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	hartrees
Energy at 0K	-231.028671
Energy at 298.15K	-231.035087
HF Energy	-230.457811
Nuclear repulsion energy	211.146830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3281	4.00
2	A₁	3263	3263	17.31
3	A₁	3227	3227	4.15
4	A₁	1628	1628	2.10
5	A₁	1395	1395	0.08
6	A₁	1185	1185	1.69
7	A₁	1140	1140	2.70
8	A₁	1005	1005	0.29
9	A₁	912	912	0.01
10	A₁	810	810	11.08
11	A₁	727	727	0.55
12	A₂	1170	1170	0.00
13	A₂	954	954	0.00
14	A₂	844	844	0.00
15	A₂	762	762	0.00
16	A₂	542	542	0.00
17	B₁	3260	3260	8.10
18	B₁	1148	1148	25.80
19	B₁	1042	1042	0.00
20	B₁	753	753	91.88
21	B₁	627	627	0.26
22	B₁	516	516	17.67
23	B₂	3237	3237	18.61
24	B₂	3222	3222	10.42
25	B₂	1366	1366	6.96
26	B₂	1300	1300	0.35
27	B₂	1238	1238	1.06
28	B₂	999	999	0.01
29	B₂	873	873	0.53
30	B₂	834	834	10.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.742	0.000	-1.028
C2	-0.742	0.000	-1.028
C3	0.000	1.092	-0.203
C4	0.000	-1.092	-0.203
C5	0.000	0.677	1.265
C6	0.000	-0.677	1.265
H7	1.522	0.000	-1.780
H8	-1.522	0.000	-1.780
H9	0.000	2.129	-0.532
H10	0.000	-2.129	-0.532
H11	0.000	1.363	2.109
H12	0.000	-1.363	2.109

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4848	1.5568	1.5568	2.5038	2.5038	1.0830	2.3858	2.3087	2.3087	3.4996	3.4996
C2	1.4848		1.5568	1.5568	2.5038	2.5038	2.3858	1.0830	2.3087	2.3087	3.4996	3.4996
C3	1.5568	1.5568		2.1842	1.5262	2.2996	2.4482	2.4482	1.0876	3.2377	2.3279	3.3723
C4	1.5568	1.5568	2.1842		2.2996	1.5262	2.4482	2.4482	3.2377	1.0876	3.3723	2.3279
C5	2.5038	2.5038	1.5262	2.2996		1.3547	3.4710	3.4710	2.3099	3.3323	1.0867	2.2075
C6	2.5038	2.5038	2.2996	1.5262	1.3547		3.4710	3.4710	3.3323	2.3099	2.2075	1.0867
H7	1.0830	2.3858	2.4482	2.4482	3.4710	3.4710		3.0435	2.8995	2.8995	4.3925	4.3925
H8	2.3858	1.0830	2.4482	2.4482	3.4710	3.4710	3.0435		2.8995	2.8995	4.3925	4.3925
H9	2.3087	2.3087	1.0876	3.2377	2.3099	3.3323	2.8995	2.8995		4.2580	2.7492	4.3775
H10	2.3087	2.3087	3.2377	1.0876	3.3323	2.3099	2.8995	2.8995	4.2580		4.3775	2.7492
H11	3.4996	3.4996	2.3279	3.3723	1.0867	2.2075	4.3925	4.3925	2.7492	4.3775		2.7254
H12	3.4996	3.4996	3.3723	2.3279	2.2075	1.0867	4.3925	4.3925	4.3775	2.7492	2.7254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.519	C1	C2	C4	61.519
C1	C2	H8	136.026	C1	C3	C2	56.962
C1	C3	C5	108.606	C1	C3	H9	120.602
C1	C4	C2	56.962	C1	C4	C6	108.606
C1	C4	H10	120.602	C2	C1	C3	61.519
C2	C1	C4	61.519	C2	C1	H7	136.026
C2	C3	C5	108.606	C2	C3	H9	120.602
C2	C4	C6	108.606	C2	C4	H10	120.602
C3	C1	C4	89.093	C3	C1	H7	135.310
C3	C2	C4	89.093	C3	C2	H8	135.310
C3	C5	C6	105.769	C3	C5	H11	125.133
C4	C1	H7	135.310	C4	C2	H8	135.310
C4	C6	C5	105.769	C4	C6	H12	125.133
C5	C3	H9	123.324	C5	C6	H12	129.098
C6	C4	H10	123.324	C6	C5	H11	129.098

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3=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: MP3=FULL/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)