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	hartrees
Energy at 0K	-230.674038
Energy at 298.15K	-230.680322
HF Energy	-230.674038
Nuclear repulsion energy	211.636783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3174	0.66
2	A₁	3217	3162	26.86
3	A₁	3187	3133	0.55
4	A₁	1574	1547	2.42
5	A₁	1325	1303	0.32
6	A₁	1146	1127	1.37
7	A₁	1110	1091	4.54
8	A₁	982	966	0.41
9	A₁	876	861	0.97
10	A₁	782	769	11.35
11	A₁	706	694	0.71
12	A₂	1108	1089	0.00
13	A₂	915	899	0.00
14	A₂	895	880	0.00
15	A₂	731	718	0.00
16	A₂	525	516	0.00
17	B₁	3192	3138	15.38
18	B₁	1096	1077	31.55
19	B₁	996	979	0.74
20	B₁	737	725	92.23
21	B₁	607	597	0.26
22	B₁	504	496	15.85
23	B₂	3199	3145	18.57
24	B₂	3187	3132	6.68
25	B₂	1317	1294	8.73
26	B₂	1248	1226	0.01
27	B₂	1159	1139	3.82
28	B₂	958	942	0.00
29	B₂	861	847	0.05
30	B₂	801	788	14.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	0.000	-1.026
C2	-0.741	0.000	-1.026
C3	0.000	1.093	-0.201
C4	0.000	-1.093	-0.201
C5	0.000	0.674	1.259
C6	0.000	-0.674	1.259
H7	1.528	0.000	-1.766
H8	-1.528	0.000	-1.766
H9	0.000	2.127	-0.531
H10	0.000	-2.127	-0.531
H11	0.000	1.355	2.102
H12	0.000	-1.355	2.102

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4811	1.5571	1.5571	2.4951	2.4951	1.0803	2.3859	2.3060	2.3060	3.4882	3.4882
C2	1.4811		1.5571	1.5571	2.4951	2.4951	2.3859	1.0803	2.3060	2.3060	3.4882	3.4882
C3	1.5571	1.5571		2.1868	1.5194	2.2926	2.4450	2.4450	1.0849	3.2372	2.3175	3.3614
C4	1.5571	1.5571	2.1868		2.2926	1.5194	2.4450	2.4450	3.2372	1.0849	3.3614	2.3175
C5	2.4951	2.4951	1.5194	2.2926		1.3478	3.4554	3.4554	2.3056	3.3240	1.0835	2.1972
C6	2.4951	2.4951	2.2926	1.5194	1.3478		3.4554	3.4554	3.3240	2.3056	2.1972	1.0835
H7	1.0803	2.3859	2.4450	2.4450	3.4554	3.4554		3.0556	2.8955	2.8955	4.3736	4.3736
H8	2.3859	1.0803	2.4450	2.4450	3.4554	3.4554	3.0556		2.8955	2.8955	4.3736	4.3736
H9	2.3060	2.3060	1.0849	3.2372	2.3056	3.3240	2.8955	2.8955		4.2540	2.7430	4.3653
H10	2.3060	2.3060	3.2372	1.0849	3.3240	2.3056	2.8955	2.8955	4.2540		4.3653	2.7430
H11	3.4882	3.4882	2.3175	3.3614	1.0835	2.1972	4.3736	4.3736	2.7430	4.3653		2.7108
H12	3.4882	3.4882	3.3614	2.3175	2.1972	1.0835	4.3736	4.3736	4.3653	2.7430	2.7108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.602	C1	C2	C4	61.602
C1	C2	H8	136.782	C1	C3	C2	56.795
C1	C3	C5	108.381	C1	C3	H9	120.533
C1	C4	C2	56.795	C1	C4	C6	108.381
C1	C4	H10	120.533	C2	C1	C3	61.602
C2	C1	C4	61.602	C2	C1	H7	136.782
C2	C3	C5	108.381	C2	C3	H9	120.533
C2	C4	C6	108.381	C2	C4	H10	120.533
C3	C1	C4	89.210	C3	C1	H7	135.186
C3	C2	C4	89.210	C3	C2	H8	135.186
C3	C5	C6	106.028	C3	C5	H11	124.995
C4	C1	H7	135.186	C4	C2	H8	135.186
C4	C6	C5	106.028	C4	C6	H12	124.995
C5	C3	H9	123.717	C5	C6	H12	128.977
C6	C4	H10	123.717	C6	C5	H11	128.977

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B97D3/3-21G

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	-0.169
2	C	-0.169
3	C	-0.275
4	C	-0.275
5	C	-0.103
6	C	-0.103
7	H	0.172
8	H	0.172
9	H	0.192
10	H	0.192
11	H	0.184
12	H	0.184

<r²>	112.838
(<r²>)^1/2	10.623

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)