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	hartrees
Energy at 0K	-231.739910
Energy at 298.15K	-231.746350
HF Energy	-230.648068
Nuclear repulsion energy	215.536231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3126	4.23
2	A₁	3265	3107	3.43
3	A₁	3228	3071	1.03
4	A₁	1593	1515	7.15
5	A₁	1413	1344	0.01
6	A₁	1201	1142	4.04
7	A₁	1111	1057	2.91
8	A₁	999	950	0.42
9	A₁	917	873	0.65
10	A₁	774	736	2.79
11	A₁	666	634	5.69
12	A₂	1129	1074	0.00
13	A₂	923	879	0.00
14	A₂	904	861	0.00
15	A₂	789	751	0.00
16	A₂	548	521	0.00
17	B₁	3247	3089	4.17
18	B₁	1120	1066	28.85
19	B₁	996	948	0.01
20	B₁	776	738	98.32
21	B₁	648	617	0.93
22	B₁	519	494	12.15
23	B₂	3255	3096	2.59
24	B₂	3228	3071	12.73
25	B₂	1338	1273	6.09
26	B₂	1280	1218	3.11
27	B₂	1224	1164	2.45
28	B₂	1006	957	0.34
29	B₂	873	831	6.42
30	B₂	830	790	7.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-0.997
C2	-0.725	0.000	-0.997
C3	0.000	1.068	-0.201
C4	0.000	-1.068	-0.201
C5	0.000	0.669	1.239
C6	0.000	-0.669	1.239
H7	1.462	0.000	-1.780
H8	-1.462	0.000	-1.780
H9	0.000	2.090	-0.543
H10	0.000	-2.090	-0.543
H11	0.000	1.342	2.078
H12	0.000	-1.342	2.078

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4501	1.5165	1.5165	2.4443	2.4443	1.0747	2.3226	2.2587	2.2587	3.4325	3.4325
C2	1.4501		1.5165	1.5165	2.4443	2.4443	2.3226	1.0747	2.2587	2.2587	3.4325	3.4325
C3	1.5165	1.5165		2.1359	1.4944	2.2568	2.4018	2.4018	1.0781	3.1768	2.2956	3.3168
C4	1.5165	1.5165	2.1359		2.2568	1.4944	2.4018	2.4018	3.1768	1.0781	3.3168	2.2956
C5	2.4443	2.4443	1.4944	2.2568		1.3390	3.4201	3.4201	2.2793	3.2853	1.0750	2.1791
C6	2.4443	2.4443	2.2568	1.4944	1.3390		3.4201	3.4201	3.2853	2.2793	2.1791	1.0750
H7	1.0747	2.3226	2.4018	2.4018	3.4201	3.4201		2.9236	2.8347	2.8347	4.3379	4.3379
H8	2.3226	1.0747	2.4018	2.4018	3.4201	3.4201	2.9236		2.8347	2.8347	4.3379	4.3379
H9	2.2587	2.2587	1.0781	3.1768	2.2793	3.2853	2.8347	2.8347		4.1809	2.7259	4.3185
H10	2.2587	2.2587	3.1768	1.0781	3.2853	2.2793	2.8347	2.8347	4.1809		4.3185	2.7259
H11	3.4325	3.4325	2.2956	3.3168	1.0750	2.1791	4.3379	4.3379	2.7259	4.3185		2.6833
H12	3.4325	3.4325	3.3168	2.2956	2.1791	1.0750	4.3379	4.3379	4.3185	2.7259	2.6833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.437	C1	C2	C4	61.437
C1	C2	H8	133.276	C1	C3	C2	57.127
C1	C3	C5	108.544	C1	C3	H9	120.097
C1	C4	C2	57.127	C1	C4	C6	108.544
C1	C4	H10	120.097	C2	C1	C3	61.437
C2	C1	C4	61.437	C2	C1	H7	133.276
C2	C3	C5	108.544	C2	C3	H9	120.097
C2	C4	C6	108.544	C2	C4	H10	120.097
C3	C1	C4	89.536	C3	C1	H7	135.224
C3	C2	C4	89.536	C3	C2	H8	135.224
C3	C5	C6	105.465	C3	C5	H11	125.831
C4	C1	H7	135.224	C4	C2	H8	135.224
C4	C6	C5	105.465	C4	C6	H12	125.831
C5	C3	H9	123.952	C5	C6	H12	128.704
C6	C4	H10	123.952	C6	C5	H11	128.704

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)