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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	-499.297787
Energy at 298.15K
HF Energy	-499.297787
Nuclear repulsion energy	45.581123

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'	3185	3062	6.98	112.53	0.11	0.19
2	A'	1410	1355	8.51	1.54	0.71	0.83
3	A'	862	828	33.51	6.77	0.22	0.35
4	A'	211	203	70.28	0.02	0.75	0.86
5	A"	3337	3207	0.02	48.75	0.75	0.86
6	A"	996	957	0.14	2.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.111	0.000
Cl2	-0.000	-0.582	0.000
H3	0.000	1.613	0.952
H4	0.000	1.613	-0.952

	C1	Cl2	H3	H4
C1		1.6927	1.0769	1.0769
Cl2	1.6927		2.3930	2.3930
H3	1.0769	2.3930		1.9049
H4	1.0769	2.3930	1.9049

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	3184	3060	6.98	112.58	0.11	0.19
2	A₁	1410	1355	8.52
3	A₁	861	828	33.54
4	B₁	213	205	70.27
5	B₂	3335	3206	0.02
6	B₂	996	958	0.14

Atom	y (Å)	z (Å)
C1	0.000	-1.111
Cl2	0.000	0.582
H3	0.953	-1.613
H4	-0.953	-1.613

	C1	Cl2	H3	H4
C1		1.6929	1.0771	1.0771
Cl2	1.6929		2.3932	2.3932
H3	1.0771	2.3932		1.9053
H4	1.0771	2.3932	1.9053

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.821		Br2	C1	H4	117.821
H3	C1	H4	124.358

Number	Element	Mulliken
1	C	-0.215
2	Cl	-0.056
3	H	0.135
4	H	0.135

	x	y	z	Total
	0.001	1.100	0.000	1.100
CHELPG
AIM
ESP

<r²>	31.832
(<r²>)^1/2	5.642

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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