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	hartrees
Energy at 0K	-231.406194
Energy at 298.15K	-231.412669
HF Energy	-230.569271
Nuclear repulsion energy	214.285636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3111	6.49
2	A₁	3268	3104	9.89
3	A₁	3221	3059	1.96
4	A₁	1660	1576	1.86
5	A₁	1461	1387	0.19
6	A₁	1231	1169	1.53
7	A₁	1145	1087	1.60
8	A₁	1016	965	0.16
9	A₁	949	902	0.00
10	A₁	792	752	2.61
11	A₁	717	681	6.63
12	A₂	1160	1101	0.00
13	A₂	938	891	0.00
14	A₂	875	831	0.00
15	A₂	826	785	0.00
16	A₂	546	519	0.00
17	B₁	3252	3088	9.42
18	B₁	1165	1106	21.89
19	B₁	1027	975	0.15
20	B₁	789	750	86.28
21	B₁	651	619	1.79
22	B₁	524	498	12.95
23	B₂	3250	3087	6.91
24	B₂	3221	3059	22.94
25	B₂	1383	1313	5.13
26	B₂	1319	1253	3.46
27	B₂	1264	1201	0.79
28	B₂	1021	970	0.04
29	B₂	883	839	6.03
30	B₂	844	801	6.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.006
C2	-0.725	0.000	-1.006
C3	0.000	1.071	-0.207
C4	0.000	-1.071	-0.207
C5	0.000	0.670	1.251
C6	0.000	-0.670	1.251
H7	1.486	0.000	-1.779
H8	-1.486	0.000	-1.779
H9	0.000	2.105	-0.546
H10	0.000	-2.105	-0.546
H11	0.000	1.354	2.094
H12	0.000	-1.354	2.094

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4504	1.5206	1.5206	2.4639	2.4639	1.0840	2.3419	2.2734	2.2734	3.4595	3.4595
C2	1.4504		1.5206	1.5206	2.4639	2.4639	2.3419	1.0840	2.2734	2.2734	3.4595	3.4595
C3	1.5206	1.5206		2.1421	1.5118	2.2711	2.4137	2.4137	1.0879	3.1939	2.3177	3.3423
C4	1.5206	1.5206	2.1421		2.2711	1.5118	2.4137	2.4137	3.1939	1.0879	3.3423	2.3177
C5	2.4639	2.4639	1.5118	2.2711		1.3409	3.4405	3.4405	2.2990	3.3061	1.0848	2.1924
C6	2.4639	2.4639	2.2711	1.5118	1.3409		3.4405	3.4405	3.3061	2.2990	2.1924	1.0848
H7	1.0840	2.3419	2.4137	2.4137	3.4405	3.4405		2.9711	2.8562	2.8562	4.3631	4.3631
H8	2.3419	1.0840	2.4137	2.4137	3.4405	3.4405	2.9711		2.8562	2.8562	4.3631	4.3631
H9	2.2734	2.2734	1.0879	3.1939	2.2990	3.3061	2.8562	2.8562		4.2096	2.7443	4.3505
H10	2.2734	2.2734	3.1939	1.0879	3.3061	2.2990	2.8562	2.8562	4.2096		4.3505	2.7443
H11	3.4595	3.4595	2.3177	3.3423	1.0848	2.1924	4.3631	4.3631	2.7443	4.3505		2.7070
H12	3.4595	3.4595	3.3423	2.3177	2.1924	1.0848	4.3631	4.3631	4.3505	2.7443	2.7070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.517	C1	C2	C4	61.517
C1	C2	H8	134.540	C1	C3	C2	56.965
C1	C3	C5	108.684	C1	C3	H9	120.363
C1	C4	C2	56.965	C1	C4	C6	108.684
C1	C4	H10	120.363	C2	C1	C3	61.517
C2	C1	C4	61.517	C2	C1	H7	134.540
C2	C3	C5	108.684	C2	C3	H9	120.363
C2	C4	C6	108.684	C2	C4	H10	120.363
C3	C1	C4	89.555	C3	C1	H7	135.175
C3	C2	C4	89.555	C3	C2	H8	135.175
C3	C5	C6	105.366	C3	C5	H11	125.609
C4	C1	H7	135.175	C4	C2	H8	135.175
C4	C6	C5	105.366	C4	C6	H12	125.609
C5	C3	H9	123.520	C5	C6	H12	129.025
C6	C4	H10	123.520	C6	C5	H11	129.025

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)