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	hartrees
Energy at 0K	-232.015908
Energy at 298.15K	-232.022343
HF Energy	-231.671566
Nuclear repulsion energy	214.917809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3127	6.50
2	A₁	3246	3102	7.92
3	A₁	3214	3072	1.05
4	A₁	1609	1538	5.30
5	A₁	1412	1350	0.09
6	A₁	1203	1150	3.35
7	A₁	1123	1073	2.42
8	A₁	996	952	0.22
9	A₁	910	870	0.18
10	A₁	774	739	3.48
11	A₁	694	663	5.60
12	A₂	1132	1082	0.00
13	A₂	925	884	0.00
14	A₂	903	864	0.00
15	A₂	776	742	0.00
16	A₂	548	524	0.00
17	B₁	3228	3085	10.43
18	B₁	1127	1077	26.95
19	B₁	1013	968	0.00
20	B₁	764	730	92.40
21	B₁	637	609	0.29
22	B₁	516	493	11.47
23	B₂	3246	3103	4.99
24	B₂	3215	3072	21.56
25	B₂	1351	1291	6.12
26	B₂	1281	1224	1.88
27	B₂	1218	1164	2.71
28	B₂	995	951	0.29
29	B₂	868	830	3.90
30	B₂	829	793	10.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.007
C2	-0.722	0.000	-1.007
C3	0.000	1.072	-0.201
C4	0.000	-1.072	-0.201
C5	0.000	0.668	1.246
C6	0.000	-0.668	1.246
H7	1.472	0.000	-1.778
H8	-1.472	0.000	-1.778
H9	0.000	2.096	-0.537
H10	0.000	-2.096	-0.537
H11	0.000	1.342	2.084
H12	0.000	-1.342	2.084

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4443	1.5226	1.5226	2.4582	2.4582	1.0759	2.3260	2.2662	2.2662	3.4459	3.4459
C2	1.4443		1.5226	1.5226	2.4582	2.4582	2.3260	1.0759	2.2662	2.2662	3.4459	3.4459
C3	1.5226	1.5226		2.1436	1.5031	2.2632	2.4086	2.4086	1.0781	3.1858	2.3013	3.3242
C4	1.5226	1.5226	2.1436		2.2632	1.5031	2.4086	2.4086	3.1858	1.0781	3.3242	2.3013
C5	2.4582	2.4582	1.5031	2.2632		1.3355	3.4291	3.4291	2.2852	3.2896	1.0754	2.1776
C6	2.4582	2.4582	2.2632	1.5031	1.3355		3.4291	3.4291	3.2896	2.2852	2.1776	1.0754
H7	1.0759	2.3260	2.4086	2.4086	3.4291	3.4291		2.9446	2.8461	2.8461	4.3453	4.3453
H8	2.3260	1.0759	2.4086	2.4086	3.4291	3.4291	2.9446		2.8461	2.8461	4.3453	4.3453
H9	2.2662	2.2662	1.0781	3.1858	2.2852	3.2896	2.8461	2.8461		4.1924	2.7276	4.3237
H10	2.2662	2.2662	3.1858	1.0781	3.2896	2.2852	2.8461	2.8461	4.1924		4.3237	2.7276
H11	3.4459	3.4459	2.3013	3.3242	1.0754	2.1776	4.3453	4.3453	2.7276	4.3237		2.6846
H12	3.4459	3.4459	3.3242	2.3013	2.1776	1.0754	4.3453	4.3453	4.3237	2.7276	2.6846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.688	C1	C2	C4	61.688
C1	C2	H8	134.209	C1	C3	C2	56.624
C1	C3	C5	108.670	C1	C3	H9	120.270
C1	C4	C2	56.624	C1	C4	C6	108.670
C1	C4	H10	120.270	C2	C1	C3	61.688
C2	C1	C4	61.688	C2	C1	H7	134.209
C2	C3	C5	108.670	C2	C3	H9	120.270
C2	C4	C6	108.670	C2	C4	H10	120.270
C3	C1	C4	89.481	C3	C1	H7	135.212
C3	C2	C4	89.481	C3	C2	H8	135.212
C3	C5	C6	105.592	C3	C5	H11	125.562
C4	C1	H7	135.212	C4	C2	H8	135.212
C4	C6	C5	105.592	C4	C6	H12	125.562
C5	C3	H9	123.749	C5	C6	H12	128.846
C6	C4	H10	123.749	C6	C5	H11	128.846

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)