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	hartrees
Energy at 0K	-232.090863
Energy at 298.15K	-232.096460
Nuclear repulsion energy	198.670722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3162	4.30
2	A₁	3133	3138	12.42
3	A₁	3059	3064	6.46
4	A₁	1642	1644	2.08
5	A₁	1479	1481	22.96
6	A₁	1403	1405	0.01
7	A₁	1319	1321	20.91
8	A₁	1054	1056	1.17
9	A₁	974	976	2.65
10	A₁	878	880	5.93
11	A₁	659	660	0.08
12	A₂	909	911	0.00
13	A₂	752	754	0.00
14	A₂	667	668	0.00
15	A₂	475	475	0.00
16	B₁	925	926	23.64
17	B₁	891	893	1.12
18	B₁	776	778	31.22
19	B₁	627	628	25.20
20	B₁	211	212	2.85
21	B₂	3153	3158	7.84
22	B₂	3151	3156	19.66
23	B₂	3123	3128	3.70
24	B₂	1558	1560	0.04
25	B₂	1283	1285	0.11
26	B₂	1203	1205	0.09
27	B₂	1058	1060	8.43
28	B₂	935	936	2.93
29	B₂	779	780	0.98
30	B₂	338	338	0.32

Atom	y (Å)	z (Å)
C1	0.000	0.765
C2	0.000	2.124
C3	1.189	-0.125
C4	-1.189	-0.125
C5	0.743	-1.419
C6	-0.743	-1.419
H7	0.939	2.696
H8	-0.939	2.696
H9	2.226	0.227
H10	-2.226	0.227
H11	1.364	-2.324
H12	-1.364	-2.324

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3585	1.4849	1.4849	2.3071	2.3071	2.1471	2.1471	2.2905	2.2905	3.3764	3.3764
C2	1.3585		2.5433	2.5433	3.6197	3.6197	1.0997	1.0997	2.9249	2.9249	4.6516	4.6516
C3	1.4849	2.5433		2.3771	1.3688	2.3249	2.8319	3.5333	1.0958	3.4330	2.2056	3.3690
C4	1.4849	2.5433	2.3771		2.3249	1.3688	3.5333	2.8319	3.4330	1.0958	3.3690	2.2056
C5	2.3071	3.6197	1.3688	2.3249		1.4857	4.1197	4.4455	2.2157	3.3948	1.0973	2.2929
C6	2.3071	3.6197	2.3249	1.3688	1.4857		4.4455	4.1197	3.3948	2.2157	2.2929	1.0973
H7	2.1471	1.0997	2.8319	3.5333	4.1197	4.4455		1.8781	2.7847	4.0146	5.0374	5.5226
H8	2.1471	1.0997	3.5333	2.8319	4.4455	4.1197	1.8781		4.0146	2.7847	5.5226	5.0374
H9	2.2905	2.9249	1.0958	3.4330	2.2157	3.3948	2.7847	4.0146		4.4527	2.6920	4.4040
H10	2.2905	2.9249	3.4330	1.0958	3.3948	2.2157	4.0146	2.7847	4.4527		4.4040	2.6920
H11	3.3764	4.6516	2.2056	3.3690	1.0973	2.2929	5.0374	5.5226	2.6920	4.4040		2.7283
H12	3.3764	4.6516	3.3690	2.2056	2.2929	1.0973	5.5226	5.0374	4.4040	2.6920	2.7283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.364	C1	C2	H8	121.364
C1	C3	C5	107.824	C1	C3	H9	124.457
C1	C4	C6	107.824	C1	C4	H10	124.457
C2	C1	C3	126.827	C2	C1	C4	126.827
C3	C1	C4	106.346	C3	C5	C6	109.003
C3	C5	H11	126.509	C4	C6	C5	109.003
C4	C6	H12	126.509	C5	C3	H9	127.720
C5	C6	H12	124.488	C6	C4	H10	127.720
C6	C5	H11	124.488	H7	C2	H8	117.273

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: BLYP/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	-0.016
2	C	0.104
3	C	0.023
4	C	0.023
5	C	0.051
6	C	0.051
7	H	0.001
8	H	0.001
9	H	-0.063
10	H	-0.063
11	H	-0.056
12	H	-0.056

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)