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	hartrees
Energy at 0K	-228.900126
Energy at 298.15K	-228.906480
HF Energy	-228.781799
Nuclear repulsion energy	211.224623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3557	3557	0.64
2	A₁	3540	3540	5.51
3	A₁	3508	3508	2.91
4	A₁	1741	1741	0.44
5	A₁	1536	1536	0.06
6	A₁	1287	1287	0.38
7	A₁	1199	1199	0.23
8	A₁	1069	1069	0.74
9	A₁	1028	1028	0.01
10	A₁	854	854	0.88
11	A₁	801	801	2.30
12	A₂	1213	1213	0.00
13	A₂	1021	1021	0.00
14	A₂	978	978	0.00
15	A₂	921	921	0.00
16	A₂	572	572	0.00
17	B₁	3508	3508	10.25
18	B₁	1274	1274	9.07
19	B₁	1098	1098	0.08
20	B₁	859	859	28.92
21	B₁	740	740	1.93
22	B₁	545	545	3.58
23	B₂	3522	3522	15.05
24	B₂	3507	3507	0.15
25	B₂	1465	1465	3.35
26	B₂	1403	1403	1.16
27	B₂	1319	1319	0.02
28	B₂	1060	1060	0.45
29	B₂	917	917	0.46
30	B₂	880	880	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	0.000	-1.031
C2	-0.738	0.000	-1.031
C3	0.000	1.084	-0.205
C4	0.000	-1.084	-0.205
C5	0.000	0.673	1.271
C6	0.000	-0.673	1.271
H7	1.526	0.000	-1.790
H8	-1.526	0.000	-1.790
H9	0.000	2.130	-0.537
H10	0.000	-2.130	-0.537
H11	0.000	1.371	2.114
H12	0.000	-1.371	2.114

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4766	1.5499	1.5499	2.5099	2.5099	1.0938	2.3882	2.3079	2.3079	3.5094	3.5094
C2	1.4766		1.5499	1.5499	2.5099	2.5099	2.3882	1.0938	2.3079	2.3079	3.5094	3.5094
C3	1.5499	1.5499		2.1676	1.5322	2.2950	2.4527	2.4527	1.0975	3.2308	2.3366	3.3767
C4	1.5499	1.5499	2.1676		2.2950	1.5322	2.4527	2.4527	3.2308	1.0975	3.3767	2.3366
C5	2.5099	2.5099	1.5322	2.2950		1.3470	3.4862	3.4862	2.3216	3.3358	1.0938	2.2111
C6	2.5099	2.5099	2.2950	1.5322	1.3470		3.4862	3.4862	3.3358	2.3216	2.2111	1.0938
H7	1.0938	2.3882	2.4527	2.4527	3.4862	3.4862		3.0523	2.9045	2.9045	4.4100	4.4100
H8	2.3882	1.0938	2.4527	2.4527	3.4862	3.4862	3.0523		2.9045	2.9045	4.4100	4.4100
H9	2.3079	2.3079	1.0975	3.2308	2.3216	3.3358	2.9045	2.9045		4.2599	2.7572	4.3910
H10	2.3079	2.3079	3.2308	1.0975	3.3358	2.3216	2.9045	2.9045	4.2599		4.3910	2.7572
H11	3.5094	3.5094	2.3366	3.3767	1.0938	2.2111	4.4100	4.4100	2.7572	4.3910		2.7416
H12	3.5094	3.5094	3.3767	2.3366	2.2111	1.0938	4.4100	4.4100	4.3910	2.7572	2.7416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.552	C1	C2	C4	61.552
C1	C2	H8	136.076	C1	C3	C2	56.895
C1	C3	C5	109.046	C1	C3	H9	120.359
C1	C4	C2	56.895	C1	C4	C6	109.046
C1	C4	H10	120.359	C2	C1	C3	61.552
C2	C1	C4	61.552	C2	C1	H7	136.076
C2	C3	C5	109.046	C2	C3	H9	120.359
C2	C4	C6	109.046	C2	C4	H10	120.359
C3	C1	C4	88.734	C3	C1	H7	135.469
C3	C2	C4	88.734	C3	C2	H8	135.469
C3	C5	C6	105.533	C3	C5	H11	124.861
C4	C1	H7	135.469	C4	C2	H8	135.469
C4	C6	C5	105.533	C4	C6	H12	124.861
C5	C3	H9	123.127	C5	C6	H12	129.607
C6	C4	H10	123.127	C6	C5	H11	129.607

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP/STO-3G

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	-0.097
2	C	-0.097
3	C	-0.060
4	C	-0.060
5	C	-0.078
6	C	-0.078
7	H	0.087
8	H	0.087
9	H	0.075
10	H	0.075
11	H	0.072
12	H	0.072

<r²>	112.317
(<r²>)^1/2	10.598

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)