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	hartrees
Energy at 0K	-231.850580
Energy at 298.15K	-231.857041
HF Energy	-231.850580
Nuclear repulsion energy	214.750259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3135	8.13
2	A₁	3262	3109	10.73
3	A₁	3228	3077	0.88
4	A₁	1664	1586	3.21
5	A₁	1452	1384	0.03
6	A₁	1226	1169	1.81
7	A₁	1132	1079	2.01
8	A₁	1006	959	0.35
9	A₁	943	899	0.00
10	A₁	783	746	1.99
11	A₁	702	669	6.84
12	A₂	1136	1083	0.00
13	A₂	923	880	0.00
14	A₂	898	856	0.00
15	A₂	818	779	0.00
16	A₂	550	524	0.00
17	B₁	3242	3090	13.80
18	B₁	1148	1094	22.92
19	B₁	1012	964	0.23
20	B₁	787	750	88.00
21	B₁	651	620	1.11
22	B₁	520	496	11.99
23	B₂	3264	3111	6.12
24	B₂	3231	3079	24.39
25	B₂	1365	1301	4.78
26	B₂	1301	1240	4.01
27	B₂	1241	1183	1.46
28	B₂	1006	959	0.07
29	B₂	876	835	7.28
30	B₂	832	793	8.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.007
C2	-0.722	0.000	-1.007
C3	0.000	1.068	-0.203
C4	0.000	-1.068	-0.203
C5	0.000	0.668	1.248
C6	0.000	-0.668	1.248
H7	1.480	0.000	-1.782
H8	-1.480	0.000	-1.782
H9	0.000	2.100	-0.542
H10	0.000	-2.100	-0.542
H11	0.000	1.350	2.090
H12	0.000	-1.350	2.090

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4441	1.5195	1.5195	2.4606	2.4606	1.0839	2.3343	2.2692	2.2692	3.4548	3.4548
C2	1.4441		1.5195	1.5195	2.4606	2.4606	2.3343	1.0839	2.2692	2.2692	3.4548	3.4548
C3	1.5195	1.5195		2.1364	1.5053	2.2630	2.4134	2.4134	1.0863	3.1865	2.3102	3.3324
C4	1.5195	1.5195	2.1364		2.2630	1.5053	2.4134	2.4134	3.1865	1.0863	3.3324	2.3102
C5	2.4606	2.4606	1.5053	2.2630		1.3365	3.4379	3.4379	2.2924	3.2968	1.0831	2.1866
C6	2.4606	2.4606	2.2630	1.5053	1.3365		3.4379	3.4379	3.2968	2.2924	2.1866	1.0831
H7	1.0839	2.3343	2.4134	2.4134	3.4379	3.4379		2.9597	2.8529	2.8529	4.3594	4.3594
H8	2.3343	1.0839	2.4134	2.4134	3.4379	3.4379	2.9597		2.8529	2.8529	4.3594	4.3594
H9	2.2692	2.2692	1.0863	3.1865	2.2924	3.2968	2.8529	2.8529		4.2006	2.7366	4.3393
H10	2.2692	2.2692	3.1865	1.0863	3.2968	2.2924	2.8529	2.8529	4.2006		4.3393	2.7366
H11	3.4548	3.4548	2.3102	3.3324	1.0831	2.1866	4.3594	4.3594	2.7366	4.3393		2.6998
H12	3.4548	3.4548	3.3324	2.3102	2.1866	1.0831	4.3594	4.3594	4.3393	2.7366	2.6998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.629	C1	C2	C4	61.629
C1	C2	H8	134.359	C1	C3	C2	56.741
C1	C3	C5	108.870	C1	C3	H9	120.187
C1	C4	C2	56.741	C1	C4	C6	108.870
C1	C4	H10	120.187	C2	C1	C3	61.629
C2	C1	C4	61.629	C2	C1	H7	134.359
C2	C3	C5	108.870	C2	C3	H9	120.187
C2	C4	C6	108.870	C2	C4	H10	120.187
C3	C1	C4	89.331	C3	C1	H7	135.282
C3	C2	C4	89.331	C3	C2	H8	135.282
C3	C5	C6	105.407	C3	C5	H11	125.592
C4	C1	H7	135.282	C4	C2	H8	135.282
C4	C6	C5	105.407	C4	C6	H12	125.592
C5	C3	H9	123.582	C5	C6	H12	129.001
C6	C4	H10	123.582	C6	C5	H11	129.001

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBE1PBE/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	-0.122
2	C	-0.122
3	C	-0.272
4	C	-0.272
5	C	-0.119
6	C	-0.119
7	H	0.175
8	H	0.175
9	H	0.173
10	H	0.173
11	H	0.166
12	H	0.166

<r²>	110.209
(<r²>)^1/2	10.498

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)