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	hartrees
Energy at 0K	-231.511341
Energy at 298.15K	-231.517806
HF Energy	-230.637690
Nuclear repulsion energy	214.373845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3137	2.41
2	A₁	3279	3132	11.30
3	A₁	3229	3085	2.31
4	A₁	1630	1557	5.61
5	A₁	1433	1369	0.54
6	A₁	1213	1159	2.46
7	A₁	1132	1082	1.71
8	A₁	1004	959	0.20
9	A₁	926	885	0.24
10	A₁	784	749	2.85
11	A₁	704	672	4.79
12	A₂	1147	1096	0.00
13	A₂	916	875	0.00
14	A₂	894	854	0.00
15	A₂	803	767	0.00
16	A₂	545	520	0.00
17	B₁	3262	3116	7.95
18	B₁	1149	1098	23.50
19	B₁	1019	973	0.07
20	B₁	770	735	93.70
21	B₁	639	610	2.78
22	B₁	517	494	15.00
23	B₂	3257	3112	6.63
24	B₂	3229	3085	23.22
25	B₂	1366	1305	5.41
26	B₂	1299	1241	2.08
27	B₂	1244	1189	1.35
28	B₂	1006	961	0.09
29	B₂	872	833	4.48
30	B₂	835	797	8.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.007
C2	-0.725	0.000	-1.007
C3	0.000	1.072	-0.206
C4	0.000	-1.072	-0.206
C5	0.000	0.669	1.252
C6	0.000	-0.669	1.252
H7	1.479	0.000	-1.778
H8	-1.479	0.000	-1.778
H9	0.000	2.100	-0.545
H10	0.000	-2.100	-0.545
H11	0.000	1.348	2.091
H12	0.000	-1.348	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4506	1.5224	1.5224	2.4647	2.4647	1.0778	2.3349	2.2693	2.2693	3.4556	3.4556
C2	1.4506		1.5224	1.5224	2.4647	2.4647	2.3349	1.0778	2.2693	2.2693	3.4556	3.4556
C3	1.5224	1.5224		2.1450	1.5123	2.2714	2.4097	2.4097	1.0821	3.1906	2.3136	3.3372
C4	1.5224	1.5224	2.1450		2.2714	1.5123	2.4097	2.4097	3.1906	1.0821	3.3372	2.3136
C5	2.4647	2.4647	1.5123	2.2714		1.3390	3.4366	3.4366	2.2966	3.3013	1.0796	2.1855
C6	2.4647	2.4647	2.2714	1.5123	1.3390		3.4366	3.4366	3.3013	2.2966	2.1855	1.0796
H7	1.0778	2.3349	2.4097	2.4097	3.4366	3.4366		2.9576	2.8488	2.8488	4.3555	4.3555
H8	2.3349	1.0778	2.4097	2.4097	3.4366	3.4366	2.9576		2.8488	2.8488	4.3555	4.3555
H9	2.2693	2.2693	1.0821	3.1906	2.2966	3.3013	2.8488	2.8488		4.2001	2.7412	4.3406
H10	2.2693	2.2693	3.1906	1.0821	3.3013	2.2966	2.8488	2.8488	4.2001		4.3406	2.7412
H11	3.4556	3.4556	2.3136	3.3372	1.0796	2.1855	4.3555	4.3555	2.7412	4.3406		2.6966
H12	3.4556	3.4556	3.3372	2.3136	2.1855	1.0796	4.3555	4.3555	4.3406	2.7412	2.6966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.547	C1	C2	C4	61.547
C1	C2	H8	134.354	C1	C3	C2	56.906
C1	C3	C5	108.619	C1	C3	H9	120.278
C1	C4	C2	56.906	C1	C4	C6	108.619
C1	C4	H10	120.278	C2	C1	C3	61.547
C2	C1	C4	61.547	C2	C1	H7	134.354
C2	C3	C5	108.619	C2	C3	H9	120.278
C2	C4	C6	108.619	C2	C4	H10	120.278
C3	C1	C4	89.576	C3	C1	H7	135.170
C3	C2	C4	89.576	C3	C2	H8	135.170
C3	C5	C6	105.455	C3	C5	H11	125.587
C4	C1	H7	135.170	C4	C2	H8	135.170
C4	C6	C5	105.455	C4	C6	H12	125.587
C5	C3	H9	123.715	C5	C6	H12	128.958
C6	C4	H10	123.715	C6	C5	H11	128.958

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)