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	hartrees
Energy at 0K	-230.824430
Energy at 298.15K	-230.830216
Nuclear repulsion energy	200.050175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3154	5.54
2	A₁	3254	3127	2.42
3	A₁	3165	3042	3.93
4	A₁	1717	1651	3.51
5	A₁	1538	1478	25.79
6	A₁	1494	1436	0.12
7	A₁	1381	1328	28.50
8	A₁	1136	1092	2.43
9	A₁	984	946	4.97
10	A₁	906	871	9.51
11	A₁	692	665	0.01
12	A₂	966	929	0.00
13	A₂	793	762	0.00
14	A₂	706	679	0.00
15	A₂	503	483	0.00
16	B₁	985	947	59.05
17	B₁	953	916	3.79
18	B₁	794	763	73.23
19	B₁	634	610	42.88
20	B₁	204	196	6.09
21	B₂	3271	3144	9.34
22	B₂	3251	3125	4.31
23	B₂	3245	3119	2.31
24	B₂	1616	1553	0.31
25	B₂	1341	1289	0.05
26	B₂	1272	1223	0.17
27	B₂	1133	1089	11.01
28	B₂	979	941	1.66
29	B₂	827	795	0.97
30	B₂	352	338	0.81

Atom	y (Å)	z (Å)
C1	0.000	0.766
C2	0.000	2.107
C3	1.184	-0.127
C4	-1.184	-0.127
C5	0.743	-1.408
C6	-0.743	-1.408
H7	0.926	2.675
H8	-0.926	2.675
H9	2.207	0.221
H10	-2.207	0.221
H11	1.350	-2.302
H12	-1.350	-2.302

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3410	1.4833	1.4833	2.2972	2.2972	2.1218	2.1218	2.2737	2.2737	3.3521	3.3521
C2	1.3410		2.5284	2.5284	3.5924	3.5924	1.0863	1.0863	2.9034	2.9034	4.6112	4.6112
C3	1.4833	2.5284		2.3689	1.3550	2.3140	2.8138	3.5078	1.0804	3.4096	2.1816	3.3401
C4	1.4833	2.5284	2.3689		2.3140	1.3550	3.5078	2.8138	3.4096	1.0804	3.3401	2.1816
C5	2.2972	3.5924	1.3550	2.3140		1.4853	4.0869	4.4107	2.1904	3.3697	1.0811	2.2759
C6	2.2972	3.5924	2.3140	1.3550	1.4853		4.4107	4.0869	3.3697	2.1904	2.2759	1.0811
H7	2.1218	1.0863	2.8138	3.5078	4.0869	4.4107		1.8520	2.7685	3.9800	4.9952	5.4729
H8	2.1218	1.0863	3.5078	2.8138	4.4107	4.0869	1.8520		3.9800	2.7685	5.4729	4.9952
H9	2.2737	2.9034	1.0804	3.4096	2.1904	3.3697	2.7685	3.9800		4.4147	2.6646	4.3614
H10	2.2737	2.9034	3.4096	1.0804	3.3697	2.1904	3.9800	2.7685	4.4147		4.3614	2.6646
H11	3.3521	4.6112	2.1816	3.3401	1.0811	2.2759	4.9952	5.4729	2.6646	4.3614		2.7004
H12	3.3521	4.6112	3.3401	2.1816	2.2759	1.0811	5.4729	4.9952	4.3614	2.6646	2.7004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.527	C1	C2	H8	121.527
C1	C3	C5	107.980	C1	C3	H9	124.216
C1	C4	C6	107.980	C1	C4	H10	124.216
C2	C1	C3	127.009	C2	C1	C4	127.009
C3	C1	C4	105.982	C3	C5	C6	109.029
C3	C5	H11	126.781	C4	C6	C5	109.029
C4	C6	H12	126.781	C5	C3	H9	127.805
C5	C6	H12	124.190	C6	C4	H10	127.805
C6	C5	H11	124.190	H7	C2	H8	116.946

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3PW91/3-21G

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	-0.021
2	C	-0.424
3	C	-0.200
4	C	-0.200
5	C	-0.222
6	C	-0.222
7	H	0.225
8	H	0.225
9	H	0.208
10	H	0.208
11	H	0.211
12	H	0.211

<r²>	138.732
(<r²>)^1/2	11.778

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)