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	hartrees
Energy at 0K	-232.180936
Energy at 298.15K	-232.186698
Nuclear repulsion energy	201.477059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3116	3.03
2	A₁	3217	3093	7.29
3	A₁	3145	3024	5.95
4	A₁	1709	1643	2.29
5	A₁	1542	1482	31.22
6	A₁	1452	1396	0.19
7	A₁	1371	1319	26.80
8	A₁	1100	1058	1.78
9	A₁	1011	972	2.39
10	A₁	915	880	8.75
11	A₁	679	653	0.06
12	A₂	950	914	0.00
13	A₂	784	754	0.00
14	A₂	695	668	0.00
15	A₂	492	474	0.00
16	B₁	971	934	37.23
17	B₁	938	902	1.50
18	B₁	797	766	49.26
19	B₁	640	615	42.53
20	B₁	207	199	4.42
21	B₂	3235	3111	9.63
22	B₂	3233	3109	6.11
23	B₂	3206	3083	3.20
24	B₂	1624	1561	0.01
25	B₂	1343	1291	0.14
26	B₂	1257	1209	0.28
27	B₂	1104	1061	9.12
28	B₂	964	927	3.34
29	B₂	806	775	1.07
30	B₂	341	328	0.42

Atom	y (Å)	z (Å)
C1	0.000	0.756
C2	0.000	2.093
C3	1.174	-0.125
C4	-1.174	-0.125
C5	0.734	-1.398
C6	-0.734	-1.398
H7	0.925	2.658
H8	-0.925	2.658
H9	2.197	0.220
H10	-2.197	0.220
H11	1.346	-2.289
H12	-1.346	-2.289

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3375	1.4669	1.4669	2.2752	2.2752	2.1150	2.1150	2.2613	2.2613	3.3288	3.3288
C2	1.3375		2.5090	2.5090	3.5673	3.5673	1.0835	1.0835	2.8871	2.8871	4.5840	4.5840
C3	1.4669	2.5090		2.3470	1.3471	2.2936	2.7934	3.4848	1.0797	3.3879	2.1711	3.3218
C4	1.4669	2.5090	2.3470		2.2936	1.3471	3.4848	2.7934	3.3879	1.0797	3.3218	2.1711
C5	2.2752	3.5673	1.3471	2.2936		1.4682	4.0602	4.3818	2.1809	3.3477	1.0810	2.2633
C6	2.2752	3.5673	2.2936	1.3471	1.4682		4.3818	4.0602	3.3477	2.1809	2.2633	1.0810
H7	2.1150	1.0835	2.7934	3.4848	4.0602	4.3818		1.8494	2.7500	3.9608	4.9645	5.4430
H8	2.1150	1.0835	3.4848	2.7934	4.3818	4.0602	1.8494		3.9608	2.7500	5.4430	4.9645
H9	2.2613	2.8871	1.0797	3.3879	2.1809	3.3477	2.7500	3.9608		4.3937	2.6487	4.3414
H10	2.2613	2.8871	3.3879	1.0797	3.3477	2.1809	3.9608	2.7500	4.3937		4.3414	2.6487
H11	3.3288	4.5840	2.1711	3.3218	1.0810	2.2633	4.9645	5.4430	2.6487	4.3414		2.6930
H12	3.3288	4.5840	3.3218	2.1711	2.2633	1.0810	5.4430	4.9645	4.3414	2.6487	2.6930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.413	C1	C2	H8	121.413
C1	C3	C5	107.832	C1	C3	H9	124.534
C1	C4	C6	107.832	C1	C4	H10	124.534
C2	C1	C3	126.871	C2	C1	C4	126.871
C3	C1	C4	106.259	C3	C5	C6	109.038
C3	C5	H11	126.455	C4	C6	C5	109.038
C4	C6	H12	126.455	C5	C3	H9	127.634
C5	C6	H12	124.507	C6	C4	H10	127.634
C6	C5	H11	124.507	H7	C2	H8	117.174

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3PW91/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	0.123
2	C	-0.233
3	C	-0.162
4	C	-0.162
5	C	-0.114
6	C	-0.114
7	H	0.116
8	H	0.116
9	H	0.106
10	H	0.106
11	H	0.109
12	H	0.109

<r²>	137.280
(<r²>)^1/2	11.717

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)