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	hartrees
Energy at 0K	-231.439794
Energy at 298.15K	-231.446105
HF Energy	-230.593311
Nuclear repulsion energy	212.802809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3185	5.34
2	A₁	3273	3172	5.52
3	A₁	3235	3135	1.33
4	A₁	1568	1520	7.88
5	A₁	1392	1349	0.09
6	A₁	1181	1145	3.87
7	A₁	1101	1067	2.76
8	A₁	991	961	0.33
9	A₁	905	877	0.58
10	A₁	758	734	3.09
11	A₁	650	630	5.51
12	A₂	1110	1076	0.00
13	A₂	895	868	0.00
14	A₂	855	829	0.00
15	A₂	770	746	0.00
16	A₂	530	514	0.00
17	B₁	3255	3155	6.30
18	B₁	1105	1071	28.00
19	B₁	976	946	0.25
20	B₁	746	723	95.79
21	B₁	610	591	3.01
22	B₁	501	485	14.42
23	B₂	3260	3160	4.26
24	B₂	3236	3136	15.51
25	B₂	1333	1292	4.52
26	B₂	1258	1219	4.13
27	B₂	1211	1173	1.79
28	B₂	994	963	0.62
29	B₂	861	835	6.42
30	B₂	813	788	6.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	0.000	-1.009
C2	-0.736	0.000	-1.009
C3	0.000	1.081	-0.202
C4	0.000	-1.081	-0.202
C5	0.000	0.680	1.253
C6	0.000	-0.680	1.253
H7	1.485	0.000	-1.800
H8	-1.485	0.000	-1.800
H9	0.000	2.117	-0.549
H10	0.000	-2.117	-0.549
H11	0.000	1.361	2.103
H12	0.000	-1.361	2.103

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4721	1.5370	1.5370	2.4738	2.4738	1.0889	2.3573	2.2878	2.2878	3.4758	3.4758
C2	1.4721		1.5370	1.5370	2.4738	2.4738	2.3573	1.0889	2.2878	2.2878	3.4758	3.4758
C3	1.5370	1.5370		2.1628	1.5093	2.2844	2.4344	2.4344	1.0919	3.2169	2.3224	3.3585
C4	1.5370	1.5370	2.1628		2.2844	1.5093	2.4344	2.4344	3.2169	1.0919	3.3585	2.3224
C5	2.4738	2.4738	1.5093	2.2844		1.3597	3.4619	3.4619	2.3046	3.3267	1.0896	2.2107
C6	2.4738	2.4738	2.2844	1.5093	1.3597		3.4619	3.4619	3.3267	2.3046	2.2107	1.0896
H7	1.0889	2.3573	2.4344	2.4344	3.4619	3.4619		2.9693	2.8721	2.8721	4.3922	4.3922
H8	2.3573	1.0889	2.4344	2.4344	3.4619	3.4619	2.9693		2.8721	2.8721	4.3922	4.3922
H9	2.2878	2.2878	1.0919	3.2169	2.3046	3.3267	2.8721	2.8721		4.2334	2.7581	4.3735
H10	2.2878	2.2878	3.2169	1.0919	3.3267	2.3046	2.8721	2.8721	4.2334		4.3735	2.7581
H11	3.4758	3.4758	2.3224	3.3585	1.0896	2.2107	4.3922	4.3922	2.7581	4.3735		2.7213
H12	3.4758	3.4758	3.3585	2.3224	2.2107	1.0896	4.3922	4.3922	4.3735	2.7581	2.7213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.388	C1	C2	C4	61.388
C1	C2	H8	133.434	C1	C3	C2	57.224
C1	C3	C5	108.597	C1	C3	H9	120.021
C1	C4	C2	57.224	C1	C4	C6	108.597
C1	C4	H10	120.021	C2	C1	C3	61.388
C2	C1	C4	61.388	C2	C1	H7	133.434
C2	C3	C5	108.597	C2	C3	H9	120.021
C2	C4	C6	108.597	C2	C4	H10	120.021
C3	C1	C4	89.430	C3	C1	H7	135.275
C3	C2	C4	89.430	C3	C2	H8	135.275
C3	C5	C6	105.429	C3	C5	H11	125.901
C4	C1	H7	135.275	C4	C2	H8	135.275
C4	C6	C5	105.429	C4	C6	H12	125.901
C5	C3	H9	123.955	C5	C6	H12	128.669
C6	C4	H10	123.955	C6	C5	H11	128.669

All results from a given calculation for C₆H₆ (Benzvalene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)