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	hartrees
Energy at 0K	-231.671399
Energy at 298.15K	-231.666183
HF Energy	-230.567083
Nuclear repulsion energy	215.323458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3417	3417	11.90
2	A₁	3401	3401	12.63
3	A₁	3353	3353	2.20
4	A₁	1790	1790	4.20
5	A₁	1545	1545	0.93
6	A₁	1297	1297	1.73
7	A₁	1213	1213	1.26
8	A₁	1060	1060	0.01
9	A₁	991	991	0.07
10	A₁	836	836	3.31
11	A₁	768	768	4.54
12	A₂	1233	1233	0.00
13	A₂	1028	1028	0.00
14	A₂	993	993	0.00
15	A₂	879	879	0.00
16	A₂	585	585	0.00
17	B₁	3381	3381	14.31
18	B₁	1248	1248	18.57
19	B₁	1111	1111	0.84
20	B₁	846	846	100.75
21	B₁	721	721	0.28
22	B₁	556	556	10.06
23	B₂	3389	3389	11.41
24	B₂	3353	3353	38.65
25	B₂	1466	1466	5.29
26	B₂	1399	1399	3.08
27	B₂	1328	1328	0.98
28	B₂	1063	1063	0.06
29	B₂	921	921	4.70
30	B₂	886	886	11.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.718	0.000	-1.008
C2	-0.718	0.000	-1.008
C3	0.000	1.066	-0.207
C4	0.000	-1.066	-0.207
C5	0.000	0.661	1.251
C6	0.000	-0.661	1.251
H7	1.479	0.000	-1.767
H8	-1.479	0.000	-1.767
H9	0.000	2.093	-0.537
H10	0.000	-2.093	-0.537
H11	0.000	1.339	2.086
H12	0.000	-1.339	2.086

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4356	1.5147	1.5147	2.4615	2.4615	1.0748	2.3244	2.2619	2.2619	3.4475	3.4475
C2	1.4356		1.5147	1.5147	2.4615	2.4615	2.3244	1.0748	2.2619	2.2619	3.4475	3.4475
C3	1.5147	1.5147		2.1323	1.5134	2.2607	2.3997	2.3997	1.0782	3.1759	2.3095	3.3230
C4	1.5147	1.5147	2.1323		2.2607	1.5134	2.3997	2.3997	3.1759	1.0782	3.3230	2.3095
C5	2.4615	2.4615	1.5134	2.2607		1.3227	3.4257	3.4257	2.2905	3.2836	1.0752	2.1673
C6	2.4615	2.4615	2.2607	1.5134	1.3227		3.4257	3.4257	3.2836	2.2905	2.1673	1.0752
H7	1.0748	2.3244	2.3997	2.3997	3.4257	3.4257		2.9588	2.8425	2.8425	4.3391	4.3391
H8	2.3244	1.0748	2.3997	2.3997	3.4257	3.4257	2.9588		2.8425	2.8425	4.3391	4.3391
H9	2.2619	2.2619	1.0782	3.1759	2.2905	3.2836	2.8425	2.8425		4.1851	2.7295	4.3192
H10	2.2619	2.2619	3.1759	1.0782	3.2836	2.2905	2.8425	2.8425	4.1851		4.3192	2.7295
H11	3.4475	3.4475	2.3095	3.3230	1.0752	2.1673	4.3391	4.3391	2.7295	4.3192		2.6773
H12	3.4475	3.4475	3.3230	2.3095	2.1673	1.0752	4.3391	4.3391	4.3192	2.7295	2.6773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.711	C1	C2	C4	61.711
C1	C2	H8	135.119	C1	C3	C2	56.578
C1	C3	C5	108.758	C1	C3	H9	120.542
C1	C4	C2	56.578	C1	C4	C6	108.758
C1	C4	H10	120.542	C2	C1	C3	61.711
C2	C1	C4	61.711	C2	C1	H7	135.119
C2	C3	C5	108.758	C2	C3	H9	120.542
C2	C4	C6	108.758	C2	C4	H10	120.542
C3	C1	C4	89.478	C3	C1	H7	135.167
C3	C2	C4	89.478	C3	C2	H8	135.167
C3	C5	C6	105.514	C3	C5	H11	125.442
C4	C1	H7	135.167	C4	C2	H8	135.167
C4	C6	C5	105.514	C4	C6	H12	125.442
C5	C3	H9	123.334	C5	C6	H12	129.045
C6	C4	H10	123.334	C6	C5	H11	129.045

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)