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	hartrees
Energy at 0K	-231.446228
Energy at 298.15K	-231.451822
HF Energy	-230.653018
Nuclear repulsion energy	200.752772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3109	5.61
2	A₁	3298	3088	5.73
3	A₁	3231	3026	3.88
4	A₁	1722	1613	4.40
5	A₁	1556	1457	19.14
6	A₁	1496	1401	0.37
7	A₁	1407	1318	20.59
8	A₁	1128	1056	2.25
9	A₁	1039	973	2.25
10	A₁	931	872	6.38
11	A₁	680	637	0.05
12	A₂	859	805	0.00
13	A₂	771	722	0.00
14	A₂	669	626	0.00
15	A₂	460	431	0.00
16	B₁	924	865	26.97
17	B₁	888	832	4.37
18	B₁	743	696	73.52
19	B₁	603	564	9.23
20	B₁	187	175	2.94
21	B₂	3333	3121	6.35
22	B₂	3314	3104	13.68
23	B₂	3289	3080	2.54
24	B₂	1629	1525	0.05
25	B₂	1383	1295	0.02
26	B₂	1289	1207	0.09
27	B₂	1129	1058	6.75
28	B₂	988	925	1.78
29	B₂	816	764	1.09
30	B₂	338	317	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.754
C2	0.000	2.103
C3	1.177	-0.121
C4	-1.177	-0.121
C5	0.734	-1.407
C6	-0.734	-1.407
H7	0.924	2.666
H8	-0.924	2.666
H9	2.200	0.224
H10	-2.200	0.224
H11	1.348	-2.296
H12	-1.348	-2.296

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3488	1.4673	1.4673	2.2824	2.2824	2.1235	2.1235	2.2631	2.2631	3.3349	3.3349
C2	1.3488		2.5170	2.5170	3.5858	3.5858	1.0821	1.0821	2.8935	2.8935	4.6009	4.6009
C3	1.4673	2.5170		2.3544	1.3592	2.3035	2.7993	3.4910	1.0795	3.3949	2.1810	3.3324
C4	1.4673	2.5170	2.3544		2.3035	1.3592	3.4910	2.7993	3.3949	1.0795	3.3324	2.1810
C5	2.2824	3.5858	1.3592	2.3035		1.4690	4.0773	4.3976	2.1922	3.3570	1.0804	2.2644
C6	2.2824	3.5858	2.3035	1.3592	1.4690		4.3976	4.0773	3.3570	2.1922	2.2644	1.0804
H7	2.1235	1.0821	2.7993	3.4910	4.0773	4.3976		1.8479	2.7559	3.9656	4.9803	5.4576
H8	2.1235	1.0821	3.4910	2.7993	4.3976	4.0773	1.8479		3.9656	2.7559	5.4576	4.9803
H9	2.2631	2.8935	1.0795	3.3949	2.1922	3.3570	2.7559	3.9656		4.4001	2.6597	4.3517
H10	2.2631	2.8935	3.3949	1.0795	3.3570	2.1922	3.9656	2.7559	4.4001		4.3517	2.6597
H11	3.3349	4.6009	2.1810	3.3324	1.0804	2.2644	4.9803	5.4576	2.6597	4.3517		2.6961
H12	3.3349	4.6009	3.3324	2.1810	2.2644	1.0804	5.4576	4.9803	4.3517	2.6597	2.6961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.363	C1	C2	H8	121.363
C1	C3	C5	107.641	C1	C3	H9	124.697
C1	C4	C6	107.641	C1	C4	H10	124.697
C2	C1	C3	126.651	C2	C1	C4	126.651
C3	C1	C4	106.698	C3	C5	C6	109.010
C3	C5	H11	126.386	C4	C6	C5	109.010
C4	C6	H12	126.386	C5	C3	H9	127.662
C5	C6	H12	124.604	C6	C4	H10	127.662
C6	C5	H11	124.604	H7	C2	H8	117.274

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: MP2/6-31G**

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	-0.163
2	C	-0.163
3	C	-0.140
4	C	-0.140
5	C	0.008
6	C	-0.285
7	H	0.149
8	H	0.149
9	H	0.148
10	H	0.148
11	H	0.145
12	H	0.145

<r²>	138.136
(<r²>)^1/2	11.753

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)