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	hartrees
Energy at 0K	-231.427913
Energy at 298.15K	-231.434341
HF Energy	-230.586583
Nuclear repulsion energy	212.576506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3103	5.90
2	A₁	3265	3093	6.63
3	A₁	3223	3053	1.93
4	A₁	1636	1550	3.06
5	A₁	1433	1358	0.55
6	A₁	1198	1134	1.73
7	A₁	1116	1057	1.52
8	A₁	991	939	0.11
9	A₁	933	884	0.01
10	A₁	770	729	2.07
11	A₁	685	649	6.44
12	A₂	1128	1068	0.00
13	A₂	922	873	0.00
14	A₂	885	838	0.00
15	A₂	812	769	0.00
16	A₂	538	510	0.00
17	B₁	3247	3076	6.21
18	B₁	1142	1082	17.83
19	B₁	1002	950	0.18
20	B₁	772	731	86.47
21	B₁	647	613	0.72
22	B₁	515	487	10.00
23	B₂	3249	3078	5.99
24	B₂	3222	3052	21.06
25	B₂	1358	1286	4.01
26	B₂	1294	1226	3.99
27	B₂	1231	1166	0.45
28	B₂	992	939	0.23
29	B₂	863	817	5.33
30	B₂	824	781	7.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	0.000	-1.013
C2	-0.735	0.000	-1.013
C3	0.000	1.080	-0.207
C4	0.000	-1.080	-0.207
C5	0.000	0.676	1.259
C6	0.000	-0.676	1.259
H7	1.495	0.000	-1.796
H8	-1.495	0.000	-1.796
H9	0.000	2.120	-0.549
H10	0.000	-2.120	-0.549
H11	0.000	1.362	2.110
H12	0.000	-1.362	2.110

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4693	1.5343	1.5343	2.4814	2.4814	1.0918	2.3635	2.2913	2.2913	3.4846	3.4846
C2	1.4693		1.5343	1.5343	2.4814	2.4814	2.3635	1.0918	2.2913	2.2913	3.4846	3.4846
C3	1.5343	1.5343		2.1597	1.5211	2.2879	2.4341	2.4341	1.0949	3.2183	2.3342	3.3661
C4	1.5343	1.5343	2.1597		2.2879	1.5211	2.4341	2.4341	3.2183	1.0949	3.3661	2.3342
C5	2.4814	2.4814	1.5211	2.2879		1.3523	3.4678	3.4678	2.3138	3.3299	1.0925	2.2083
C6	2.4814	2.4814	2.2879	1.5211	1.3523		3.4678	3.4678	3.3299	2.3138	2.2083	1.0925
H7	1.0918	2.3635	2.4341	2.4341	3.4678	3.4678		2.9906	2.8786	2.8786	4.3981	4.3981
H8	2.3635	1.0918	2.4341	2.4341	3.4678	3.4678	2.9906		2.8786	2.8786	4.3981	4.3981
H9	2.2913	2.2913	1.0949	3.2183	2.3138	3.3299	2.8786	2.8786		4.2405	2.7645	4.3808
H10	2.2913	2.2913	3.2183	1.0949	3.3299	2.3138	2.8786	2.8786	4.2405		4.3808	2.7645
H11	3.4846	3.4846	2.3342	3.3661	1.0925	2.2083	4.3981	4.3981	2.7645	4.3808		2.7236
H12	3.4846	3.4846	3.3661	2.3342	2.2083	1.0925	4.3981	4.3981	4.3808	2.7645	2.7236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.393	C1	C2	C4	61.393
C1	C2	H8	134.163	C1	C3	C2	57.215
C1	C3	C5	108.610	C1	C3	H9	120.344
C1	C4	C2	57.215	C1	C4	C6	108.610
C1	C4	H10	120.344	C2	C1	C3	61.393
C2	C1	C4	61.393	C2	C1	H7	134.163
C2	C3	C5	108.610	C2	C3	H9	120.344
C2	C4	C6	108.610	C2	C4	H10	120.344
C3	C1	C4	89.470	C3	C1	H7	135.237
C3	C2	C4	89.470	C3	C2	H8	135.237
C3	C5	C6	105.392	C3	C5	H11	125.735
C4	C1	H7	135.237	C4	C2	H8	135.237
C4	C6	C5	105.392	C4	C6	H12	125.735
C5	C3	H9	123.554	C5	C6	H12	128.873
C6	C4	H10	123.554	C6	C5	H11	128.873

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCSD/cc-pVDZ

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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All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: CCSD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)