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	hartrees
Energy at 0K	-231.857712
Energy at 298.15K	-231.864119
HF Energy	-231.593077
Nuclear repulsion energy	214.250206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3118	9.59
2	A₁	3263	3094	11.27
3	A₁	3231	3064	1.07
4	A₁	1634	1549	2.96
5	A₁	1436	1362	0.08
6	A₁	1221	1158	1.48
7	A₁	1135	1076	1.77
8	A₁	1006	954	0.23
9	A₁	922	875	0.02
10	A₁	781	741	2.47
11	A₁	701	665	5.65
12	A₂	1143	1084	0.00
13	A₂	925	878	0.00
14	A₂	878	832	0.00
15	A₂	791	750	0.00
16	A₂	547	518	0.00
17	B₁	3245	3078	14.03
18	B₁	1145	1085	23.02
19	B₁	1017	964	0.07
20	B₁	771	732	81.38
21	B₁	636	603	0.13
22	B₁	521	494	10.68
23	B₂	3264	3096	6.78
24	B₂	3232	3066	25.58
25	B₂	1370	1300	4.69
26	B₂	1299	1232	2.31
27	B₂	1242	1177	1.94
28	B₂	1006	955	0.10
29	B₂	875	830	4.53
30	B₂	835	792	8.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.010
C2	-0.724	0.000	-1.010
C3	0.000	1.073	-0.202
C4	0.000	-1.073	-0.202
C5	0.000	0.671	1.251
C6	0.000	-0.671	1.251
H7	1.480	0.000	-1.784
H8	-1.480	0.000	-1.784
H9	0.000	2.104	-0.540
H10	0.000	-2.104	-0.540
H11	0.000	1.351	2.092
H12	0.000	-1.351	2.092

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4478	1.5252	1.5252	2.4664	2.4664	1.0823	2.3358	2.2736	2.2736	3.4593	3.4593
C2	1.4478		1.5252	1.5252	2.4664	2.4664	2.3358	1.0823	2.2736	2.2736	3.4593	3.4593
C3	1.5252	1.5252		2.1456	1.5079	2.2697	2.4171	2.4171	1.0848	3.1943	2.3111	3.3373
C4	1.5252	1.5252	2.1456		2.2697	1.5079	2.4171	2.4171	3.1943	1.0848	3.3373	2.3111
C5	2.4664	2.4664	1.5079	2.2697		1.3413	3.4425	3.4425	2.2939	3.3023	1.0816	2.1894
C6	2.4664	2.4664	2.2697	1.5079	1.3413		3.4425	3.4425	3.3023	2.2939	2.1894	1.0816
H7	1.0823	2.3358	2.4171	2.4171	3.4425	3.4425		2.9593	2.8568	2.8568	4.3633	4.3633
H8	2.3358	1.0823	2.4171	2.4171	3.4425	3.4425	2.9593		2.8568	2.8568	4.3633	4.3633
H9	2.2736	2.2736	1.0848	3.1943	2.2939	3.3023	2.8568	2.8568		4.2071	2.7379	4.3430
H10	2.2736	2.2736	3.1943	1.0848	3.3023	2.2939	2.8568	2.8568	4.2071		4.3430	2.7379
H11	3.4593	3.4593	2.3111	3.3373	1.0816	2.1894	4.3633	4.3633	2.7379	4.3430		2.7015
H12	3.4593	3.4593	3.3373	2.3111	2.1894	1.0816	4.3633	4.3633	4.3430	2.7379	2.7015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.666	C1	C2	C4	61.666
C1	C2	H8	134.290	C1	C3	C2	56.669
C1	C3	C5	108.807	C1	C3	H9	120.229
C1	C4	C2	56.669	C1	C4	C6	108.807
C1	C4	H10	120.229	C2	C1	C3	61.666
C2	C1	C4	61.666	C2	C1	H7	134.290
C2	C3	C5	108.807	C2	C3	H9	120.229
C2	C4	C6	108.807	C2	C4	H10	120.229
C3	C1	C4	89.397	C3	C1	H7	135.251
C3	C2	C4	89.397	C3	C2	H8	135.251
C3	C5	C6	105.469	C3	C5	H11	125.570
C4	C1	H7	135.251	C4	C2	H8	135.251
C4	C6	C5	105.469	C4	C6	H12	125.570
C5	C3	H9	123.626	C5	C6	H12	128.961
C6	C4	H10	123.626	C6	C5	H11	128.961

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)