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	hartrees
Energy at 0K	-232.201025
Energy at 298.15K	-232.206756
Nuclear repulsion energy	200.545806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3123	4.84
2	A₁	3226	3100	9.64
3	A₁	3157	3033	6.24
4	A₁	1717	1650	3.95
5	A₁	1551	1491	27.12
6	A₁	1467	1410	0.01
7	A₁	1383	1329	22.71
8	A₁	1112	1069	1.53
9	A₁	1008	968	3.11
10	A₁	913	877	7.57
11	A₁	678	651	0.06
12	A₂	944	907	0.00
13	A₂	784	754	0.00
14	A₂	695	668	0.00
15	A₂	493	474	0.00
16	B₁	961	924	35.28
17	B₁	929	893	2.96
18	B₁	801	770	42.05
19	B₁	643	618	23.28
20	B₁	210	202	2.77
21	B₂	3245	3118	10.21
22	B₂	3244	3117	14.66
23	B₂	3216	3090	3.84
24	B₂	1636	1572	0.00
25	B₂	1348	1295	0.08
26	B₂	1264	1214	0.08
27	B₂	1115	1071	7.41
28	B₂	969	931	2.61
29	B₂	804	772	1.67
30	B₂	342	328	0.33

Atom	y (Å)	z (Å)
C1	0.000	0.760
C2	0.000	2.104
C3	1.179	-0.126
C4	-1.179	-0.126
C5	0.738	-1.405
C6	-0.738	-1.405
H7	0.925	2.672
H8	-0.925	2.672
H9	2.204	0.222
H10	-2.204	0.222
H11	1.350	-2.299
H12	-1.350	-2.299

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3439	1.4747	1.4747	2.2871	2.2871	2.1246	2.1246	2.2691	2.2691	3.3437	3.3437
C2	1.3439		2.5221	2.5221	3.5854	3.5854	1.0861	1.0861	2.8985	2.8985	4.6052	4.6052
C3	1.4747	2.5221		2.3584	1.3532	2.3046	2.8096	3.5012	1.0825	3.4014	2.1800	3.3349
C4	1.4747	2.5221	2.3584		2.3046	1.3532	3.5012	2.8096	3.4014	1.0825	3.3349	2.1800
C5	2.2871	3.5854	1.3532	2.3046		1.4755	4.0816	4.4035	2.1902	3.3619	1.0838	2.2714
C6	2.2871	3.5854	2.3046	1.3532	1.4755		4.4035	4.0816	3.3619	2.1902	2.2714	1.0838
H7	2.1246	1.0861	2.8096	3.5012	4.0816	4.4035		1.8508	2.7643	3.9751	4.9895	5.4675
H8	2.1246	1.0861	3.5012	2.8096	4.4035	4.0816	1.8508		3.9751	2.7643	5.4675	4.9895
H9	2.2691	2.8985	1.0825	3.4014	2.1902	3.3619	2.7643	3.9751		4.4088	2.6615	4.3577
H10	2.2691	2.8985	3.4014	1.0825	3.3619	2.1902	3.9751	2.7643	4.4088		4.3577	2.6615
H11	3.3437	4.6052	2.1800	3.3349	1.0838	2.2714	4.9895	5.4675	2.6615	4.3577		2.7005
H12	3.3437	4.6052	3.3349	2.1800	2.2714	1.0838	5.4675	4.9895	4.3577	2.6615	2.7005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.568	C1	C2	H8	121.568
C1	C3	C5	107.870	C1	C3	H9	124.371
C1	C4	C6	107.870	C1	C4	H10	124.371
C2	C1	C3	126.908	C2	C1	C4	126.908
C3	C1	C4	106.184	C3	C5	C6	109.038
C3	C5	H11	126.550	C4	C6	C5	109.038
C4	C6	H12	126.550	C5	C3	H9	127.759
C5	C6	H12	124.412	C6	C4	H10	127.759
C6	C5	H11	124.412	H7	C2	H8	116.863

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3LYP/6-31G**

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	0.132
2	C	-0.282
3	C	-0.103
4	C	-0.103
5	C	-0.100
6	C	-0.100
7	H	0.111
8	H	0.111
9	H	0.082
10	H	0.082
11	H	0.084
12	H	0.084

<r²>	138.211
(<r²>)^1/2	11.756

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)