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	hartrees
Energy at 0K	-232.129039
Energy at 298.15K	-232.135500
HF Energy	-232.129039
Nuclear repulsion energy	214.942546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3128	7.16
2	A₁	3243	3102	10.19
3	A₁	3211	3072	1.05
4	A₁	1644	1573	4.18
5	A₁	1434	1372	0.04
6	A₁	1210	1158	2.95
7	A₁	1122	1074	2.95
8	A₁	1000	956	0.27
9	A₁	930	889	0.04
10	A₁	775	741	2.74
11	A₁	701	670	7.31
12	A₂	1125	1077	0.00
13	A₂	927	886	0.00
14	A₂	907	867	0.00
15	A₂	804	769	0.00
16	A₂	549	525	0.00
17	B₁	3223	3083	12.80
18	B₁	1131	1082	26.25
19	B₁	1005	961	0.15
20	B₁	779	746	100.52
21	B₁	649	621	1.18
22	B₁	516	494	13.16
23	B₂	3244	3103	5.98
24	B₂	3213	3073	24.19
25	B₂	1348	1290	5.89
26	B₂	1282	1227	3.87
27	B₂	1223	1170	1.85
28	B₂	998	955	0.17
29	B₂	871	834	6.52
30	B₂	832	796	11.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.007
C2	-0.722	0.000	-1.007
C3	0.000	1.069	-0.202
C4	0.000	-1.069	-0.202
C5	0.000	0.666	1.247
C6	0.000	-0.666	1.247
H7	1.480	0.000	-1.776
H8	-1.480	0.000	-1.776
H9	0.000	2.098	-0.539
H10	0.000	-2.098	-0.539
H11	0.000	1.344	2.087
H12	0.000	-1.344	2.087

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4437	1.5204	1.5204	2.4581	2.4581	1.0802	2.3327	2.2674	2.2674	3.4495	3.4495
C2	1.4437		1.5204	1.5204	2.4581	2.4581	2.3327	1.0802	2.2674	2.2674	3.4495	3.4495
C3	1.5204	1.5204		2.1386	1.5037	2.2609	2.4106	2.4106	1.0827	3.1853	2.3057	3.3266
C4	1.5204	1.5204	2.1386		2.2609	1.5037	2.4106	2.4106	3.1853	1.0827	3.3266	2.3057
C5	2.4581	2.4581	1.5037	2.2609		1.3329	3.4307	3.4307	2.2891	3.2914	1.0798	2.1795
C6	2.4581	2.4581	2.2609	1.5037	1.3329		3.4307	3.4307	3.2914	2.2891	2.1795	1.0798
H7	1.0802	2.3327	2.4106	2.4106	3.4307	3.4307		2.9609	2.8498	2.8498	4.3496	4.3496
H8	2.3327	1.0802	2.4106	2.4106	3.4307	3.4307	2.9609		2.8498	2.8498	4.3496	4.3496
H9	2.2674	2.2674	1.0827	3.1853	2.2891	3.2914	2.8498	2.8498		4.1962	2.7326	4.3302
H10	2.2674	2.2674	3.1853	1.0827	3.2914	2.2891	2.8498	2.8498	4.1962		4.3302	2.7326
H11	3.4495	3.4495	2.3057	3.3266	1.0798	2.1795	4.3496	4.3496	2.7326	4.3302		2.6889
H12	3.4495	3.4495	3.3266	2.3057	2.1795	1.0798	4.3496	4.3496	4.3302	2.7326	2.6889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.655	C1	C2	C4	61.655
C1	C2	H8	134.613	C1	C3	C2	56.689
C1	C3	C5	108.747	C1	C3	H9	120.225
C1	C4	C2	56.689	C1	C4	C6	108.747
C1	C4	H10	120.225	C2	C1	C3	61.655
C2	C1	C4	61.655	C2	C1	H7	134.613
C2	C3	C5	108.747	C2	C3	H9	120.225
C2	C4	C6	108.747	C2	C4	H10	120.225
C3	C1	C4	89.384	C3	C1	H7	135.243
C3	C2	C4	89.384	C3	C2	H8	135.243
C3	C5	C6	105.538	C3	C5	H11	125.570
C4	C1	H7	135.243	C4	C2	H8	135.243
C4	C6	C5	105.538	C4	C6	H12	125.570
C5	C3	H9	123.694	C5	C6	H12	128.892
C6	C4	H10	123.694	C6	C5	H11	128.892

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: mPW1PW91/6-311G**

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	-0.079
2	C	-0.079
3	C	-0.184
4	C	-0.184
5	C	-0.054
6	C	-0.054
7	H	0.103
8	H	0.103
9	H	0.115
10	H	0.115
11	H	0.099
12	H	0.099

<r²>	110.332
(<r²>)^1/2	10.504

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)