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	hartrees
Energy at 0K	-229.866565
Energy at 298.15K	-229.872875
HF Energy	-229.261226
Nuclear repulsion energy	210.052357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3259	3190
2	A₁	3231	3163
3	A₁	3201	3133
4	A₁	1558	1525
5	A₁	1331	1303
6	A₁	1143	1119
7	A₁	1104	1081
8	A₁	985	964
9	A₁	885	866
10	A₁	815	798
11	A₁	687	672
12	A₂	1152	1128
13	A₂	954	934
14	A₂	870	851
15	A₂	727	712
16	A₂	521	510
17	B₁	3238	3169
18	B₁	1132	1108
19	B₁	1031	1009
20	B₁	734	718
21	B₁	606	593
22	B₁	514	503
23	B₂	3207	3139
24	B₂	3195	3127
25	B₂	1343	1314
26	B₂	1268	1241
27	B₂	1198	1173
28	B₂	957	936
29	B₂	864	845
30	B₂	794	777

Atom	x (Å)	y (Å)	z (Å)
C1	0.751	0.000	-1.035
C2	-0.751	0.000	-1.035
C3	0.000	1.102	-0.203
C4	0.000	-1.102	-0.203
C5	0.000	0.677	1.269
C6	0.000	-0.677	1.269
H7	1.543	0.000	-1.768
H8	-1.543	0.000	-1.768
H9	0.000	2.138	-0.528
H10	0.000	-2.138	-0.528
H11	0.000	1.360	2.113
H12	0.000	-1.360	2.113

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5014	1.5714	1.5714	2.5163	2.5163	1.0797	2.4084	2.3224	2.3224	3.5103	3.5103
C2	1.5014		1.5714	1.5714	2.5163	2.5163	2.4084	1.0797	2.3224	2.3224	3.5103	3.5103
C3	1.5714	1.5714		2.2037	1.5325	2.3095	2.4586	2.4586	1.0863	3.2565	2.3304	3.3802
C4	1.5714	1.5714	2.2037		2.3095	1.5325	2.4586	2.4586	3.2565	1.0863	3.3802	2.3304
C5	2.5163	2.5163	1.5325	2.3095		1.3547	3.4737	3.4737	2.3163	3.3405	1.0853	2.2052
C6	2.5163	2.5163	2.3095	1.5325	1.3547		3.4737	3.4737	3.3405	2.3163	2.2052	1.0853
H7	1.0797	2.4084	2.4586	2.4586	3.4737	3.4737		3.0868	2.9142	2.9142	4.3924	4.3924
H8	2.4084	1.0797	2.4586	2.4586	3.4737	3.4737	3.0868		2.9142	2.9142	4.3924	4.3924
H9	2.3224	2.3224	1.0863	3.2565	2.3163	3.3405	2.9142	2.9142		4.2768	2.7531	4.3834
H10	2.3224	2.3224	3.2565	1.0863	3.3405	2.3163	2.9142	2.9142	4.2768		4.3834	2.7531
H11	3.5103	3.5103	2.3304	3.3802	1.0853	2.2052	4.3924	4.3924	2.7531	4.3834		2.7204
H12	3.5103	3.5103	3.3802	2.3304	2.2052	1.0853	4.3924	4.3924	4.3834	2.7531	2.7204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.463	C1	C2	C4	61.463
C1	C2	H8	137.237	C1	C3	C2	57.074
C1	C3	C5	108.320	C1	C3	H9	120.723
C1	C4	C2	57.074	C1	C4	C6	108.320
C1	C4	H10	120.723	C2	C1	C3	61.463
C2	C1	C4	61.463	C2	C1	H7	137.237
C2	C3	C5	108.320	C2	C3	H9	120.723
C2	C4	C6	108.320	C2	C4	H10	120.723
C3	C1	C4	89.043	C3	C1	H7	135.242
C3	C2	C4	89.043	C3	C2	H8	135.242
C3	C5	C6	106.081	C3	C5	H11	124.925
C4	C1	H7	135.242	C4	C2	H8	135.242
C4	C6	C5	106.081	C4	C6	H12	124.925
C5	C3	H9	123.477	C5	C6	H12	128.994
C6	C4	H10	123.477	C6	C5	H11	128.994

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP4=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: MP4=FULL/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)