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	hartrees
Energy at 0K	-231.869047
Energy at 298.15K	-231.875480
HF Energy	-231.869047
Nuclear repulsion energy	214.294463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3153	5.41
2	A₁	3244	3119	6.94
3	A₁	3214	3090	0.66
4	A₁	1654	1590	3.99
5	A₁	1439	1384	0.08
6	A₁	1204	1157	2.60
7	A₁	1113	1070	2.56
8	A₁	991	953	0.41
9	A₁	938	902	0.00
10	A₁	770	740	1.83
11	A₁	690	663	7.62
12	A₂	1112	1069	0.00
13	A₂	919	884	0.00
14	A₂	893	859	0.00
15	A₂	810	779	0.00
16	A₂	547	526	0.00
17	B₁	3223	3099	8.80
18	B₁	1129	1086	21.08
19	B₁	993	955	0.28
20	B₁	777	747	88.87
21	B₁	649	624	0.69
22	B₁	514	494	10.40
23	B₂	3252	3127	3.52
24	B₂	3217	3093	20.78
25	B₂	1343	1291	4.36
26	B₂	1280	1231	5.74
27	B₂	1214	1167	1.05
28	B₂	989	951	0.26
29	B₂	866	832	7.62
30	B₂	824	793	10.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.007
C2	-0.725	0.000	-1.007
C3	0.000	1.071	-0.202
C4	0.000	-1.071	-0.202
C5	0.000	0.670	1.249
C6	0.000	-0.670	1.249
H7	1.487	0.000	-1.786
H8	-1.487	0.000	-1.786
H9	0.000	2.108	-0.544
H10	0.000	-2.108	-0.544
H11	0.000	1.353	2.096
H12	0.000	-1.353	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4497	1.5231	1.5231	2.4623	2.4623	1.0896	2.3447	2.2765	2.2765	3.4623	3.4623
C2	1.4497		1.5231	1.5231	2.4623	2.4623	2.3447	1.0896	2.2765	2.2765	3.4623	3.4623
C3	1.5231	1.5231		2.1412	1.5051	2.2657	2.4220	2.4220	1.0917	3.1965	2.3157	3.3400
C4	1.5231	1.5231	2.1412		2.2657	1.5051	2.4220	2.4220	3.1965	1.0917	3.3400	2.3157
C5	2.4623	2.4623	1.5051	2.2657		1.3395	3.4452	3.4452	2.2976	3.3053	1.0886	2.1930
C6	2.4623	2.4623	2.2657	1.5051	1.3395		3.4452	3.4452	3.3053	2.2976	2.1930	1.0886
H7	1.0896	2.3447	2.4220	2.4220	3.4452	3.4452		2.9731	2.8630	2.8630	4.3721	4.3721
H8	2.3447	1.0896	2.4220	2.4220	3.4452	3.4452	2.9731		2.8630	2.8630	4.3721	4.3721
H9	2.2765	2.2765	1.0917	3.1965	2.2976	3.3053	2.8630	2.8630		4.2152	2.7456	4.3522
H10	2.2765	2.2765	3.1965	1.0917	3.3053	2.2976	2.8630	2.8630	4.2152		4.3522	2.7456
H11	3.4623	3.4623	2.3157	3.3400	1.0886	2.1930	4.3721	4.3721	2.7456	4.3522		2.7054
H12	3.4623	3.4623	3.3400	2.3157	2.1930	1.0886	4.3721	4.3721	4.3522	2.7456	2.7054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.582	C1	C2	C4	61.582
C1	C2	H8	134.352	C1	C3	C2	56.837
C1	C3	C5	108.801	C1	C3	H9	120.161
C1	C4	C2	56.837	C1	C4	C6	108.801
C1	C4	H10	120.161	C2	C1	C3	61.582
C2	C1	C4	61.582	C2	C1	H7	134.352
C2	C3	C5	108.801	C2	C3	H9	120.161
C2	C4	C6	108.801	C2	C4	H10	120.161
C3	C1	C4	89.325	C3	C1	H7	135.289
C3	C2	C4	89.325	C3	C2	H8	135.289
C3	C5	C6	105.447	C3	C5	H11	125.698
C4	C1	H7	135.289	C4	C2	H8	135.289
C4	C6	C5	105.447	C4	C6	H12	125.698
C5	C3	H9	123.665	C5	C6	H12	128.856
C6	C4	H10	123.665	C6	C5	H11	128.856

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBE1PBE/cc-pVDZ

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	0.009
2	C	0.009
3	C	-0.049
4	C	-0.049
5	C	0.029
6	C	0.029
7	H	0.008
8	H	0.008
9	H	0.002
10	H	0.002
11	H	0.001
12	H	0.001

<r²>	110.899
(<r²>)^1/2	10.531

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)