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	hartrees
Energy at 0K	-230.788616
Energy at 298.15K	-230.794317
Nuclear repulsion energy	200.507764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3150	4.47
2	A₁	3187	3122	3.61
3	A₁	3102	3039	1.93
4	A₁	1710	1675	3.11
5	A₁	1535	1504	23.42
6	A₁	1435	1406	0.91
7	A₁	1357	1329	32.67
8	A₁	1090	1068	2.08
9	A₁	1026	1005	2.45
10	A₁	919	900	6.89
11	A₁	683	669	0.10
12	A₂	938	919	0.00
13	A₂	771	755	0.00
14	A₂	688	674	0.00
15	A₂	491	481	0.00
16	B₁	959	939	60.39
17	B₁	914	895	4.43
18	B₁	789	773	50.46
19	B₁	640	627	41.35
20	B₁	212	208	4.68
21	B₂	3205	3140	8.01
22	B₂	3199	3134	6.13
23	B₂	3177	3112	2.58
24	B₂	1605	1572	0.35
25	B₂	1330	1303	0.00
26	B₂	1252	1226	0.27
27	B₂	1093	1071	14.44
28	B₂	956	936	1.28
29	B₂	811	795	0.99
30	B₂	335	328	0.55

Atom	y (Å)	z (Å)
C1	0.000	0.755
C2	0.000	2.102
C3	1.176	-0.121
C4	-1.176	-0.121
C5	0.734	-1.407
C6	-0.734	-1.407
H7	0.934	2.675
H8	-0.934	2.675
H9	2.207	0.234
H10	-2.207	0.234
H11	1.351	-2.307
H12	-1.351	-2.307

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3469	1.4666	1.4666	2.2829	2.2829	2.1350	2.1350	2.2679	2.2679	3.3469	3.3469
C2	1.3469		2.5149	2.5149	3.5846	3.5846	1.0955	1.0955	2.8915	2.8915	4.6113	4.6113
C3	1.4666	2.5149		2.3524	1.3598	2.3024	2.8066	3.5027	1.0905	3.4020	2.1931	3.3414
C4	1.4666	2.5149	2.3524		2.3024	1.3598	3.5027	2.8066	3.4020	1.0905	3.3414	2.1931
C5	2.2829	3.5846	1.3598	2.3024		1.4675	4.0867	4.4092	2.2054	3.3678	1.0915	2.2707
C6	2.2829	3.5846	2.3024	1.3598	1.4675		4.4092	4.0867	3.3678	2.2054	2.2707	1.0915
H7	2.1350	1.0955	2.8066	3.5027	4.0867	4.4092		1.8672	2.7532	3.9778	4.9996	5.4809
H8	2.1350	1.0955	3.5027	2.8066	4.4092	4.0867	1.8672		3.9778	2.7532	5.4809	4.9996
H9	2.2679	2.8915	1.0905	3.4020	2.2054	3.3678	2.7532	3.9778		4.4145	2.6817	4.3724
H10	2.2679	2.8915	3.4020	1.0905	3.3678	2.2054	3.9778	2.7532	4.4145		4.3724	2.6817
H11	3.3469	4.6113	2.1931	3.3414	1.0915	2.2707	4.9996	5.4809	2.6817	4.3724		2.7016
H12	3.3469	4.6113	3.3414	2.1931	2.2707	1.0915	5.4809	4.9996	4.3724	2.6817	2.7016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.546	C1	C2	H8	121.546
C1	C3	C5	107.691	C1	C3	H9	124.315
C1	C4	C6	107.691	C1	C4	H10	124.315
C2	C1	C3	126.680	C2	C1	C4	126.680
C3	C1	C4	106.641	C3	C5	C6	108.989
C3	C5	H11	126.587	C4	C6	C5	108.989
C4	C6	H12	126.587	C5	C3	H9	127.994
C5	C6	H12	124.425	C6	C4	H10	127.994
C6	C5	H11	124.425	H7	C2	H8	116.908

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: LSDA/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	0.044
2	C	-0.395
3	C	-0.110
4	C	-0.110
5	C	-0.185
6	C	-0.185
7	H	0.166
8	H	0.166
9	H	0.152
10	H	0.152
11	H	0.153
12	H	0.153

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)