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	hartrees
Energy at 0K	-231.970345
Energy at 298.15K	-231.976830
HF Energy	-231.970345
Nuclear repulsion energy	213.080799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3155	4.19
2	A₁	3284	3145	20.05
3	A₁	3244	3107	1.79
4	A₁	1638	1569	2.80
5	A₁	1407	1347	0.33
6	A₁	1209	1158	3.20
7	A₁	1138	1090	3.66
8	A₁	1015	972	0.50
9	A₁	925	886	0.00
10	A₁	791	758	9.91
11	A₁	740	709	2.38
12	A₂	1150	1101	0.00
13	A₂	953	913	0.00
14	A₂	927	888	0.00
15	A₂	772	739	0.00
16	A₂	552	529	0.00
17	B₁	3261	3123	11.57
18	B₁	1134	1086	28.90
19	B₁	1039	996	0.38
20	B₁	779	746	101.90
21	B₁	658	630	0.03
22	B₁	524	502	14.33
23	B₂	3264	3126	11.19
24	B₂	3244	3107	17.99
25	B₂	1362	1304	7.34
26	B₂	1297	1242	0.58
27	B₂	1219	1168	3.11
28	B₂	1008	965	0.01
29	B₂	877	840	2.30
30	B₂	840	805	14.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	0.000	-1.020
C2	-0.732	0.000	-1.020
C3	0.000	1.081	-0.199
C4	0.000	-1.081	-0.199
C5	0.000	0.672	1.253
C6	0.000	-0.672	1.253
H7	1.507	0.000	-1.771
H8	-1.507	0.000	-1.771
H9	0.000	2.114	-0.526
H10	0.000	-2.114	-0.526
H11	0.000	1.353	2.093
H12	0.000	-1.353	2.093

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4642	1.5423	1.5423	2.4805	2.4805	1.0797	2.3621	2.2913	2.2913	3.4724	3.4724
C2	1.4642		1.5423	1.5423	2.4805	2.4805	2.3621	1.0797	2.2913	2.2913	3.4724	3.4724
C3	1.5423	1.5423		2.1628	1.5085	2.2769	2.4316	2.4316	1.0832	3.2122	2.3084	3.3440
C4	1.5423	1.5423	2.1628		2.2769	1.5085	2.4316	2.4316	3.2122	1.0832	3.3440	2.3084
C5	2.4805	2.4805	1.5085	2.2769		1.3449	3.4453	3.4453	2.2894	3.3058	1.0815	2.1931
C6	2.4805	2.4805	2.2769	1.5085	1.3449		3.4453	3.4453	3.3058	2.2894	2.1931	1.0815
H7	1.0797	2.3621	2.4316	2.4316	3.4453	3.4453		3.0145	2.8799	2.8799	4.3632	4.3632
H8	2.3621	1.0797	2.4316	2.4316	3.4453	3.4453	3.0145		2.8799	2.8799	4.3632	4.3632
H9	2.2913	2.2913	1.0832	3.2122	2.2894	3.3058	2.8799	2.8799		4.2285	2.7270	4.3452
H10	2.2913	2.2913	3.2122	1.0832	3.3058	2.2894	2.8799	2.8799	4.2285		4.3452	2.7270
H11	3.4724	3.4724	2.3084	3.3440	1.0815	2.1931	4.3632	4.3632	2.7270	4.3452		2.7065
H12	3.4724	3.4724	3.3440	2.3084	2.1931	1.0815	4.3632	4.3632	4.3452	2.7270	2.7065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.661	C1	C2	C4	61.661
C1	C2	H8	135.882	C1	C3	C2	56.679
C1	C3	C5	108.787	C1	C3	H9	120.551
C1	C4	C2	56.679	C1	C4	C6	108.787
C1	C4	H10	120.551	C2	C1	C3	61.661
C2	C1	C4	61.661	C2	C1	H7	135.882
C2	C3	C5	108.787	C2	C3	H9	120.551
C2	C4	C6	108.787	C2	C4	H10	120.551
C3	C1	C4	89.040	C3	C1	H7	135.328
C3	C2	C4	89.040	C3	C2	H8	135.328
C3	C5	C6	105.728	C3	C5	H11	125.259
C4	C1	H7	135.328	C4	C2	H8	135.328
C4	C6	C5	105.728	C4	C6	H12	125.259
C5	C3	H9	123.262	C5	C6	H12	129.013
C6	C4	H10	123.262	C6	C5	H11	129.013

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	-0.089
2	C	-0.089
3	C	-0.330
4	C	-0.330
5	C	-0.068
6	C	-0.068
7	H	0.162
8	H	0.162
9	H	0.164
10	H	0.164
11	H	0.162
12	H	0.162

<r²>	111.540
(<r²>)^1/2	10.561

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)