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	hartrees
Energy at 0K	-232.167321
Energy at 298.15K	-232.172931
Nuclear repulsion energy	199.893812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3146	3.67
2	A₁	3132	3123	12.26
3	A₁	3063	3054	8.61
4	A₁	1634	1629	0.84
5	A₁	1473	1469	23.30
6	A₁	1418	1414	0.13
7	A₁	1333	1329	22.35
8	A₁	1078	1074	1.55
9	A₁	969	966	2.46
10	A₁	882	880	6.57
11	A₁	662	660	0.06
12	A₂	903	900	0.00
13	A₂	752	750	0.00
14	A₂	666	664	0.00
15	A₂	475	474	0.00
16	B₁	931	928	33.60
17	B₁	890	888	1.33
18	B₁	767	764	44.02
19	B₁	622	620	38.24
20	B₁	206	205	3.87
21	B₂	3149	3140	16.52
22	B₂	3143	3134	8.90
23	B₂	3122	3113	3.40
24	B₂	1554	1550	0.05
25	B₂	1291	1287	0.08
26	B₂	1219	1215	0.23
27	B₂	1079	1076	8.17
28	B₂	939	936	4.15
29	B₂	783	781	0.61
30	B₂	340	339	0.34

Atom	y (Å)	z (Å)
C1	0.000	0.762
C2	0.000	2.111
C3	1.183	-0.126
C4	-1.183	-0.126
C5	0.740	-1.411
C6	-0.740	-1.411
H7	0.928	2.681
H8	-0.928	2.681
H9	2.210	0.221
H10	-2.210	0.221
H11	1.354	-2.306
H12	-1.354	-2.306

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3490	1.4789	1.4789	2.2956	2.2956	2.1308	2.1308	2.2753	2.2753	3.3539	3.3539
C2	1.3490		2.5303	2.5303	3.5989	3.5989	1.0885	1.0885	2.9080	2.9080	4.6203	4.6203
C3	1.4789	2.5303		2.3651	1.3592	2.3123	2.8178	3.5112	1.0845	3.4103	2.1871	3.3449
C4	1.4789	2.5303	2.3651		2.3123	1.3592	3.5112	2.8178	3.4103	1.0845	3.3449	2.1871
C5	2.2956	3.5989	1.3592	2.3123		1.4797	4.0956	4.4181	2.1966	3.3713	1.0858	2.2773
C6	2.2956	3.5989	2.3123	1.3592	1.4797		4.4181	4.0956	3.3713	2.1966	2.2773	1.0858
H7	2.1308	1.0885	2.8178	3.5112	4.0956	4.4181		1.8557	2.7734	3.9867	5.0048	5.4839
H8	2.1308	1.0885	3.5112	2.8178	4.4181	4.0956	1.8557		3.9867	2.7734	5.4839	5.0048
H9	2.2753	2.9080	1.0845	3.4103	2.1966	3.3713	2.7734	3.9867		4.4201	2.6685	4.3693
H10	2.2753	2.9080	3.4103	1.0845	3.3713	2.1966	3.9867	2.7734	4.4201		4.3693	2.6685
H11	3.3539	4.6203	2.1871	3.3449	1.0858	2.2773	5.0048	5.4839	2.6685	4.3693		2.7081
H12	3.3539	4.6203	3.3449	2.1871	2.2773	1.0858	5.4839	5.0048	4.3693	2.6685	2.7081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.530	C1	C2	H8	121.530
C1	C3	C5	107.896	C1	C3	H9	124.432
C1	C4	C6	107.896	C1	C4	H10	124.432
C2	C1	C3	126.905	C2	C1	C4	126.905
C3	C1	C4	106.190	C3	C5	C6	109.009
C3	C5	H11	126.542	C4	C6	C5	109.009
C4	C6	H12	126.542	C5	C3	H9	127.672
C5	C6	H12	124.450	C6	C4	H10	127.672
C6	C5	H11	124.450	H7	C2	H8	116.941

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: BLYP/cc-pVTZ

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	0.166
2	C	-0.248
3	C	-0.142
4	C	-0.142
5	C	-0.099
6	C	-0.099
7	H	0.105
8	H	0.105
9	H	0.085
10	H	0.085
11	H	0.091
12	H	0.091

<r²>	139.648
(<r²>)^1/2	11.817

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)