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	hartrees
Energy at 0K	-232.022790
Energy at 298.15K	-232.029256
HF Energy	-232.022790
Nuclear repulsion energy	215.258861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3144	9.31
2	A₁	3267	3119	11.16
3	A₁	3232	3086	1.11
4	A₁	1674	1599	3.51
5	A₁	1456	1390	0.06
6	A₁	1228	1172	1.55
7	A₁	1132	1081	1.67
8	A₁	1007	961	0.34
9	A₁	947	904	0.00
10	A₁	781	746	1.92
11	A₁	698	667	6.36
12	A₂	1138	1086	0.00
13	A₂	925	883	0.00
14	A₂	901	860	0.00
15	A₂	825	787	0.00
16	A₂	548	523	0.00
17	B₁	3248	3102	14.11
18	B₁	1151	1099	20.96
19	B₁	1012	966	0.30
20	B₁	792	756	84.94
21	B₁	655	625	1.48
22	B₁	518	494	10.56
23	B₂	3268	3120	7.15
24	B₂	3234	3088	26.59
25	B₂	1369	1307	4.34
26	B₂	1305	1246	4.07
27	B₂	1245	1188	1.20
28	B₂	1009	963	0.08
29	B₂	879	839	7.94
30	B₂	828	791	7.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	0.000	-1.004
C2	-0.721	0.000	-1.004
C3	0.000	1.065	-0.203
C4	0.000	-1.065	-0.203
C5	0.000	0.667	1.246
C6	0.000	-0.667	1.246
H7	1.477	0.000	-1.777
H8	-1.477	0.000	-1.777
H9	0.000	2.094	-0.541
H10	0.000	-2.094	-0.541
H11	0.000	1.347	2.085
H12	0.000	-1.347	2.085

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4427	1.5153	1.5153	2.4551	2.4551	1.0815	2.3308	2.2632	2.2632	3.4471	3.4471
C2	1.4427		1.5153	1.5153	2.4551	2.4551	2.3308	1.0815	2.2632	2.2632	3.4471	3.4471
C3	1.5153	1.5153		2.1291	1.5021	2.2572	2.4075	2.4075	1.0840	3.1770	2.3055	3.3246
C4	1.5153	1.5153	2.1291		2.2572	1.5021	2.4075	2.4075	3.1770	1.0840	3.3246	2.3055
C5	2.4551	2.4551	1.5021	2.2572		1.3334	3.4303	3.4303	2.2868	3.2886	1.0810	2.1821
C6	2.4551	2.4551	2.2572	1.5021	1.3334		3.4303	3.4303	3.2886	2.2868	2.1821	1.0810
H7	1.0815	2.3308	2.4075	2.4075	3.4303	3.4303		2.9550	2.8460	2.8460	4.3498	4.3498
H8	2.3308	1.0815	2.4075	2.4075	3.4303	3.4303	2.9550		2.8460	2.8460	4.3498	4.3498
H9	2.2632	2.2632	1.0840	3.1770	2.2868	3.2886	2.8460	2.8460		4.1890	2.7302	4.3293
H10	2.2632	2.2632	3.1770	1.0840	3.2886	2.2868	2.8460	2.8460	4.1890		4.3293	2.7302
H11	3.4471	3.4471	2.3055	3.3246	1.0810	2.1821	4.3498	4.3498	2.7302	4.3293		2.6949
H12	3.4471	3.4471	3.3246	2.3055	2.1821	1.0810	4.3498	4.3498	4.3293	2.7302	2.6949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.574	C1	C2	C4	61.574
C1	C2	H8	134.363	C1	C3	C2	56.852
C1	C3	C5	108.909	C1	C3	H9	120.171
C1	C4	C2	56.852	C1	C4	C6	108.909
C1	C4	H10	120.171	C2	C1	C3	61.574
C2	C1	C4	61.574	C2	C1	H7	134.363
C2	C3	C5	108.909	C2	C3	H9	120.171
C2	C4	C6	108.909	C2	C4	H10	120.171
C3	C1	C4	89.258	C3	C1	H7	135.321
C3	C2	C4	89.258	C3	C2	H8	135.321
C3	C5	C6	105.359	C3	C5	H11	125.608
C4	C1	H7	135.321	C4	C2	H8	135.321
C4	C6	C5	105.359	C4	C6	H12	125.608
C5	C3	H9	123.524	C5	C6	H12	129.033
C6	C4	H10	123.524	C6	C5	H11	129.033

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B1B95/6-31G**

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	-0.109
2	C	-0.109
3	C	-0.266
4	C	-0.266
5	C	-0.104
6	C	-0.104
7	H	0.164
8	H	0.164
9	H	0.162
10	H	0.162
11	H	0.153
12	H	0.153

<r²>	109.746
(<r²>)^1/2	10.476

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)