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	hartrees
Energy at 0K	-231.432433
Energy at 298.15K	-231.438870
HF Energy	-230.587059
Nuclear repulsion energy	214.618084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3329	3126	6.48
2	A₁	3313	3111	5.24
3	A₁	3273	3074	1.61
4	A₁	1604	1506	6.97
5	A₁	1433	1346	0.00
6	A₁	1217	1143	3.44
7	A₁	1131	1062	3.70
8	A₁	1014	952	0.64
9	A₁	927	870	0.52
10	A₁	785	738	4.32
11	A₁	683	641	5.68
12	A₂	1157	1086	0.00
13	A₂	932	875	0.00
14	A₂	872	819	0.00
15	A₂	797	749	0.00
16	A₂	547	514	0.00
17	B₁	3295	3094	7.79
18	B₁	1147	1077	31.16
19	B₁	1019	957	0.04
20	B₁	772	725	108.47
21	B₁	628	590	5.32
22	B₁	520	488	19.61
23	B₂	3304	3103	4.35
24	B₂	3274	3075	18.24
25	B₂	1375	1291	5.38
26	B₂	1300	1221	3.52
27	B₂	1256	1180	1.93
28	B₂	1025	962	0.16
29	B₂	886	832	7.22
30	B₂	836	785	5.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	0.000	-1.002
C2	-0.728	0.000	-1.002
C3	0.000	1.072	-0.203
C4	0.000	-1.072	-0.203
C5	0.000	0.675	1.245
C6	0.000	-0.675	1.245
H7	1.467	0.000	-1.786
H8	-1.467	0.000	-1.786
H9	0.000	2.098	-0.543
H10	0.000	-2.098	-0.543
H11	0.000	1.351	2.085
H12	0.000	-1.351	2.085

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4550	1.5218	1.5218	2.4562	2.4562	1.0778	2.3306	2.2674	2.2674	3.4474	3.4474
C2	1.4550		1.5218	1.5218	2.4562	2.4562	2.3306	1.0778	2.2674	2.2674	3.4474	3.4474
C3	1.5218	1.5218		2.1430	1.5013	2.2684	2.4096	2.4096	1.0814	3.1877	2.3051	3.3322
C4	1.5218	1.5218	2.1430		2.2684	1.5013	2.4096	2.4096	3.1877	1.0814	3.3322	2.3051
C5	2.4562	2.4562	1.5013	2.2684		1.3495	3.4341	3.4341	2.2854	3.2993	1.0786	2.1931
C6	2.4562	2.4562	2.2684	1.5013	1.3495		3.4341	3.4341	3.2993	2.2854	2.1931	1.0786
H7	1.0778	2.3306	2.4096	2.4096	3.4341	3.4341		2.9346	2.8458	2.8458	4.3545	4.3545
H8	2.3306	1.0778	2.4096	2.4096	3.4341	3.4341	2.9346		2.8458	2.8458	4.3545	4.3545
H9	2.2674	2.2674	1.0814	3.1877	2.2854	3.2993	2.8458	2.8458		4.1959	2.7324	4.3363
H10	2.2674	2.2674	3.1877	1.0814	3.2993	2.2854	2.8458	2.8458	4.1959		4.3363	2.7324
H11	3.4474	3.4474	2.3051	3.3322	1.0786	2.1931	4.3545	4.3545	2.7324	4.3363		2.7020
H12	3.4474	3.4474	3.3322	2.3051	2.1931	1.0786	4.3545	4.3545	4.3363	2.7324	2.7020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.441	C1	C2	C4	61.441
C1	C2	H8	133.347	C1	C3	C2	57.118
C1	C3	C5	108.680	C1	C3	H9	120.209
C1	C4	C2	57.118	C1	C4	C6	108.680
C1	C4	H10	120.209	C2	C1	C3	61.441
C2	C1	C4	61.441	C2	C1	H7	133.347
C2	C3	C5	108.680	C2	C3	H9	120.209
C2	C4	C6	108.680	C2	C4	H10	120.209
C3	C1	C4	89.516	C3	C1	H7	135.233
C3	C2	C4	89.516	C3	C2	H8	135.233
C3	C5	C6	105.325	C3	C5	H11	125.847
C4	C1	H7	135.233	C4	C2	H8	135.233
C4	C6	C5	105.325	C4	C6	H12	125.847
C5	C3	H9	123.663	C5	C6	H12	128.828
C6	C4	H10	123.663	C6	C5	H11	128.828

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)