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	hartrees
Energy at 0K	-36.299325
Energy at 298.15K	-36.306093
HF Energy	-36.299325
Nuclear repulsion energy	108.447986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3404	3075	13.56
2	A₁	3386	3059	17.55
3	A₁	3344	3021	2.94
4	A₁	1742	1574	9.70
5	A₁	1531	1383	0.99
6	A₁	1279	1155	2.65
7	A₁	1201	1085	2.56
8	A₁	1052	951	0.07
9	A₁	981	887	0.42
10	A₁	832	752	5.93
11	A₁	757	684	3.91
12	A₂	1232	1113	0.00
13	A₂	1040	939	0.00
14	A₂	997	900	0.00
15	A₂	873	789	0.00
16	A₂	579	523	0.00
17	B₁	3367	3042	18.16
18	B₁	1246	1126	18.64
19	B₁	1110	1002	0.98
20	B₁	846	765	136.96
21	B₁	720	651	0.06
22	B₁	550	497	12.80
23	B₂	3378	3052	16.73
24	B₂	3345	3022	50.38
25	B₂	1461	1320	4.98
26	B₂	1389	1255	3.63
27	B₂	1321	1193	0.49
28	B₂	1060	958	0.00
29	B₂	917	829	5.45
30	B₂	879	794	10.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.723	0.000	-1.011
C2	-0.723	0.000	-1.011
C3	0.000	1.070	-0.208
C4	0.000	-1.070	-0.208
C5	0.000	0.664	1.255
C6	0.000	-0.664	1.255
H7	1.486	0.000	-1.768
H8	-1.486	0.000	-1.768
H9	0.000	2.097	-0.536
H10	0.000	-2.097	-0.536
H11	0.000	1.340	2.091
H12	0.000	-1.340	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4452	1.5207	1.5207	2.4698	2.4698	1.0747	2.3345	2.2682	2.2682	3.4556	3.4556
C2	1.4452		1.5207	1.5207	2.4698	2.4698	2.3345	1.0747	2.2682	2.2682	3.4556	3.4556
C3	1.5207	1.5207		2.1404	1.5184	2.2692	2.4054	2.4054	1.0776	3.1838	2.3147	3.3310
C4	1.5207	1.5207	2.1404		2.2692	1.5184	2.4054	2.4054	3.1838	1.0776	3.3310	2.3147
C5	2.4698	2.4698	1.5184	2.2692		1.3286	3.4333	3.4333	2.2931	3.2909	1.0749	2.1718
C6	2.4698	2.4698	2.2692	1.5184	1.3286		3.4333	3.4333	3.2909	2.2931	2.1718	1.0749
H7	1.0747	2.3345	2.4054	2.4054	3.4333	3.4333		2.9719	2.8501	2.8501	4.3466	4.3466
H8	2.3345	1.0747	2.4054	2.4054	3.4333	3.4333	2.9719		2.8501	2.8501	4.3466	4.3466
H9	2.2682	2.2682	1.0776	3.1838	2.2931	3.2909	2.8501	2.8501		4.1935	2.7332	4.3257
H10	2.2682	2.2682	3.1838	1.0776	3.2909	2.2931	2.8501	2.8501	4.1935		4.3257	2.7332
H11	3.4556	3.4556	2.3147	3.3310	1.0749	2.1718	4.3466	4.3466	2.7332	4.3257		2.6806
H12	3.4556	3.4556	3.3310	2.3147	2.1718	1.0749	4.3466	4.3466	4.3257	2.7332	2.6806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.629	C1	C2	C4	61.629
C1	C2	H8	135.255	C1	C3	C2	56.743
C1	C3	C5	108.713	C1	C3	H9	120.659
C1	C4	C2	56.743	C1	C4	C6	108.713
C1	C4	H10	120.659	C2	C1	C3	61.629
C2	C1	C4	61.629	C2	C1	H7	135.255
C2	C3	C5	108.713	C2	C3	H9	120.659
C2	C4	C6	108.713	C2	C4	H10	120.659
C3	C1	C4	89.456	C3	C1	H7	135.178
C3	C2	C4	89.456	C3	C2	H8	135.178
C3	C5	C6	105.503	C3	C5	H11	125.528
C4	C1	H7	135.178	C4	C2	H8	135.178
C4	C6	C5	105.503	C4	C6	H12	125.528
C5	C3	H9	123.197	C5	C6	H12	128.968
C6	C4	H10	123.197	C6	C5	H11	128.968

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HF/CEP-121G*

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	-0.199
2	C	-0.199
3	C	-0.221
4	C	-0.221
5	C	-0.308
6	C	-0.308
7	H	0.256
8	H	0.256
9	H	0.237
10	H	0.237
11	H	0.236
12	H	0.236

<r²>	91.903
(<r²>)^1/2	9.587

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)