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	hartrees
Energy at 0K	-231.518711
Energy at 298.15K	-231.524982
HF Energy	-230.592042
Nuclear repulsion energy	211.937888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3251	3171
2	A₁	3239	3159
3	A₁	3199	3120
4	A₁	1563	1524
5	A₁	1383	1349
6	A₁	1168	1139
7	A₁	1093	1066
8	A₁	977	953
9	A₁	899	877
10	A₁	752	733
11	A₁	660	644
12	A₂	1104	1076
13	A₂	892	870
14	A₂	842	821
15	A₂	765	746
16	A₂	520	508
17	B₁	3220	3141
18	B₁	1101	1074
19	B₁	972	948
20	B₁	739	721
21	B₁	606	591
22	B₁	496	484
23	B₂	3225	3145
24	B₂	3200	3120
25	B₂	1323	1290
26	B₂	1251	1220
27	B₂	1202	1172
28	B₂	978	953
29	B₂	849	828
30	B₂	804	784

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	0.000	-1.015
C2	-0.739	0.000	-1.015
C3	0.000	1.086	-0.205
C4	0.000	-1.086	-0.205
C5	0.000	0.681	1.259
C6	0.000	-0.681	1.259
H7	1.499	0.000	-1.798
H8	-1.499	0.000	-1.798
H9	0.000	2.124	-0.550
H10	0.000	-2.124	-0.550
H11	0.000	1.365	2.111
H12	0.000	-1.365	2.111

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4772	1.5426	1.5426	2.4864	2.4864	1.0915	2.3707	2.2968	2.2968	3.4900	3.4900
C2	1.4772		1.5426	1.5426	2.4864	2.4864	2.3707	1.0915	2.2968	2.2968	3.4900	3.4900
C3	1.5426	1.5426		2.1710	1.5195	2.2947	2.4418	2.4418	1.0946	3.2284	2.3328	3.3721
C4	1.5426	1.5426	2.1710		2.2947	1.5195	2.4418	2.4418	3.2284	1.0946	3.3721	2.3328
C5	2.4864	2.4864	1.5195	2.2947		1.3620	3.4725	3.4725	2.3145	3.3382	1.0923	2.2165
C6	2.4864	2.4864	2.2947	1.5195	1.3620		3.4725	3.4725	3.3382	2.3145	2.2165	1.0923
H7	1.0915	2.3707	2.4418	2.4418	3.4725	3.4725		2.9983	2.8842	2.8842	4.4032	4.4032
H8	2.3707	1.0915	2.4418	2.4418	3.4725	3.4725	2.9983		2.8842	2.8842	4.4032	4.4032
H9	2.2968	2.2968	1.0946	3.2284	2.3145	3.3382	2.8842	2.8842		4.2490	2.7666	4.3884
H10	2.2968	2.2968	3.2284	1.0946	3.3382	2.3145	2.8842	2.8842	4.2490		4.3884	2.7666
H11	3.4900	3.4900	2.3328	3.3721	1.0923	2.2165	4.4032	4.4032	2.7666	4.3884		2.7310
H12	3.4900	3.4900	3.3721	2.3328	2.2165	1.0923	4.4032	4.4032	4.3884	2.7666	2.7310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.392	C1	C2	C4	61.392
C1	C2	H8	134.172	C1	C3	C2	57.215
C1	C3	C5	108.582	C1	C3	H9	120.180
C1	C4	C2	57.215	C1	C4	C6	108.582
C1	C4	H10	120.180	C2	C1	C3	61.392
C2	C1	C4	61.392	C2	C1	H7	134.172
C2	C3	C5	108.582	C2	C3	H9	120.180
C2	C4	C6	108.582	C2	C4	H10	120.180
C3	C1	C4	89.448	C3	C1	H7	135.247
C3	C2	C4	89.448	C3	C2	H8	135.247
C3	C5	C6	105.439	C3	C5	H11	125.760
C4	C1	H7	135.247	C4	C2	H8	135.247
C4	C6	C5	105.439	C4	C6	H12	125.760
C5	C3	H9	123.784	C5	C6	H12	128.802
C6	C4	H10	123.784	C6	C5	H11	128.802

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP4=FULL/aug-cc-pVDZ

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: MP4=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)