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	hartrees
Energy at 0K	-231.609519
Energy at 298.15K	-231.616008
HF Energy	-230.620271
Nuclear repulsion energy	214.001986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3304	4.93
2	A₁	3296	3296	8.70
3	A₁	3252	3252	2.35
4	A₁	1648	1648	3.37
5	A₁	1446	1446	0.30
6	A₁	1214	1214	1.89
7	A₁	1130	1130	1.67
8	A₁	1004	1004	0.13
9	A₁	939	939	0.13
10	A₁	782	782	1.95
11	A₁	694	694	6.44
12	A₂	1146	1146	0.00
13	A₂	925	925	0.00
14	A₂	895	895	0.00
15	A₂	825	825	0.00
16	A₂	548	548	0.00
17	B₁	3278	3278	7.40
18	B₁	1155	1155	22.36
19	B₁	1012	1012	0.08
20	B₁	783	783	96.26
21	B₁	647	647	1.67
22	B₁	520	520	12.91
23	B₂	3278	3278	6.35
24	B₂	3252	3252	21.07
25	B₂	1368	1368	4.82
26	B₂	1304	1304	3.56
27	B₂	1250	1250	0.42
28	B₂	1008	1008	0.18
29	B₂	875	875	5.15
30	B₂	839	839	7.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	0.000	-1.008
C2	-0.728	0.000	-1.008
C3	0.000	1.074	-0.206
C4	0.000	-1.074	-0.206
C5	0.000	0.670	1.253
C6	0.000	-0.670	1.253
H7	1.479	0.000	-1.783
H8	-1.479	0.000	-1.783
H9	0.000	2.104	-0.544
H10	0.000	-2.104	-0.544
H11	0.000	1.350	2.093
H12	0.000	-1.350	2.093

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4562	1.5253	1.5253	2.4681	2.4681	1.0794	2.3395	2.2739	2.2739	3.4597	3.4597
C2	1.4562		1.5253	1.5253	2.4681	2.4681	2.3395	1.0794	2.2739	2.2739	3.4597	3.4597
C3	1.5253	1.5253		2.1490	1.5146	2.2749	2.4141	2.4141	1.0833	3.1962	2.3162	3.3418
C4	1.5253	1.5253	2.1490		2.2749	1.5146	2.4141	2.4141	3.1962	1.0833	3.3418	2.3162
C5	2.4681	2.4681	1.5146	2.2749		1.3408	3.4432	3.4432	2.2991	3.3056	1.0806	2.1882
C6	2.4681	2.4681	2.2749	1.5146	1.3408		3.4432	3.4432	3.3056	2.2991	2.1882	1.0806
H7	1.0794	2.3395	2.4141	2.4141	3.4432	3.4432		2.9585	2.8544	2.8544	4.3631	4.3631
H8	2.3395	1.0794	2.4141	2.4141	3.4432	3.4432	2.9585		2.8544	2.8544	4.3631	4.3631
H9	2.2739	2.2739	1.0833	3.1962	2.2991	3.3056	2.8544	2.8544		4.2075	2.7432	4.3459
H10	2.2739	2.2739	3.1962	1.0833	3.3056	2.2991	2.8544	2.8544	4.2075		4.3459	2.7432
H11	3.4597	3.4597	2.3162	3.3418	1.0806	2.1882	4.3631	4.3631	2.7432	4.3459		2.7003
H12	3.4597	3.4597	3.3418	2.3162	2.1882	1.0806	4.3631	4.3631	4.3459	2.7432	2.7003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.488	C1	C2	C4	61.488
C1	C2	H8	134.094	C1	C3	C2	57.023
C1	C3	C5	108.560	C1	C3	H9	120.359
C1	C4	C2	57.023	C1	C4	C6	108.560
C1	C4	H10	120.359	C2	C1	C3	61.488
C2	C1	C4	61.488	C2	C1	H7	134.094
C2	C3	C5	108.560	C2	C3	H9	120.359
C2	C4	C6	108.560	C2	C4	H10	120.359
C3	C1	C4	89.567	C3	C1	H7	135.187
C3	C2	C4	89.567	C3	C2	H8	135.187
C3	C5	C6	105.475	C3	C5	H11	125.544
C4	C1	H7	135.187	C4	C2	H8	135.187
C4	C6	C5	105.475	C4	C6	H12	125.544
C5	C3	H9	123.652	C5	C6	H12	128.981
C6	C4	H10	123.652	C6	C5	H11	128.981

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3=FULL/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)