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	hartrees
Energy at 0K	-232.044267
Energy at 298.15K	-232.050566
HF Energy	-232.044267
Nuclear repulsion energy	214.191370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3144	9.57
2	A₁	3156	3108	20.54
3	A₁	3137	3089	0.04
4	A₁	1570	1546	9.44
5	A₁	1380	1359	0.20
6	A₁	1177	1159	3.62
7	A₁	1092	1075	2.03
8	A₁	968	953	0.26
9	A₁	887	873	0.15
10	A₁	754	742	1.65
11	A₁	675	664	6.42
12	A₂	1093	1076	0.00
13	A₂	890	877	0.00
14	A₂	872	859	0.00
15	A₂	764	752	0.00
16	A₂	535	527	0.00
17	B₁	3134	3086	23.43
18	B₁	1093	1077	28.12
19	B₁	973	958	0.00
20	B₁	746	735	86.98
21	B₁	620	610	2.63
22	B₁	500	493	14.09
23	B₂	3169	3120	10.96
24	B₂	3142	3094	29.56
25	B₂	1304	1284	5.77
26	B₂	1238	1219	2.08
27	B₂	1181	1163	3.36
28	B₂	963	948	0.31
29	B₂	849	836	1.67
30	B₂	811	798	12.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.010
C2	-0.722	0.000	-1.010
C3	0.000	1.074	-0.202
C4	0.000	-1.074	-0.202
C5	0.000	0.671	1.251
C6	0.000	-0.671	1.251
H7	1.479	0.000	-1.785
H8	-1.479	0.000	-1.785
H9	0.000	2.104	-0.542
H10	0.000	-2.104	-0.542
H11	0.000	1.352	2.092
H12	0.000	-1.352	2.092

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4448	1.5259	1.5259	2.4669	2.4669	1.0833	2.3338	2.2734	2.2734	3.4603	3.4603
C2	1.4448		1.5259	1.5259	2.4669	2.4669	2.3338	1.0833	2.2734	2.2734	3.4603	3.4603
C3	1.5259	1.5259		2.1488	1.5088	2.2713	2.4181	2.4181	1.0845	3.1968	2.3115	3.3394
C4	1.5259	1.5259	2.1488		2.2713	1.5088	2.4181	2.4181	3.1968	1.0845	3.3394	2.3115
C5	2.4669	2.4669	1.5088	2.2713		1.3413	3.4437	3.4437	2.2963	3.3042	1.0821	2.1902
C6	2.4669	2.4669	2.2713	1.5088	1.3413		3.4437	3.4437	3.3042	2.2963	2.1902	1.0821
H7	1.0833	2.3338	2.4181	2.4181	3.4437	3.4437		2.9576	2.8565	2.8565	4.3648	4.3648
H8	2.3338	1.0833	2.4181	2.4181	3.4437	3.4437	2.9576		2.8565	2.8565	4.3648	4.3648
H9	2.2734	2.2734	1.0845	3.1968	2.2963	3.3042	2.8565	2.8565		4.2085	2.7402	4.3457
H10	2.2734	2.2734	3.1968	1.0845	3.3042	2.2963	2.8565	2.8565	4.2085		4.3457	2.7402
H11	3.4603	3.4603	2.3115	3.3394	1.0821	2.1902	4.3648	4.3648	2.7402	4.3457		2.7032
H12	3.4603	3.4603	3.3394	2.3115	2.1902	1.0821	4.3648	4.3648	4.3457	2.7402	2.7032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.744	C1	C2	C4	61.744
C1	C2	H8	134.286	C1	C3	C2	56.513
C1	C3	C5	108.756	C1	C3	H9	120.176
C1	C4	C2	56.513	C1	C4	C6	108.756
C1	C4	H10	120.176	C2	C1	C3	61.744
C2	C1	C4	61.744	C2	C1	H7	134.286
C2	C3	C5	108.756	C2	C3	H9	120.176
C2	C4	C6	108.756	C2	C4	H10	120.176
C3	C1	C4	89.515	C3	C1	H7	135.189
C3	C2	C4	89.515	C3	C2	H8	135.189
C3	C5	C6	105.521	C3	C5	H11	125.484
C4	C1	H7	135.189	C4	C2	H8	135.189
C4	C6	C5	105.521	C4	C6	H12	125.484
C5	C3	H9	123.794	C5	C6	H12	128.995
C6	C4	H10	123.794	C6	C5	H11	128.995

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B97D3/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	-0.683
2	C	-0.683
3	C	0.173
4	C	0.173
5	C	-0.575
6	C	-0.575
7	H	0.334
8	H	0.334
9	H	0.458
10	H	0.458
11	H	0.293
12	H	0.293

<r²>	111.392
(<r²>)^1/2	10.554

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)