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	hartrees
Energy at 0K	-231.888861
Energy at 298.15K	-231.894416
Nuclear repulsion energy	199.673850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3144	3.69
2	A₁	3164	3120	9.38
3	A₁	3091	3049	5.31
4	A₁	1665	1642	2.41
5	A₁	1506	1486	22.54
6	A₁	1419	1400	0.00
7	A₁	1339	1321	22.56
8	A₁	1075	1061	1.52
9	A₁	998	984	2.27
10	A₁	896	884	5.96
11	A₁	660	651	0.14
12	A₂	899	886	0.00
13	A₂	752	742	0.00
14	A₂	667	657	0.00
15	A₂	470	464	0.00
16	B₁	916	903	35.26
17	B₁	883	871	3.47
18	B₁	771	760	41.98
19	B₁	627	618	24.93
20	B₁	201	198	3.25
21	B₂	3183	3139	1.40
22	B₂	3182	3139	19.28
23	B₂	3153	3110	3.89
24	B₂	1584	1562	0.00
25	B₂	1306	1288	0.10
26	B₂	1221	1204	0.12
27	B₂	1078	1063	9.15
28	B₂	940	927	2.14
29	B₂	778	767	1.37
30	B₂	330	325	0.40

Atom	y (Å)	z (Å)
C1	0.000	0.759
C2	0.000	2.113
C3	1.183	-0.123
C4	-1.183	-0.123
C5	0.738	-1.412
C6	-0.738	-1.412
H7	0.933	2.685
H8	-0.933	2.685
H9	2.215	0.229
H10	-2.215	0.229
H11	1.355	-2.313
H12	-1.355	-2.313

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3542	1.4756	1.4756	2.2930	2.2930	2.1402	2.1402	2.2771	2.2771	3.3572	3.3572
C2	1.3542		2.5299	2.5299	3.6016	3.6016	1.0942	1.0942	2.9076	2.9076	4.6286	4.6286
C3	1.4756	2.5299		2.3659	1.3634	2.3134	2.8194	3.5161	1.0902	3.4159	2.1962	3.3522
C4	1.4756	2.5299	2.3659		2.3134	1.3634	3.5161	2.8194	3.4159	1.0902	3.3522	2.1962
C5	2.2930	3.6016	1.3634	2.3134		1.4764	4.1017	4.4248	2.2076	3.3783	1.0918	2.2791
C6	2.2930	3.6016	2.3134	1.3634	1.4764		4.4248	4.1017	3.3783	2.2076	2.2791	1.0918
H7	2.1402	1.0942	2.8194	3.5161	4.1017	4.4248		1.8656	2.7703	3.9923	5.0155	5.4966
H8	2.1402	1.0942	3.5161	2.8194	4.4248	4.1017	1.8656		3.9923	2.7703	5.4966	5.0155
H9	2.2771	2.9076	1.0902	3.4159	2.2076	3.3783	2.7703	3.9923		4.4294	2.6830	4.3825
H10	2.2771	2.9076	3.4159	1.0902	3.3783	2.2076	3.9923	2.7703	4.4294		4.3825	2.6830
H11	3.3572	4.6286	2.1962	3.3522	1.0918	2.2791	5.0155	5.4966	2.6830	4.3825		2.7110
H12	3.3572	4.6286	3.3522	2.1962	2.2791	1.0918	5.4966	5.0155	4.3825	2.6830	2.7110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.517	C1	C2	H8	121.517
C1	C3	C5	107.672	C1	C3	H9	124.435
C1	C4	C6	107.672	C1	C4	H10	124.435
C2	C1	C3	126.710	C2	C1	C4	126.710
C3	C1	C4	106.581	C3	C5	C6	109.038
C3	C5	H11	126.533	C4	C6	C5	109.038
C4	C6	H12	126.533	C5	C3	H9	127.894
C5	C6	H12	124.429	C6	C4	H10	127.894
C6	C5	H11	124.429	H7	C2	H8	116.966

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: PBEPBE/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	0.121
2	C	-0.303
3	C	-0.108
4	C	-0.108
5	C	-0.113
6	C	-0.113
7	H	0.124
8	H	0.124
9	H	0.092
10	H	0.092
11	H	0.095
12	H	0.095

<r²>	139.134
(<r²>)^1/2	11.795

All results from a given calculation for C6H6 (Fulvene)

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

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)