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	hartrees
Energy at 0K	-232.041479
Energy at 298.15K	-232.047880
HF Energy	-232.041479
Nuclear repulsion energy	214.411620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3130	9.85
2	A₁	3243	3102	13.91
3	A₁	3212	3073	0.73
4	A₁	1649	1578	3.45
5	A₁	1439	1377	0.04
6	A₁	1219	1166	1.75
7	A₁	1127	1078	1.96
8	A₁	1000	957	0.30
9	A₁	930	890	0.00
10	A₁	777	743	2.06
11	A₁	698	668	6.46
12	A₂	1130	1081	0.00
13	A₂	919	879	0.00
14	A₂	891	852	0.00
15	A₂	801	767	0.00
16	A₂	546	522	0.00
17	B₁	3223	3084	17.17
18	B₁	1138	1089	23.31
19	B₁	1007	963	0.18
20	B₁	777	743	85.88
21	B₁	643	615	0.56
22	B₁	517	495	11.46
23	B₂	3247	3106	8.02
24	B₂	3215	3075	27.41
25	B₂	1358	1299	4.80
26	B₂	1291	1235	3.20
27	B₂	1233	1179	1.79
28	B₂	999	956	0.09
29	B₂	870	832	6.21
30	B₂	828	793	9.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.723	0.000	-1.009
C2	-0.723	0.000	-1.009
C3	0.000	1.071	-0.202
C4	0.000	-1.071	-0.202
C5	0.000	0.669	1.250
C6	0.000	-0.669	1.250
H7	1.481	0.000	-1.785
H8	-1.481	0.000	-1.785
H9	0.000	2.103	-0.541
H10	0.000	-2.103	-0.541
H11	0.000	1.351	2.093
H12	0.000	-1.351	2.093

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4456	1.5231	1.5231	2.4650	2.4650	1.0843	2.3358	2.2727	2.2727	3.4595	3.4595
C2	1.4456		1.5231	1.5231	2.4650	2.4650	2.3358	1.0843	2.2727	2.2727	3.4595	3.4595
C3	1.5231	1.5231		2.1414	1.5073	2.2667	2.4171	2.4171	1.0865	3.1919	2.3119	3.3362
C4	1.5231	1.5231	2.1414		2.2667	1.5073	2.4171	2.4171	3.1919	1.0865	3.3362	2.3119
C5	2.4650	2.4650	1.5073	2.2667		1.3383	3.4427	3.4427	2.2946	3.3007	1.0834	2.1885
C6	2.4650	2.4650	2.2667	1.5073	1.3383		3.4427	3.4427	3.3007	2.2946	2.1885	1.0834
H7	1.0843	2.3358	2.4171	2.4171	3.4427	3.4427		2.9611	2.8571	2.8571	4.3647	4.3647
H8	2.3358	1.0843	2.4171	2.4171	3.4427	3.4427	2.9611		2.8571	2.8571	4.3647	4.3647
H9	2.2727	2.2727	1.0865	3.1919	2.2946	3.3007	2.8571	2.8571		4.2064	2.7387	4.3434
H10	2.2727	2.2727	3.1919	1.0865	3.3007	2.2946	2.8571	2.8571	4.2064		4.3434	2.7387
H11	3.4595	3.4595	2.3119	3.3362	1.0834	2.1885	4.3647	4.3647	2.7387	4.3434		2.7017
H12	3.4595	3.4595	3.3362	2.3119	2.1885	1.0834	4.3647	4.3647	4.3434	2.7387	2.7017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.671	C1	C2	C4	61.671
C1	C2	H8	134.334	C1	C3	C2	56.659
C1	C3	C5	108.863	C1	C3	H9	120.197
C1	C4	C2	56.659	C1	C4	C6	108.863
C1	C4	H10	120.197	C2	C1	C3	61.671
C2	C1	C4	61.671	C2	C1	H7	134.334
C2	C3	C5	108.863	C2	C3	H9	120.197
C2	C4	C6	108.863	C2	C4	H10	120.197
C3	C1	C4	89.333	C3	C1	H7	135.279
C3	C2	C4	89.333	C3	C2	H8	135.279
C3	C5	C6	105.452	C3	C5	H11	125.555
C4	C1	H7	135.279	C4	C2	H8	135.279
C4	C6	C5	105.452	C4	C6	H12	125.555
C5	C3	H9	123.602	C5	C6	H12	128.993
C6	C4	H10	123.602	C6	C5	H11	128.993

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken
1	C	-0.117
2	C	-0.117
3	C	-0.259
4	C	-0.259
5	C	-0.116
6	C	-0.116
7	H	0.167
8	H	0.167
9	H	0.165
10	H	0.165
11	H	0.159
12	H	0.159

<r²>	110.456
(<r²>)^1/2	10.510

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)