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	hartrees
Energy at 0K	-231.378226
Energy at 298.15K	-231.384674
HF Energy	-230.568934
Nuclear repulsion energy	213.997425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3115	6.97
2	A₁	3263	3108	10.28
3	A₁	3216	3063	2.02
4	A₁	1652	1574	1.95
5	A₁	1455	1386	0.24
6	A₁	1227	1168	1.51
7	A₁	1141	1087	1.58
8	A₁	1013	964	0.14
9	A₁	944	899	0.00
10	A₁	788	750	2.39
11	A₁	711	677	6.70
12	A₂	1155	1100	0.00
13	A₂	933	889	0.00
14	A₂	863	822	0.00
15	A₂	820	781	0.00
16	A₂	545	519	0.00
17	B₁	3247	3092	9.81
18	B₁	1159	1103	21.50
19	B₁	1021	972	0.12
20	B₁	784	747	85.62
21	B₁	644	614	1.86
22	B₁	521	496	13.31
23	B₂	3246	3091	7.02
24	B₂	3216	3063	23.81
25	B₂	1379	1313	4.99
26	B₂	1314	1252	3.43
27	B₂	1260	1200	0.81
28	B₂	1018	969	0.05
29	B₂	880	838	5.86
30	B₂	841	801	7.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.008
C2	-0.726	0.000	-1.008
C3	0.000	1.073	-0.207
C4	0.000	-1.073	-0.207
C5	0.000	0.672	1.253
C6	0.000	-0.672	1.253
H7	1.487	0.000	-1.781
H8	-1.487	0.000	-1.781
H9	0.000	2.107	-0.546
H10	0.000	-2.107	-0.546
H11	0.000	1.355	2.096
H12	0.000	-1.355	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4529	1.5230	1.5230	2.4675	2.4675	1.0846	2.3448	2.2756	2.2756	3.4636	3.4636
C2	1.4529		1.5230	1.5230	2.4675	2.4675	2.3448	1.0846	2.2756	2.2756	3.4636	3.4636
C3	1.5230	1.5230		2.1451	1.5138	2.2743	2.4165	2.4165	1.0884	3.1973	2.3201	3.3460
C4	1.5230	1.5230	2.1451		2.2743	1.5138	2.4165	2.4165	3.1973	1.0884	3.3460	2.3201
C5	2.4675	2.4675	1.5138	2.2743		1.3431	3.4447	3.4447	2.3015	3.3099	1.0853	2.1948
C6	2.4675	2.4675	2.2743	1.5138	1.3431		3.4447	3.4447	3.3099	2.3015	2.1948	1.0853
H7	1.0846	2.3448	2.4165	2.4165	3.4447	3.4447		2.9744	2.8588	2.8588	4.3677	4.3677
H8	2.3448	1.0846	2.4165	2.4165	3.4447	3.4447	2.9744		2.8588	2.8588	4.3677	4.3677
H9	2.2756	2.2756	1.0884	3.1973	2.3015	3.3099	2.8588	2.8588		4.2132	2.7474	4.3549
H10	2.2756	2.2756	3.1973	1.0884	3.3099	2.3015	2.8588	2.8588	4.2132		4.3549	2.7474
H11	3.4636	3.4636	2.3201	3.3460	1.0853	2.1948	4.3677	4.3677	2.7474	4.3549		2.7098
H12	3.4636	3.4636	3.3460	2.3201	2.1948	1.0853	4.3677	4.3677	4.3549	2.7474	2.7098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.510	C1	C2	C4	61.510
C1	C2	H8	134.537	C1	C3	C2	56.979
C1	C3	C5	108.693	C1	C3	H9	120.329
C1	C4	C2	56.979	C1	C4	C6	108.693
C1	C4	H10	120.329	C2	C1	C3	61.510
C2	C1	C4	61.510	C2	C1	H7	134.537
C2	C3	C5	108.693	C2	C3	H9	120.329
C2	C4	C6	108.693	C2	C4	H10	120.329
C3	C1	C4	89.537	C3	C1	H7	135.184
C3	C2	C4	89.537	C3	C2	H8	135.184
C3	C5	C6	105.362	C3	C5	H11	125.614
C4	C1	H7	135.184	C4	C2	H8	135.184
C4	C6	C5	105.362	C4	C6	H12	125.614
C5	C3	H9	123.546	C5	C6	H12	129.024
C6	C4	H10	123.546	C6	C5	H11	129.024

All results from a given calculation for C₆H₆ (Benzvalene)

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

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)