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	hartrees
Energy at 0K	-231.960208
Energy at 298.15K	-231.965796
Nuclear repulsion energy	200.323548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3144	2.96
2	A₁	3142	3121	9.15
3	A₁	3070	3049	6.37
4	A₁	1649	1638	1.25
5	A₁	1488	1478	24.78
6	A₁	1407	1397	0.08
7	A₁	1327	1318	24.86
8	A₁	1066	1058	1.58
9	A₁	990	983	2.02
10	A₁	892	886	6.69
11	A₁	661	657	0.11
12	A₂	902	896	0.00
13	A₂	751	746	0.00
14	A₂	665	660	0.00
15	A₂	471	468	0.00
16	B₁	926	920	34.02
17	B₁	888	882	1.65
18	B₁	766	760	44.72
19	B₁	622	618	39.78
20	B₁	200	199	4.24
21	B₂	3160	3138	10.51
22	B₂	3157	3135	7.84
23	B₂	3132	3110	3.28
24	B₂	1565	1555	0.01
25	B₂	1295	1286	0.14
26	B₂	1215	1207	0.27
27	B₂	1069	1062	9.76
28	B₂	935	929	3.34
29	B₂	782	777	0.78
30	B₂	332	329	0.39

Atom	y (Å)	z (Å)
C1	0.000	0.757
C2	0.000	2.105
C3	1.179	-0.123
C4	-1.179	-0.123
C5	0.737	-1.407
C6	-0.737	-1.407
H7	0.931	2.674
H8	-0.931	2.674
H9	2.209	0.226
H10	-2.209	0.226
H11	1.353	-2.304
H12	-1.353	-2.304

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3481	1.4717	1.4717	2.2865	2.2865	2.1309	2.1309	2.2716	2.2716	3.3474	3.3474
C2	1.3481		2.5215	2.5215	3.5891	3.5891	1.0911	1.0911	2.9001	2.9001	4.6128	4.6128
C3	1.4717	2.5215		2.3582	1.3580	2.3061	2.8084	3.5042	1.0871	3.4056	2.1880	3.3419
C4	1.4717	2.5215	2.3582		2.3061	1.3580	3.5042	2.8084	3.4056	1.0871	3.3419	2.1880
C5	2.2865	3.5891	1.3580	2.3061		1.4731	4.0860	4.4089	2.1987	3.3676	1.0885	2.2739
C6	2.2865	3.5891	2.3061	1.3580	1.4731		4.4089	4.0860	3.3676	2.1987	2.2739	1.0885
H7	2.1309	1.0911	2.8084	3.5042	4.0860	4.4089		1.8626	2.7613	3.9815	4.9963	5.4775
H8	2.1309	1.0911	3.5042	2.8084	4.4089	4.0860	1.8626		3.9815	2.7613	5.4775	4.9963
H9	2.2716	2.9001	1.0871	3.4056	2.1987	3.3676	2.7613	3.9815		4.4172	2.6711	4.3689
H10	2.2716	2.9001	3.4056	1.0871	3.3676	2.1987	3.9815	2.7613	4.4172		4.3689	2.6711
H11	3.3474	4.6128	2.1880	3.3419	1.0885	2.2739	4.9963	5.4775	2.6711	4.3689		2.7059
H12	3.3474	4.6128	3.3419	2.1880	2.2739	1.0885	5.4775	4.9963	4.3689	2.6711	2.7059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.405	C1	C2	H8	121.405
C1	C3	C5	107.740	C1	C3	H9	124.500
C1	C4	C6	107.740	C1	C4	H10	124.500
C2	C1	C3	126.759	C2	C1	C4	126.759
C3	C1	C4	106.482	C3	C5	C6	109.019
C3	C5	H11	126.489	C4	C6	C5	109.019
C4	C6	H12	126.489	C5	C3	H9	127.759
C5	C6	H12	124.493	C6	C4	H10	127.759
C6	C5	H11	124.493	H7	C2	H8	117.190

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: PBEPBE/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	0.135
2	C	-0.226
3	C	-0.152
4	C	-0.152
5	C	-0.104
6	C	-0.104
7	H	0.111
8	H	0.111
9	H	0.092
10	H	0.092
11	H	0.098
12	H	0.098

<r²>	138.835
(<r²>)^1/2	11.783

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)