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	hartrees
Energy at 0K	-232.283665
Energy at 298.15K	-232.289423
HF Energy	-232.283665
Nuclear repulsion energy	201.206952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3114	2.99
2	A₁	3213	3093	7.73
3	A₁	3142	3025	6.38
4	A₁	1700	1636	1.74
5	A₁	1531	1474	31.54
6	A₁	1458	1404	0.02
7	A₁	1375	1323	24.59
8	A₁	1106	1064	1.70
9	A₁	1000	963	2.65
10	A₁	911	877	8.70
11	A₁	680	655	0.04
12	A₂	951	915	0.00
13	A₂	783	753	0.00
14	A₂	695	669	0.00
15	A₂	496	477	0.00
16	B₁	975	939	38.45
17	B₁	939	903	1.41
18	B₁	797	768	48.70
19	B₁	639	615	46.34
20	B₁	212	204	4.59
21	B₂	3230	3109	10.64
22	B₂	3227	3106	6.10
23	B₂	3203	3083	3.02
24	B₂	1615	1555	0.05
25	B₂	1340	1289	0.17
26	B₂	1261	1213	0.29
27	B₂	1108	1067	8.40
28	B₂	967	931	4.20
29	B₂	808	778	0.86
30	B₂	346	333	0.37

Atom	y (Å)	z (Å)
C1	0.000	0.763
C2	0.000	2.100
C3	1.175	-0.128
C4	-1.175	-0.128
C5	0.738	-1.401
C6	-0.738	-1.401
H7	0.922	2.666
H8	-0.922	2.666
H9	2.198	0.217
H10	-2.198	0.217
H11	1.348	-2.293
H12	-1.348	-2.293

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3370	1.4745	1.4745	2.2863	2.2863	2.1154	2.1154	2.2643	2.2643	3.3393	3.3393
C2	1.3370		2.5185	2.5185	3.5778	3.5778	1.0825	1.0825	2.8938	2.8938	4.5944	4.5944
C3	1.4745	2.5185		2.3503	1.3463	2.2981	2.8058	3.4940	1.0790	3.3903	2.1716	3.3242
C4	1.4745	2.5185	2.3503		2.2981	1.3463	3.4940	2.8058	3.3903	1.0790	3.3242	2.1716
C5	2.2863	3.5778	1.3463	2.2981		1.4759	4.0719	4.3935	2.1793	3.3520	1.0799	2.2680
C6	2.2863	3.5778	2.2981	1.3463	1.4759		4.3935	4.0719	3.3520	2.1793	2.2680	1.0799
H7	2.1154	1.0825	2.8058	3.4940	4.0719	4.3935		1.8446	2.7616	3.9666	4.9773	5.4539
H8	2.1154	1.0825	3.4940	2.8058	4.3935	4.0719	1.8446		3.9666	2.7616	5.4539	4.9773
H9	2.2643	2.8938	1.0790	3.3903	2.1793	3.3520	2.7616	3.9666		4.3952	2.6497	4.3435
H10	2.2643	2.8938	3.3903	1.0790	3.3520	2.1793	3.9666	2.7616	4.3952		4.3435	2.6497
H11	3.3393	4.5944	2.1716	3.3242	1.0799	2.2680	4.9773	5.4539	2.6497	4.3435		2.6951
H12	3.3393	4.5944	3.3242	2.1716	2.2680	1.0799	5.4539	4.9773	4.3435	2.6497	2.6951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.572	C1	C2	H8	121.572
C1	C3	C5	108.204	C1	C3	H9	124.205
C1	C4	C6	108.204	C1	C4	H10	124.205
C2	C1	C3	127.155	C2	C1	C4	127.155
C3	C1	C4	105.690	C3	C5	C6	108.951
C3	C5	H11	126.683	C4	C6	C5	108.951
C4	C6	H12	126.683	C5	C3	H9	127.592
C5	C6	H12	124.366	C6	C4	H10	127.592
C6	C5	H11	124.366	H7	C2	H8	116.856

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3LYP/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	0.083
2	C	-0.165
3	C	-0.209
4	C	-0.209
5	C	-0.117
6	C	-0.117
7	H	0.110
8	H	0.110
9	H	0.125
10	H	0.125
11	H	0.133
12	H	0.133

<r²>	138.006
(<r²>)^1/2	11.748

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)