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	hartrees
Energy at 0K	-229.832523
Energy at 298.15K	-229.838967
HF Energy	-229.263702
Nuclear repulsion energy	211.021033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3310	3310	2.54
2	A₁	3278	3278	9.45
3	A₁	3247	3247	3.16
4	A₁	1623	1623	1.64
5	A₁	1365	1365	0.23
6	A₁	1169	1169	0.01
7	A₁	1138	1138	3.65
8	A₁	1005	1005	0.78
9	A₁	906	906	3.23
10	A₁	834	834	9.16
11	A₁	715	715	0.14
12	A₂	1177	1177	0.00
13	A₂	971	971	0.00
14	A₂	900	900	0.00
15	A₂	761	761	0.00
16	A₂	535	535	0.00
17	B₁	3288	3288	4.42
18	B₁	1160	1160	27.58
19	B₁	1052	1052	0.97
20	B₁	757	757	91.83
21	B₁	633	633	0.19
22	B₁	521	521	15.74
23	B₂	3253	3253	12.29
24	B₂	3241	3241	3.25
25	B₂	1368	1368	8.97
26	B₂	1293	1293	0.00
27	B₂	1230	1230	1.40
28	B₂	980	980	0.01
29	B₂	876	876	0.01
30	B₂	815	815	10.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.746	0.000	-1.030
C2	-0.746	0.000	-1.030
C3	0.000	1.096	-0.205
C4	0.000	-1.096	-0.205
C5	0.000	0.672	1.265
C6	0.000	-0.672	1.265
H7	1.534	0.000	-1.762
H8	-1.534	0.000	-1.762
H9	0.000	2.130	-0.527
H10	0.000	-2.130	-0.527
H11	0.000	1.354	2.105
H12	0.000	-1.354	2.105

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4920	1.5622	1.5622	2.5058	2.5058	1.0759	2.3950	2.3124	2.3124	3.4961	3.4961
C2	1.4920		1.5622	1.5622	2.5058	2.5058	2.3950	1.0759	2.3124	2.3124	3.4961	3.4961
C3	1.5622	1.5622		2.1927	1.5299	2.2998	2.4461	2.4461	1.0827	3.2425	2.3243	3.3674
C4	1.5622	1.5622	2.1927		2.2998	1.5299	2.4461	2.4461	3.2425	1.0827	3.3674	2.3243
C5	2.5058	2.5058	1.5299	2.2998		1.3447	3.4604	3.4604	2.3101	3.3265	1.0817	2.1934
C6	2.5058	2.5058	2.2998	1.5299	1.3447		3.4604	3.4604	3.3265	2.3101	2.1934	1.0817
H7	1.0759	2.3950	2.4461	2.4461	3.4604	3.4604		3.0687	2.9014	2.9014	4.3758	4.3758
H8	2.3950	1.0759	2.4461	2.4461	3.4604	3.4604	3.0687		2.9014	2.9014	4.3758	4.3758
H9	2.3124	2.3124	1.0827	3.2425	2.3101	3.3265	2.9014	2.9014		4.2601	2.7442	4.3664
H10	2.3124	2.3124	3.2425	1.0827	3.3265	2.3101	2.9014	2.9014	4.2601		4.3664	2.7442
H11	3.4961	3.4961	2.3243	3.3674	1.0817	2.1934	4.3758	4.3758	2.7442	4.3664		2.7076
H12	3.4961	3.4961	3.3674	2.3243	2.1934	1.0817	4.3758	4.3758	4.3664	2.7442	2.7076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.477	C1	C2	C4	61.477
C1	C2	H8	137.120	C1	C3	C2	57.047
C1	C3	C5	108.265	C1	C3	H9	120.845
C1	C4	C2	57.047	C1	C4	C6	108.265
C1	C4	H10	120.845	C2	C1	C3	61.477
C2	C1	C4	61.477	C2	C1	H7	137.120
C2	C3	C5	108.265	C2	C3	H9	120.845
C2	C4	C6	108.265	C2	C4	H10	120.845
C3	C1	C4	89.145	C3	C1	H7	135.204
C3	C2	C4	89.145	C3	C2	H8	135.204
C3	C5	C6	106.090	C3	C5	H11	124.859
C4	C1	H7	135.204	C4	C2	H8	135.204
C4	C6	C5	106.090	C4	C6	H12	124.859
C5	C3	H9	123.401	C5	C6	H12	129.052
C6	C4	H10	123.401	C6	C5	H11	129.052

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)