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	hartrees
Energy at 0K	-232.279366
Energy at 298.15K	-232.285144
HF Energy	-232.279366
Nuclear repulsion energy	201.226731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3125	2.89
2	A₁	3208	3104	7.55
3	A₁	3138	3036	6.21
4	A₁	1697	1642	1.62
5	A₁	1528	1478	33.04
6	A₁	1457	1409	0.01
7	A₁	1373	1328	23.67
8	A₁	1104	1068	1.68
9	A₁	999	967	2.58
10	A₁	910	880	8.62
11	A₁	680	658	0.04
12	A₂	954	923	0.00
13	A₂	784	758	0.00
14	A₂	694	671	0.00
15	A₂	495	479	0.00
16	B₁	977	946	35.44
17	B₁	943	912	0.84
18	B₁	799	773	49.44
19	B₁	640	619	47.27
20	B₁	212	205	4.77
21	B₂	3225	3120	9.79
22	B₂	3221	3116	5.99
23	B₂	3198	3094	2.77
24	B₂	1613	1560	0.23
25	B₂	1337	1293	0.26
26	B₂	1258	1217	0.27
27	B₂	1106	1070	8.15
28	B₂	965	933	4.58
29	B₂	808	782	0.72
30	B₂	345	334	0.39

Atom	y (Å)	z (Å)
C1	0.000	0.762
C2	0.000	2.099
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	2.197	0.217
H10	-2.197	0.217
H11	1.347	-2.292
H12	-1.347	-2.292

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3368	1.4744	1.4744	2.2860	2.2860	2.1150	2.1150	2.2641	2.2641	3.3387	3.3387
C2	1.3368		2.5183	2.5183	3.5774	3.5774	1.0823	1.0823	2.8935	2.8935	4.5937	4.5937
C3	1.4744	2.5183		2.3502	1.3461	2.2980	2.8053	3.4935	1.0787	3.3900	2.1712	3.3237
C4	1.4744	2.5183	2.3502		2.2980	1.3461	3.4935	2.8053	3.3900	1.0787	3.3237	2.1712
C5	2.2860	3.5774	1.3461	2.2980		1.4758	4.0712	4.3928	2.1788	3.3515	1.0796	2.2677
C6	2.2860	3.5774	2.2980	1.3461	1.4758		4.3928	4.0712	3.3515	2.1788	2.2677	1.0796
H7	2.1150	1.0823	2.8053	3.4935	4.0712	4.3928		1.8444	2.7613	3.9661	4.9764	5.4529
H8	2.1150	1.0823	3.4935	2.8053	4.3928	4.0712	1.8444		3.9661	2.7613	5.4529	4.9764
H9	2.2641	2.8935	1.0787	3.3900	2.1788	3.3515	2.7613	3.9661		4.3946	2.6491	4.3427
H10	2.2641	2.8935	3.3900	1.0787	3.3515	2.1788	3.9661	2.7613	4.3946		4.3427	2.6491
H11	3.3387	4.5937	2.1712	3.3237	1.0796	2.2677	4.9764	5.4529	2.6491	4.3427		2.6946
H12	3.3387	4.5937	3.3237	2.1712	2.2677	1.0796	5.4529	4.9764	4.3427	2.6491	2.6946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.565	C1	C2	H8	121.565
C1	C3	C5	108.201	C1	C3	H9	124.217
C1	C4	C6	108.201	C1	C4	H10	124.217
C2	C1	C3	127.153	C2	C1	C4	127.153
C3	C1	C4	105.694	C3	C5	C6	108.953
C3	C5	H11	126.684	C4	C6	C5	108.953
C4	C6	H12	126.684	C5	C3	H9	127.583
C5	C6	H12	124.363	C6	C4	H10	127.583
C6	C5	H11	124.363	H7	C2	H8	116.869

All results from a given calculation for C₆H₆ (Fulvene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	1.472
2	C	-1.202
3	C	-0.682
4	C	-0.682
5	C	-0.485
6	C	-0.485
7	H	0.249
8	H	0.249
9	H	0.370
10	H	0.370
11	H	0.414
12	H	0.414

<r²>	138.078
(<r²>)^1/2	11.751

All results from a given calculation for C6H6 (Fulvene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Fulvene)