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	hartrees
Energy at 0K	-231.905824
Energy at 298.15K	-231.911543
HF Energy	-231.905824
Nuclear repulsion energy	201.018806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3118	4.49
2	A₁	3258	3096	8.05
3	A₁	3189	3031	5.87
4	A₁	1743	1657	4.79
5	A₁	1576	1498	30.04
6	A₁	1478	1405	0.10
7	A₁	1393	1324	25.69
8	A₁	1116	1060	1.78
9	A₁	1029	978	2.71
10	A₁	927	880	8.35
11	A₁	681	647	0.08
12	A₂	947	899	0.00
13	A₂	788	749	0.00
14	A₂	697	663	0.00
15	A₂	492	468	0.00
16	B₁	969	921	43.84
17	B₁	932	886	2.89
18	B₁	801	761	51.49
19	B₁	644	612	29.26
20	B₁	206	195	3.57
21	B₂	3277	3114	5.84
22	B₂	3276	3113	13.99
23	B₂	3247	3086	3.39
24	B₂	1658	1576	0.04
25	B₂	1367	1300	0.06
26	B₂	1272	1209	0.14
27	B₂	1119	1063	9.43
28	B₂	976	928	1.93
29	B₂	807	767	1.81
30	B₂	338	321	0.45

Atom	y (Å)	z (Å)
C1	0.000	0.756
C2	0.000	2.098
C3	1.176	-0.125
C4	-1.176	-0.125
C5	0.735	-1.401
C6	-0.735	-1.401
H7	0.926	2.667
H8	-0.926	2.667
H9	2.202	0.224
H10	-2.202	0.224
H11	1.348	-2.296
H12	-1.348	-2.296

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3418	1.4690	1.4690	2.2789	2.2789	2.1234	2.1234	2.2652	2.2652	3.3363	3.3363
C2	1.3418		2.5141	2.5141	3.5753	3.5753	1.0870	1.0870	2.8913	2.8913	4.5958	4.5958
C3	1.4690	2.5141		2.3519	1.3508	2.2982	2.8023	3.4942	1.0833	3.3956	2.1783	3.3295
C4	1.4690	2.5141	2.3519		2.2982	1.3508	3.4942	2.8023	3.3956	1.0833	3.3295	2.1783
C5	2.2789	3.5753	1.3508	2.2982		1.4699	4.0724	4.3940	2.1890	3.3563	1.0846	2.2670
C6	2.2789	3.5753	2.2982	1.3508	1.4699		4.3940	4.0724	3.3563	2.1890	2.2670	1.0846
H7	2.1234	1.0870	2.8023	3.4942	4.0724	4.3940		1.8523	2.7560	3.9689	4.9805	5.4589
H8	2.1234	1.0870	3.4942	2.8023	4.3940	4.0724	1.8523		3.9689	2.7560	5.4589	4.9805
H9	2.2652	2.8913	1.0833	3.3956	2.1890	3.3563	2.7560	3.9689		4.4036	2.6604	4.3531
H10	2.2652	2.8913	3.3956	1.0833	3.3563	2.1890	3.9689	2.7560	4.4036		4.3531	2.6604
H11	3.3363	4.5958	2.1783	3.3295	1.0846	2.2670	4.9805	5.4589	2.6604	4.3531		2.6959
H12	3.3363	4.5958	3.3295	2.1783	2.2670	1.0846	5.4589	4.9805	4.3531	2.6604	2.6959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.563	C1	C2	H8	121.563
C1	C3	C5	107.765	C1	C3	H9	124.434
C1	C4	C6	107.765	C1	C4	H10	124.434
C2	C1	C3	126.820	C2	C1	C4	126.820
C3	C1	C4	106.360	C3	C5	C6	109.055
C3	C5	H11	126.532	C4	C6	C5	109.055
C4	C6	H12	126.532	C5	C3	H9	127.801
C5	C6	H12	124.413	C6	C4	H10	127.801
C6	C5	H11	124.413	H7	C2	H8	116.874

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: PBE1PBE/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	0.133
2	C	-0.442
3	C	-0.180
4	C	-0.180
5	C	-0.187
6	C	-0.187
7	H	0.186
8	H	0.186
9	H	0.167
10	H	0.167
11	H	0.169
12	H	0.169

<r²>	137.463
(<r²>)^1/2	11.724

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)