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	hartrees
Energy at 0K	-231.441660
Energy at 298.15K	-231.448029
HF Energy	-230.568205
Nuclear repulsion energy	213.744347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3257	3132
2	A₁	3242	3118
3	A₁	3201	3078
4	A₁	1609	1547
5	A₁	1429	1374
6	A₁	1211	1165
7	A₁	1127	1083
8	A₁	1003	965
9	A₁	924	889
10	A₁	780	750
11	A₁	693	666
12	A₂	1142	1098
13	A₂	923	888
14	A₂	837	805
15	A₂	796	766
16	A₂	539	518
17	B₁	3226	3102
18	B₁	1142	1098
19	B₁	1008	969
20	B₁	767	738
21	B₁	623	599
22	B₁	518	498
23	B₂	3232	3108
24	B₂	3201	3078
25	B₂	1364	1311
26	B₂	1294	1244
27	B₂	1246	1198
28	B₂	1009	970
29	B₂	874	840
30	B₂	832	800

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	-0.205
C4	0.000	-1.074	-0.205
C5	0.000	0.674	1.252
C6	0.000	-0.674	1.252
H7	1.485	0.000	-1.787
H8	-1.485	0.000	-1.787
H9	0.000	2.109	-0.546
H10	0.000	-2.109	-0.546
H11	0.000	1.358	2.096
H12	0.000	-1.358	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4563	1.5261	1.5261	2.4683	2.4683	1.0863	2.3463	2.2788	2.2788	3.4657	3.4657
C2	1.4563		1.5261	1.5261	2.4683	2.4683	2.3463	1.0863	2.2788	2.2788	3.4657	3.4657
C3	1.5261	1.5261		2.1487	1.5112	2.2763	2.4212	2.4212	1.0899	3.2021	2.3189	3.3489
C4	1.5261	1.5261	2.1487		2.2763	1.5112	2.4212	2.4212	3.2021	1.0899	3.3489	2.3189
C5	2.4683	2.4683	1.5112	2.2763		1.3488	3.4493	3.4493	2.3008	3.3142	1.0865	2.2010
C6	2.4683	2.4683	2.2763	1.5112	1.3488		3.4493	3.4493	3.3142	2.3008	2.2010	1.0865
H7	1.0863	2.3463	2.4212	2.4212	3.4493	3.4493		2.9699	2.8627	2.8627	4.3741	4.3741
H8	2.3463	1.0863	2.4212	2.4212	3.4493	3.4493	2.9699		2.8627	2.8627	4.3741	4.3741
H9	2.2788	2.2788	1.0899	3.2021	2.3008	3.3142	2.8627	2.8627		4.2189	2.7473	4.3599
H10	2.2788	2.2788	3.2021	1.0899	3.3142	2.3008	2.8627	2.8627	4.2189		4.3599	2.7473
H11	3.4657	3.4657	2.3189	3.3489	1.0865	2.2010	4.3741	4.3741	2.7473	4.3599		2.7166
H12	3.4657	3.4657	3.3489	2.3189	2.2010	1.0865	4.3741	4.3741	4.3599	2.7473	2.7166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.501	C1	C2	C4	61.501
C1	C2	H8	134.157	C1	C3	C2	56.998
C1	C3	C5	108.717	C1	C3	H9	120.265
C1	C4	C2	56.998	C1	C4	C6	108.717
C1	C4	H10	120.265	C2	C1	C3	61.501
C2	C1	C4	61.501	C2	C1	H7	134.157
C2	C3	C5	108.717	C2	C3	H9	120.265
C2	C4	C6	108.717	C2	C4	H10	120.265
C3	C1	C4	89.501	C3	C1	H7	135.216
C3	C2	C4	89.501	C3	C2	H8	135.216
C3	C5	C6	105.349	C3	C5	H11	125.639
C4	C1	H7	135.216	C4	C2	H8	135.216
C4	C6	C5	105.349	C4	C6	H12	125.639
C5	C3	H9	123.589	C5	C6	H12	129.012
C6	C4	H10	123.589	C6	C5	H11	129.012

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP4=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: MP4=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)