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	hartrees
Energy at 0K	-232.184920
Energy at 298.15K	-232.190720
HF Energy	-232.184920
Nuclear repulsion energy	201.674190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3111	2.69
2	A₁	3229	3087	7.33
3	A₁	3159	3020	6.14
4	A₁	1745	1668	3.23
5	A₁	1569	1500	36.46
6	A₁	1464	1399	1.25
7	A₁	1376	1315	26.41
8	A₁	1097	1049	1.62
9	A₁	1006	962	2.93
10	A₁	915	874	10.25
11	A₁	684	653	0.01
12	A₂	975	932	0.00
13	A₂	797	762	0.00
14	A₂	702	671	0.00
15	A₂	503	481	0.00
16	B₁	991	947	38.37
17	B₁	961	918	2.68
18	B₁	809	773	46.89
19	B₁	640	612	46.71
20	B₁	205	196	4.03
21	B₂	3249	3106	0.02
22	B₂	3249	3106	16.86
23	B₂	3219	3077	3.34
24	B₂	1653	1580	0.01
25	B₂	1353	1294	0.11
26	B₂	1261	1205	0.19
27	B₂	1102	1054	8.72
28	B₂	973	930	3.17
29	B₂	811	776	1.17
30	B₂	342	327	0.33

Atom	y (Å)	z (Å)
C1	0.000	0.760
C2	0.000	2.091
C3	1.174	-0.128
C4	-1.174	-0.128
C5	0.737	-1.395
C6	-0.737	-1.395
H7	0.924	2.655
H8	-0.924	2.655
H9	2.196	0.216
H10	-2.196	0.216
H11	1.346	-2.286
H12	-1.346	-2.286

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3308	1.4720	1.4720	2.2779	2.2779	2.1083	2.1083	2.2625	2.2625	3.3308	3.3308
C2	1.3308		2.5104	2.5104	3.5633	3.5633	1.0826	1.0826	2.8875	2.8875	4.5798	4.5798
C3	1.4720	2.5104		2.3477	1.3405	2.2927	2.7944	3.4853	1.0788	3.3876	2.1653	3.3179
C4	1.4720	2.5104	2.3477		2.2927	1.3405	3.4853	2.7944	3.3876	1.0788	3.3179	2.1653
C5	2.2779	3.5633	1.3405	2.2927		1.4736	4.0548	4.3777	2.1742	3.3466	1.0795	2.2655
C6	2.2779	3.5633	2.2927	1.3405	1.4736		4.3777	4.0548	3.3466	2.1742	2.2655	1.0795
H7	2.1083	1.0826	2.7944	3.4853	4.0548	4.3777		1.8479	2.7507	3.9602	4.9597	5.4381
H8	2.1083	1.0826	3.4853	2.7944	4.3777	4.0548	1.8479		3.9602	2.7507	5.4381	4.9597
H9	2.2625	2.8875	1.0788	3.3876	2.1742	3.3466	2.7507	3.9602		4.3924	2.6433	4.3372
H10	2.2625	2.8875	3.3876	1.0788	3.3466	2.1742	3.9602	2.7507	4.3924		4.3372	2.6433
H11	3.3308	4.5798	2.1653	3.3179	1.0795	2.2655	4.9597	5.4381	2.6433	4.3372		2.6920
H12	3.3308	4.5798	3.3179	2.1653	2.2655	1.0795	5.4381	4.9597	4.3372	2.6433	2.6920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.407	C1	C2	H8	121.407
C1	C3	C5	108.085	C1	C3	H9	124.270
C1	C4	C6	108.085	C1	C4	H10	124.270
C2	C1	C3	127.114	C2	C1	C4	127.114
C3	C1	C4	105.773	C3	C5	C6	109.029
C3	C5	H11	126.614	C4	C6	C5	109.029
C4	C6	H12	126.614	C5	C3	H9	127.645
C5	C6	H12	124.357	C6	C4	H10	127.645
C6	C5	H11	124.357	H7	C2	H8	117.185

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: wB97X-D/cc-pVTZ

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	0.137
2	C	-0.247
3	C	-0.181
4	C	-0.181
5	C	-0.125
6	C	-0.125
7	H	0.118
8	H	0.118
9	H	0.123
10	H	0.123
11	H	0.120
12	H	0.120

<r²>	137.034
(<r²>)^1/2	11.706

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)