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	hartrees
Energy at 0K	-230.731689
Energy at 298.15K	-230.737807
HF Energy	-230.731689
Nuclear repulsion energy	202.294199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3384	3067	6.05
2	A₁	3360	3045	7.55
3	A₁	3291	2983	9.91
4	A₁	1849	1676	4.03
5	A₁	1680	1523	49.53
6	A₁	1573	1426	0.35
7	A₁	1486	1347	24.76
8	A₁	1195	1083	1.48
9	A₁	1044	946	2.53
10	A₁	960	870	15.19
11	A₁	719	652	0.00
12	A₂	1071	971	0.00
13	A₂	872	790	0.00
14	A₂	773	701	0.00
15	A₂	541	491	0.00
16	B₁	1092	990	45.50
17	B₁	1064	965	1.59
18	B₁	882	799	61.23
19	B₁	679	616	51.80
20	B₁	228	207	4.63
21	B₂	3378	3062	18.23
22	B₂	3373	3057	5.65
23	B₂	3349	3036	2.94
24	B₂	1768	1603	0.10
25	B₂	1462	1325	0.14
26	B₂	1364	1237	0.09
27	B₂	1198	1086	5.60
28	B₂	1035	938	4.32
29	B₂	860	780	2.20
30	B₂	368	334	0.39

Atom	y (Å)	z (Å)
C1	0.000	0.761
C2	0.000	2.082
C3	1.173	-0.131
C4	-1.173	-0.131
C5	0.739	-1.387
C6	-0.739	-1.387
H7	0.916	2.642
H8	-0.916	2.642
H9	2.189	0.206
H10	-2.189	0.206
H11	1.344	-2.270
H12	-1.344	-2.270

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3211	1.4737	1.4737	2.2707	2.2707	2.0927	2.0927	2.2582	2.2582	3.3154	3.3154
C2	1.3211		2.5046	2.5046	3.5461	3.5461	1.0736	1.0736	2.8828	2.8828	4.5547	4.5547
C3	1.4737	2.5046		2.3467	1.3287	2.2874	2.7854	3.4721	1.0701	3.3792	2.1460	3.3033
C4	1.4737	2.5046	2.3467		2.2874	1.3287	3.4721	2.7854	3.3792	1.0701	3.3033	2.1460
C5	2.2707	3.5461	1.3287	2.2874		1.4773	4.0329	4.3554	2.1539	3.3328	1.0710	2.2622
C6	2.2707	3.5461	2.2874	1.3287	1.4773		4.3554	4.0329	3.3328	2.1539	2.2622	1.0710
H7	2.0927	1.0736	2.7854	3.4721	4.0329	4.3554		1.8312	2.7492	3.9466	4.9312	5.4073
H8	2.0927	1.0736	3.4721	2.7854	4.3554	4.0329	1.8312		3.9466	2.7492	5.4073	4.9312
H9	2.2582	2.8828	1.0701	3.3792	2.1539	3.3328	2.7492	3.9466		4.3781	2.6164	4.3142
H10	2.2582	2.8828	3.3792	1.0701	3.3328	2.1539	3.9466	2.7492	4.3781		4.3142	2.6164
H11	3.3154	4.5547	2.1460	3.3033	1.0710	2.2622	4.9312	5.4073	2.6164	4.3142		2.6876
H12	3.3154	4.5547	3.3033	2.1460	2.2622	1.0710	5.4073	4.9312	4.3142	2.6164	2.6876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.479	C1	C2	H8	121.479
C1	C3	C5	108.137	C1	C3	H9	124.416
C1	C4	C6	108.137	C1	C4	H10	124.416
C2	C1	C3	127.233	C2	C1	C4	127.233
C3	C1	C4	105.534	C3	C5	C6	109.096
C3	C5	H11	126.500	C4	C6	C5	109.096
C4	C6	H12	126.500	C5	C3	H9	127.447
C5	C6	H12	124.405	C6	C4	H10	127.447
C6	C5	H11	124.405	H7	C2	H8	117.042

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: HF/Def2TZVPP

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	0.033
2	C	-0.010
3	C	-0.217
4	C	-0.217
5	C	-0.059
6	C	-0.059
7	H	0.075
8	H	0.075
9	H	0.089
10	H	0.089
11	H	0.101
12	H	0.101

<r²>	136.808
(<r²>)^1/2	11.696

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)