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	hartrees
Energy at 0K	-230.603803
Energy at 298.15K	-230.609410
Nuclear repulsion energy	198.789918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3174	5.30
2	A₁	3176	3147	3.43
3	A₁	3088	3060	3.86
4	A₁	1656	1641	1.87
5	A₁	1484	1471	20.29
6	A₁	1449	1436	0.09
7	A₁	1338	1326	26.99
8	A₁	1101	1091	2.21
9	A₁	965	956	4.41
10	A₁	883	875	7.18
11	A₁	673	667	0.00
12	A₂	913	905	0.00
13	A₂	758	751	0.00
14	A₂	675	669	0.00
15	A₂	481	476	0.00
16	B₁	931	922	53.29
17	B₁	900	892	4.19
18	B₁	759	752	66.54
19	B₁	615	610	38.83
20	B₁	198	196	5.92
21	B₂	3193	3164	9.67
22	B₂	3174	3145	5.06
23	B₂	3167	3138	2.38
24	B₂	1556	1542	0.25
25	B₂	1296	1285	0.03
26	B₂	1230	1219	0.17
27	B₂	1098	1088	11.19
28	B₂	950	942	1.70
29	B₂	800	793	0.71
30	B₂	340	337	0.75

Atom	y (Å)	z (Å)
C1	0.000	0.768
C2	0.000	2.120
C3	1.192	-0.126
C4	-1.192	-0.126
C5	0.746	-1.418
C6	-0.746	-1.418
H7	0.933	2.691
H8	-0.933	2.691
H9	2.221	0.227
H10	-2.221	0.227
H11	1.358	-2.319
H12	-1.358	-2.319

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3523	1.4893	1.4893	2.3093	2.3093	2.1381	2.1381	2.2860	2.2860	3.3718	3.3718
C2	1.3523		2.5423	2.5423	3.6156	3.6156	1.0943	1.0943	2.9186	2.9186	4.6417	4.6417
C3	1.4893	2.5423		2.3830	1.3668	2.3286	2.8289	3.5286	1.0881	3.4307	2.1992	3.3626
C4	1.4893	2.5423	2.3830		2.3286	1.3668	3.5286	2.8289	3.4307	1.0881	3.3626	2.1992
C5	2.3093	3.6156	1.3668	2.3286		1.4915	4.1134	4.4390	2.2092	3.3920	1.0890	2.2883
C6	2.3093	3.6156	2.3286	1.3668	1.4915		4.4390	4.1134	3.3920	2.2092	2.2883	1.0890
H7	2.1381	1.0943	2.8289	3.5286	4.1134	4.4390		1.8668	2.7809	4.0032	5.0279	5.5090
H8	2.1381	1.0943	3.5286	2.8289	4.4390	4.1134	1.8668		4.0032	2.7809	5.5090	5.0279
H9	2.2860	2.9186	1.0881	3.4307	2.2092	3.3920	2.7809	4.0032		4.4421	2.6876	4.3915
H10	2.2860	2.9186	3.4307	1.0881	3.3920	2.2092	4.0032	2.7809	4.4421		4.3915	2.6876
H11	3.3718	4.6417	2.1992	3.3626	1.0890	2.2883	5.0279	5.5090	2.6876	4.3915		2.7154
H12	3.3718	4.6417	3.3626	2.1992	2.2883	1.0890	5.5090	5.0279	4.3915	2.6876	2.7154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.469	C1	C2	H8	121.469
C1	C3	C5	107.831	C1	C3	H9	124.243
C1	C4	C6	107.831	C1	C4	H10	124.243
C2	C1	C3	126.865	C2	C1	C4	126.865
C3	C1	C4	106.270	C3	C5	C6	109.035
C3	C5	H11	126.776	C4	C6	C5	109.035
C4	C6	H12	126.776	C5	C3	H9	127.927
C5	C6	H12	124.189	C6	C4	H10	127.927
C6	C5	H11	124.189	H7	C2	H8	117.061

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: PBEPBE/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	-0.002
2	C	-0.407
3	C	-0.185
4	C	-0.185
5	C	-0.203
6	C	-0.203
7	H	0.213
8	H	0.213
9	H	0.188
10	H	0.188
11	H	0.192
12	H	0.192

<r²>	140.280
(<r²>)^1/2	11.844

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)