-0.262
3	C	-0.087
4	C	-0.087
5	C	-0.072
6	C	-0.072
7	H	0.094
8	H	0.094
9	H	0.054
10	H	0.054
11	H	0.057
12	H	0.057

<r²>	139.985
(<r²>)^1/2	11.832

All results from a given calculation for C6H6 (Fulvene)

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

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)