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	hartrees
Energy at 0K	-232.118673
Energy at 298.15K	-232.124411
Nuclear repulsion energy	200.394171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3141	3.29
2	A₁	3230	3117	6.76
3	A₁	3154	3044	4.68
4	A₁	1721	1661	3.76
5	A₁	1554	1499	30.72
6	A₁	1439	1389	0.22
7	A₁	1362	1314	26.10
8	A₁	1084	1046	1.55
9	A₁	1017	981	2.34
10	A₁	913	882	8.52
11	A₁	677	654	0.08
12	A₂	946	912	0.00
13	A₂	780	753	0.00
14	A₂	691	667	0.00
15	A₂	490	472	0.00
16	B₁	961	927	29.63
17	B₁	930	898	1.39
18	B₁	797	769	41.13
19	B₁	640	618	33.51
20	B₁	210	202	3.82
21	B₂	3255	3141	4.54
22	B₂	3249	3136	10.84
23	B₂	3219	3107	3.30
24	B₂	1632	1575	0.00
25	B₂	1343	1296	0.11
26	B₂	1240	1197	0.22
27	B₂	1089	1051	10.17
28	B₂	959	926	2.35
29	B₂	802	774	1.41
30	B₂	342	330	0.49

Atom	y (Å)	z (Å)
C1	0.000	0.758
C2	0.000	2.104
C3	1.179	-0.124
C4	-1.179	-0.124
C5	0.737	-1.406
C6	-0.737	-1.406
H7	0.933	2.673
H8	-0.933	2.673
H9	2.211	0.223
H10	-2.211	0.223
H11	1.354	-2.304
H12	-1.354	-2.304

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3461	1.4722	1.4722	2.2855	2.2855	2.1302	2.1302	2.2744	2.2744	3.3482	3.3482
C2	1.3461		2.5208	2.5208	3.5861	3.5861	1.0928	1.0928	2.9025	2.9025	4.6116	4.6116
C3	1.4722	2.5208		2.3572	1.3555	2.3043	2.8078	3.5047	1.0890	3.4070	2.1870	3.3419
C4	1.4722	2.5208	2.3572		2.3043	1.3555	3.5047	2.8078	3.4070	1.0890	3.3419	2.1870
C5	2.2855	3.5861	1.3555	2.3043		1.4730	4.0832	4.4070	2.1969	3.3673	1.0905	2.2758
C6	2.2855	3.5861	2.3043	1.3555	1.4730		4.4070	4.0832	3.3673	2.1969	2.2758	1.0905
H7	2.1302	1.0928	2.8078	3.5047	4.0832	4.4070		1.8663	2.7628	3.9855	4.9948	5.4775
H8	2.1302	1.0928	3.5047	2.8078	4.4070	4.0832	1.8663		3.9855	2.7628	5.4775	4.9948
H9	2.2744	2.9025	1.0890	3.4070	2.1969	3.3673	2.7628	3.9855		4.4214	2.6684	4.3700
H10	2.2744	2.9025	3.4070	1.0890	3.3673	2.1969	3.9855	2.7628	4.4214		4.3700	2.6684
H11	3.3482	4.6116	2.1870	3.3419	1.0905	2.2758	4.9948	5.4775	2.6684	4.3700		2.7088
H12	3.3482	4.6116	3.3419	2.1870	2.2758	1.0905	5.4775	4.9948	4.3700	2.6684	2.7088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.363	C1	C2	H8	121.363
C1	C3	C5	107.779	C1	C3	H9	124.581
C1	C4	C6	107.779	C1	C4	H10	124.581
C2	C1	C3	126.814	C2	C1	C4	126.814
C3	C1	C4	106.372	C3	C5	C6	109.035
C3	C5	H11	126.449	C4	C6	C5	109.035
C4	C6	H12	126.449	C5	C3	H9	127.640
C5	C6	H12	124.516	C6	C4	H10	127.640
C6	C5	H11	124.516	H7	C2	H8	117.275

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3PW91/cc-pVDZ

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	-0.091
2	C	0.047
3	C	-0.011
4	C	-0.011
5	C	-0.005
6	C	-0.005
7	H	0.045
8	H	0.045
9	H	-0.006
10	H	-0.006
11	H	-0.000
12	H	-0.000

<r²>	138.437
(<r²>)^1/2	11.766

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)