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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	-499.199962
Energy at 298.15K
HF Energy	-499.199962
Nuclear repulsion energy	44.978168

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'	3097	3079	4.80	120.79	0.12	0.22
2	A'	1332	1325	8.53	3.45	0.62	0.76
3	A'	838	833	34.22	8.27	0.29	0.45
4	A'	119	118	72.99	0.49	0.42	0.59
5	A"	3257	3238	0.00	56.53	0.75	0.86
6	A"	950	944	0.23	4.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.125	0.000
Cl2	-0.004	-0.589	0.000
H3	0.049	1.632	0.971
H4	0.049	1.632	-0.971

	C1	Cl2	H3	H4
C1		1.7139	1.0966	1.0966
Cl2	1.7139		2.4243	2.4243
H3	1.0966	2.4243		1.9420
H4	1.0966	2.4243	1.9420

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	3098	3081	4.61	120.49	0.12	0.22
2	A₁	1332	1325	8.54
3	A₁	838	833	34.04
4	B₁	46i	46i	74.25
5	B₂	3259	3240	0.00
6	B₂	949	944	0.24

Atom	y (Å)	z (Å)
C1	0.000	-1.125
Cl2	0.000	0.589
H3	0.972	-1.633
H4	-0.972	-1.633

	C1	Cl2	H3	H4
C1		1.7135	1.0965	1.0965
Cl2	1.7135		2.4250	2.4250
H3	1.0965	2.4250		1.9430
H4	1.0965	2.4250	1.9430

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.530		Br2	C1	H4	117.530
H3	C1	H4	124.614

Number	Element	Mulliken
1	C	-0.144
2	Cl	-0.034
3	H	0.089
4	H	0.089

	x	y	z	Total
	0.093	0.941	0.000	0.945
CHELPG
AIM
ESP

	x	y	z
x	1.658	0.025	0.000
y	0.025	4.523	0.000
z	0.000	0.000	2.404

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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