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	hartrees
Energy at 0K	-231.229698
Energy at 298.15K	-231.236364
HF Energy	-230.570594
Nuclear repulsion energy	215.521071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3378	3120	7.08
2	A₁	3366	3110	8.00
3	A₁	3318	3065	1.93
4	A₁	1739	1606	2.72
5	A₁	1516	1400	0.17
6	A₁	1276	1179	1.73
7	A₁	1185	1095	1.73
8	A₁	1047	967	0.17
9	A₁	983	908	0.04
10	A₁	820	758	2.95
11	A₁	749	692	5.98
12	A₂	1204	1112	0.00
13	A₂	976	901	0.00
14	A₂	949	877	0.00
15	A₂	865	799	0.00
16	A₂	571	527	0.00
17	B₁	3348	3093	8.39
18	B₁	1211	1119	21.45
19	B₁	1073	991	0.45
20	B₁	826	763	97.33
21	B₁	693	640	0.96
22	B₁	542	501	12.26
23	B₂	3351	3096	5.80
24	B₂	3318	3065	24.56
25	B₂	1432	1323	5.44
26	B₂	1368	1264	3.70
27	B₂	1307	1207	0.80
28	B₂	1053	973	0.03
29	B₂	911	842	6.75
30	B₂	870	804	7.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.719	0.000	-1.004
C2	-0.719	0.000	-1.004
C3	0.000	1.065	-0.205
C4	0.000	-1.065	-0.205
C5	0.000	0.664	1.246
C6	0.000	-0.664	1.246
H7	1.478	0.000	-1.767
H8	-1.478	0.000	-1.767
H9	0.000	2.092	-0.540
H10	0.000	-2.092	-0.540
H11	0.000	1.342	2.083
H12	0.000	-1.342	2.083

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4383	1.5127	1.5127	2.4539	2.4539	1.0765	2.3259	2.2602	2.2602	3.4419	3.4419
C2	1.4383		1.5127	1.5127	2.4539	2.4539	2.3259	1.0765	2.2602	2.2602	3.4419	3.4419
C3	1.5127	1.5127		2.1296	1.5062	2.2577	2.3995	2.3995	1.0801	3.1743	2.3052	3.3213
C4	1.5127	1.5127	2.1296		2.2577	1.5062	2.3995	2.3995	3.1743	1.0801	3.3213	2.3052
C5	2.4539	2.4539	1.5062	2.2577		1.3281	3.4217	3.4217	2.2867	3.2841	1.0770	2.1738
C6	2.4539	2.4539	2.2577	1.5062	1.3281		3.4217	3.4217	3.2841	2.2867	2.1738	1.0770
H7	1.0765	2.3259	2.3995	2.3995	3.4217	3.4217		2.9558	2.8403	2.8403	4.3372	4.3372
H8	2.3259	1.0765	2.3995	2.3995	3.4217	3.4217	2.9558		2.8403	2.8403	4.3372	4.3372
H9	2.2602	2.2602	1.0801	3.1743	2.2867	3.2841	2.8403	2.8403		4.1838	2.7277	4.3211
H10	2.2602	2.2602	3.1743	1.0801	3.2841	2.2867	2.8403	2.8403	4.1838		4.3211	2.7277
H11	3.4419	3.4419	2.3052	3.3213	1.0770	2.1738	4.3372	4.3372	2.7277	4.3211		2.6846
H12	3.4419	3.4419	3.3213	2.3052	2.1738	1.0770	4.3372	4.3372	4.3211	2.7277	2.6846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.614	C1	C2	C4	61.614
C1	C2	H8	134.818	C1	C3	C2	56.772
C1	C3	C5	108.748	C1	C3	H9	120.405
C1	C4	C2	56.772	C1	C4	C6	108.748
C1	C4	H10	120.405	C2	C1	C3	61.614
C2	C1	C4	61.614	C2	C1	H7	134.818
C2	C3	C5	108.748	C2	C3	H9	120.405
C2	C4	C6	108.748	C2	C4	H10	120.405
C3	C1	C4	89.485	C3	C1	H7	135.188
C3	C2	C4	89.485	C3	C2	H8	135.188
C3	C5	C6	105.430	C3	C5	H11	125.537
C4	C1	H7	135.188	C4	C2	H8	135.188
C4	C6	C5	105.430	C4	C6	H12	125.537
C5	C3	H9	123.453	C5	C6	H12	129.033
C6	C4	H10	123.453	C6	C5	H11	129.033

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)