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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	-499.461489
Energy at 298.15K
HF Energy	-499.461489
Nuclear repulsion energy	45.478966

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'	3188	3188	6.58	116.47	0.07	0.13
2	A'	1417	1417	8.90	1.09	0.68	0.81
3	A'	849	849	33.50	7.42	0.08	0.14
4	A'	199	199	69.82	0.59	0.75	0.86
5	A"	3339	3339	0.16	44.66	0.75	0.86
6	A"	999	999	0.04	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.115	0.000
Cl2	0.000	-0.583	0.000
H3	-0.000	1.615	0.952
H4	-0.000	1.615	-0.952

	C1	Cl2	H3	H4
C1		1.6980	1.0757	1.0757
Cl2	1.6980		2.3958	2.3958
H3	1.0757	2.3958		1.9044
H4	1.0757	2.3958	1.9044

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

using model chemistry: wB97X-D/daug-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	3188	3188	6.61	116.59	0.07	0.13
2	A₁	1418	1418	8.92
3	A₁	850	850	33.43
4	B₁	204	204	69.77
5	B₂	3337	3337	0.15
6	B₂	999	999	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.114
Cl2	0.000	0.583
H3	0.952	-1.616
H4	-0.952	-1.616

	C1	Cl2	H3	H4
C1		1.6976	1.0758	1.0758
Cl2	1.6976		2.3961	2.3961
H3	1.0758	2.3961		1.9036
H4	1.0758	2.3961	1.9036

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.727		Br2	C1	H4	117.727
H3	C1	H4	124.545

Number	Element	Mulliken
1	C	-1.099
2	Cl	-0.281
3	H	0.690
4	H	0.690

	x	y	z	Total
	-0.000	1.127	0.000	1.127
CHELPG
AIM
ESP

<r²>	31.971
(<r²>)^1/2	5.654

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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