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	hartrees
Energy at 0K	-230.795495
Energy at 298.15K	-230.801767
HF Energy	-230.795495
Nuclear repulsion energy	214.933852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3139	4.56
2	A₁	3166	3106	8.06
3	A₁	3139	3080	0.34
4	A₁	1623	1592	2.08
5	A₁	1420	1393	0.07
6	A₁	1195	1172	2.04
7	A₁	1095	1074	2.43
8	A₁	983	964	0.70
9	A₁	930	913	0.19
10	A₁	758	744	1.35
11	A₁	676	663	9.23
12	A₂	1088	1067	0.00
13	A₂	879	863	0.00
14	A₂	848	832	0.00
15	A₂	789	774	0.00
16	A₂	538	528	0.00
17	B₁	3146	3087	11.80
18	B₁	1099	1079	26.01
19	B₁	965	947	0.16
20	B₁	762	748	79.63
21	B₁	618	606	1.50
22	B₁	505	496	13.55
23	B₂	3175	3116	2.43
24	B₂	3142	3083	17.08
25	B₂	1321	1296	4.41
26	B₂	1256	1233	6.06
27	B₂	1197	1174	1.65
28	B₂	977	959	0.13
29	B₂	854	838	8.08
30	B₂	811	796	10.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	0.000	-1.003
C2	-0.721	0.000	-1.003
C3	0.000	1.066	-0.200
C4	0.000	-1.066	-0.200
C5	0.000	0.670	1.243
C6	0.000	-0.670	1.243
H7	1.481	0.000	-1.788
H8	-1.481	0.000	-1.788
H9	0.000	2.106	-0.545
H10	0.000	-2.106	-0.545
H11	0.000	1.354	2.093
H12	0.000	-1.354	2.093

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4416	1.5174	1.5174	2.4522	2.4522	1.0930	2.3378	2.2724	2.2724	3.4559	3.4559
C2	1.4416		1.5174	1.5174	2.4522	2.4522	2.3378	1.0930	2.2724	2.2724	3.4559	3.4559
C3	1.5174	1.5174		2.1328	1.4960	2.2572	2.4198	2.4198	1.0952	3.1909	2.3110	3.3343
C4	1.5174	1.5174	2.1328		2.2572	1.4960	2.4198	2.4198	3.1909	1.0952	3.3343	2.3110
C5	2.4522	2.4522	1.4960	2.2572		1.3396	3.4397	3.4397	2.2930	3.3014	1.0918	2.1955
C6	2.4522	2.4522	2.2572	1.4960	1.3396		3.4397	3.4397	3.3014	2.2930	2.1955	1.0918
H7	1.0930	2.3378	2.4198	2.4198	3.4397	3.4397		2.9623	2.8591	2.8591	4.3700	4.3700
H8	2.3378	1.0930	2.4198	2.4198	3.4397	3.4397	2.9623		2.8591	2.8591	4.3700	4.3700
H9	2.2724	2.2724	1.0952	3.1909	2.2930	3.3014	2.8591	2.8591		4.2115	2.7431	4.3511
H10	2.2724	2.2724	3.1909	1.0952	3.3014	2.2930	2.8591	2.8591	4.2115		4.3511	2.7431
H11	3.4559	3.4559	2.3110	3.3343	1.0918	2.1955	4.3700	4.3700	2.7431	4.3511		2.7085
H12	3.4559	3.4559	3.3343	2.3110	2.1955	1.0918	4.3700	4.3700	4.3511	2.7431	2.7085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.640	C1	C2	C4	61.640
C1	C2	H8	134.080	C1	C3	C2	56.720
C1	C3	C5	108.925	C1	C3	H9	120.002
C1	C4	C2	56.720	C1	C4	C6	108.925
C1	C4	H10	120.002	C2	C1	C3	61.640
C2	C1	C4	61.640	C2	C1	H7	134.080
C2	C3	C5	108.925	C2	C3	H9	120.002
C2	C4	C6	108.925	C2	C4	H10	120.002
C3	C1	C4	89.300	C3	C1	H7	135.308
C3	C2	C4	89.300	C3	C2	H8	135.308
C3	C5	C6	105.374	C3	C5	H11	125.800
C4	C1	H7	135.308	C4	C2	H8	135.308
C4	C6	C5	105.374	C4	C6	H12	125.800
C5	C3	H9	123.747	C5	C6	H12	128.826
C6	C4	H10	123.747	C6	C5	H11	128.826

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: LSDA/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	-0.107
2	C	-0.107
3	C	-0.260
4	C	-0.260
5	C	-0.106
6	C	-0.106
7	H	0.164
8	H	0.164
9	H	0.160
10	H	0.160
11	H	0.150
12	H	0.150

<r²>	110.075
(<r²>)^1/2	10.492

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)