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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.505979
Energy at 298.15K
HF Energy	-499.505979
Nuclear repulsion energy	45.401062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3159	3159	7.03	119.80	0.08	0.14
2	A'	1416	1416	10.99	1.13	0.74	0.85
3	A'	836	836	33.12	7.56	0.08	0.16
4	A'	102	102	66.76	0.62	0.75	0.86
5	A"	3312	3312	0.00	49.02	0.75	0.86
6	A"	993	993	0.03	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.117	0.000
Cl2	-0.000	-0.584	0.000
H3	0.004	1.617	0.954
H4	0.004	1.617	-0.954

	C1	Cl2	H3	H4
C1		1.7011	1.0772	1.0772
Cl2	1.7011		2.3992	2.3992
H3	1.0772	2.3992		1.9078
H4	1.0772	2.3992	1.9078

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3159	3159	7.02	119.81	0.08	0.14
2	A₁	1416	1416	11.00
3	A₁	836	836	33.12
4	B₁	102	102	66.76
5	B₂	3312	3312	0.00
6	B₂	993	993	0.03

Atom	y (Å)	z (Å)
C1	0.000	-1.117
Cl2	0.000	0.584
H3	0.954	-1.617
H4	-0.954	-1.617

	C1	Cl2	H3	H4
C1		1.7012	1.0772	1.0772
Cl2	1.7012		2.3993	2.3993
H3	1.0772	2.3993		1.9078
H4	1.0772	2.3993	1.9078

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.676		Br2	C1	H4	117.676
H3	C1	H4	124.646

Number	Element	Mulliken
1	C	-1.145
2	Cl	0.087
3	H	0.529
4	H	0.529

	x	y	z	Total
	0.007	1.116	0.000	1.116
CHELPG
AIM
ESP

<r²>	32.068
(<r²>)^1/2	5.663

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)