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	hartrees
Energy at 0K	-232.230970
Energy at 298.15K	-232.237384
HF Energy	-232.230970
Nuclear repulsion energy	214.614078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3123	8.07
2	A₁	3204	3093	13.33
3	A₁	3178	3067	0.46
4	A₁	1611	1555	9.54
5	A₁	1408	1359	0.21
6	A₁	1197	1156	3.71
7	A₁	1117	1078	2.07
8	A₁	987	952	0.18
9	A₁	909	878	0.29
10	A₁	769	742	2.54
11	A₁	687	663	5.40
12	A₂	1120	1081	0.00
13	A₂	922	890	0.00
14	A₂	901	869	0.00
15	A₂	784	757	0.00
16	A₂	544	525	0.00
17	B₁	3184	3073	16.25
18	B₁	1122	1083	27.14
19	B₁	1001	966	0.03
20	B₁	769	743	93.50
21	B₁	643	621	2.02
22	B₁	509	491	11.62
23	B₂	3211	3099	8.54
24	B₂	3181	3070	26.39
25	B₂	1340	1293	6.08
26	B₂	1269	1224	2.35
27	B₂	1210	1168	3.26
28	B₂	986	952	0.32
29	B₂	861	831	4.59
30	B₂	821	792	10.14

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	-0.201
C4	0.000	-1.071	-0.201
C5	0.000	0.668	1.249
C6	0.000	-0.668	1.249
H7	1.480	0.000	-1.779
H8	-1.480	0.000	-1.779
H9	0.000	2.100	-0.539
H10	0.000	-2.100	-0.539
H11	0.000	1.347	2.088
H12	0.000	-1.347	2.088

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4455	1.5238	1.5238	2.4627	2.4627	1.0804	2.3339	2.2697	2.2697	3.4537	3.4537
C2	1.4455		1.5238	1.5238	2.4627	2.4627	2.3339	1.0804	2.2697	2.2697	3.4537	3.4537
C3	1.5238	1.5238		2.1428	1.5052	2.2645	2.4142	2.4142	1.0823	3.1890	2.3062	3.3304
C4	1.5238	1.5238	2.1428		2.2645	1.5052	2.4142	2.4142	3.1890	1.0823	3.3304	2.3062
C5	2.4627	2.4627	1.5052	2.2645		1.3358	3.4359	3.4359	2.2905	3.2948	1.0798	2.1828
C6	2.4627	2.4627	2.2645	1.5052	1.3358		3.4359	3.4359	3.2948	2.2905	2.1828	1.0798
H7	1.0804	2.3339	2.4142	2.4142	3.4359	3.4359		2.9606	2.8526	2.8526	4.3546	4.3546
H8	2.3339	1.0804	2.4142	2.4142	3.4359	3.4359	2.9606		2.8526	2.8526	4.3546	4.3546
H9	2.2697	2.2697	1.0823	3.1890	2.2905	3.2948	2.8526	2.8526		4.1994	2.7331	4.3339
H10	2.2697	2.2697	3.1890	1.0823	3.2948	2.2905	2.8526	2.8526	4.1994		4.3339	2.7331
H11	3.4537	3.4537	2.3062	3.3304	1.0798	2.1828	4.3546	4.3546	2.7331	4.3339		2.6941
H12	3.4537	3.4537	3.3304	2.3062	2.1828	1.0798	4.3546	4.3546	4.3339	2.7331	2.6941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.686	C1	C2	C4	61.686
C1	C2	H8	134.519	C1	C3	C2	56.628
C1	C3	C5	108.780	C1	C3	H9	120.176
C1	C4	C2	56.628	C1	C4	C6	108.780
C1	C4	H10	120.176	C2	C1	C3	61.686
C2	C1	C4	61.686	C2	C1	H7	134.519
C2	C3	C5	108.780	C2	C3	H9	120.176
C2	C4	C6	108.780	C2	C4	H10	120.176
C3	C1	C4	89.351	C3	C1	H7	135.261
C3	C2	C4	89.351	C3	C2	H8	135.261
C3	C5	C6	105.550	C3	C5	H11	125.477
C4	C1	H7	135.261	C4	C2	H8	135.261
C4	C6	C5	105.550	C4	C6	H12	125.477
C5	C3	H9	123.732	C5	C6	H12	128.973
C6	C4	H10	123.732	C6	C5	H11	128.973

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.472
2	C	-0.472
3	C	0.135
4	C	0.135
5	C	-0.477
6	C	-0.477
7	H	0.226
8	H	0.226
9	H	0.357
10	H	0.357
11	H	0.231
12	H	0.231

<r²>	110.893
(<r²>)^1/2	10.531

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)