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	hartrees
Energy at 0K	-229.239466
Energy at 298.15K	-229.245798
HF Energy	-229.239466
Nuclear repulsion energy	211.855976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3541	3134	1.56
2	A₁	3521	3116	7.04
3	A₁	3490	3089	3.07
4	A₁	1770	1566	0.15
5	A₁	1541	1363	0.14
6	A₁	1287	1139	0.05
7	A₁	1194	1056	0.03
8	A₁	1067	944	1.13
9	A₁	1031	913	0.00
10	A₁	845	748	1.38
11	A₁	800	708	2.92
12	A₂	1200	1062	0.00
13	A₂	1011	895	0.00
14	A₂	975	863	0.00
15	A₂	916	811	0.00
16	A₂	572	506	0.00
17	B₁	3487	3086	12.12
18	B₁	1260	1115	12.62
19	B₁	1085	960	0.06
20	B₁	858	759	33.74
21	B₁	736	652	2.66
22	B₁	542	479	4.71
23	B₂	3504	3101	20.32
24	B₂	3490	3088	0.21
25	B₂	1454	1287	4.81
26	B₂	1396	1235	2.74
27	B₂	1306	1156	0.24
28	B₂	1054	933	0.31
29	B₂	915	810	1.21
30	B₂	877	776	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	0.000	-1.028
C2	-0.736	0.000	-1.028
C3	0.000	1.080	-0.203
C4	0.000	-1.080	-0.203
C5	0.000	0.671	1.266
C6	0.000	-0.671	1.266
H7	1.524	0.000	-1.786
H8	-1.524	0.000	-1.786
H9	0.000	2.126	-0.535
H10	0.000	-2.126	-0.535
H11	0.000	1.369	2.109
H12	0.000	-1.369	2.109

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4718	1.5458	1.5458	2.5014	2.5014	1.0940	2.3842	2.3032	2.3032	3.5006	3.5006
C2	1.4718		1.5458	1.5458	2.5014	2.5014	2.3842	1.0940	2.3032	2.3032	3.5006	3.5006
C3	1.5458	1.5458		2.1601	1.5251	2.2856	2.4492	2.4492	1.0972	3.2230	2.3292	3.3672
C4	1.5458	1.5458	2.1601		2.2856	1.5251	2.4492	2.4492	3.2230	1.0972	3.3672	2.3292
C5	2.5014	2.5014	1.5251	2.2856		1.3416	3.4777	3.4777	2.3154	3.3264	1.0937	2.2066
C6	2.5014	2.5014	2.2856	1.5251	1.3416		3.4777	3.4777	3.3264	2.3154	2.2066	1.0937
H7	1.0940	2.3842	2.4492	2.4492	3.4777	3.4777		3.0489	2.9001	2.9001	4.4010	4.4010
H8	2.3842	1.0940	2.4492	2.4492	3.4777	3.4777	3.0489		2.9001	2.9001	4.4010	4.4010
H9	2.3032	2.3032	1.0972	3.2230	2.3154	3.3264	2.9001	2.9001		4.2517	2.7494	4.3816
H10	2.3032	2.3032	3.2230	1.0972	3.3264	2.3154	2.9001	2.9001	4.2517		4.3816	2.7494
H11	3.5006	3.5006	2.3292	3.3672	1.0937	2.2066	4.4010	4.4010	2.7494	4.3816		2.7375
H12	3.5006	3.5006	3.3672	2.3292	2.2066	1.0937	4.4010	4.4010	4.3816	2.7494	2.7375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.571	C1	C2	C4	61.571
C1	C2	H8	136.123	C1	C3	C2	56.858
C1	C3	C5	109.086	C1	C3	H9	120.293
C1	C4	C2	56.858	C1	C4	C6	109.086
C1	C4	H10	120.293	C2	C1	C3	61.571
C2	C1	C4	61.571	C2	C1	H7	136.123
C2	C3	C5	109.086	C2	C3	H9	120.293
C2	C4	C6	109.086	C2	C4	H10	120.293
C3	C1	C4	88.642	C3	C1	H7	135.506
C3	C2	C4	88.642	C3	C2	H8	135.506
C3	C5	C6	105.565	C3	C5	H11	124.781
C4	C1	H7	135.506	C4	C2	H8	135.506
C4	C6	C5	105.565	C4	C6	H12	124.781
C5	C3	H9	123.171	C5	C6	H12	129.654
C6	C4	H10	123.171	C6	C5	H11	129.654

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3PW91/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	-0.105
2	C	-0.105
3	C	-0.073
4	C	-0.073
5	C	-0.089
6	C	-0.089
7	H	0.098
8	H	0.098
9	H	0.087
10	H	0.087
11	H	0.083
12	H	0.083

<r²>	111.603
(<r²>)^1/2	10.564

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)