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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	-499.434357
Energy at 298.15K
HF Energy	-499.434357
Nuclear repulsion energy	45.145018

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'	3186	3050	7.04	114.92	0.07	0.13
2	A'	1403	1343	9.78	0.68	0.67	0.80
3	A'	849	813	36.15	8.22	0.11	0.20
4	A'	178	170	72.09	0.49	0.75	0.86
5	A"	3352	3208	0.18	43.94	0.75	0.86
6	A"	991	948	0.04	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.123	0.000
Cl2	-0.000	-0.587	0.000
H3	0.000	1.623	0.963
H4	0.000	1.623	-0.963

	C1	Cl2	H3	H4
C1		1.7104	1.0854	1.0854
Cl2	1.7104		2.4111	2.4111
H3	1.0854	2.4111		1.9269
H4	1.0854	2.4111	1.9269

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

using model chemistry: wB97X-D/aug-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	3185	3049	7.04	114.99	0.07	0.13
2	A₁	1403	1344	9.80
3	A₁	849	813	36.12
4	B₁	180	173	72.06
5	B₂	3351	3208	0.17
6	B₂	991	948	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.123
Cl2	0.000	0.587
H3	0.963	-1.623
H4	-0.963	-1.623

	C1	Cl2	H3	H4
C1		1.7104	1.0855	1.0855
Cl2	1.7104		2.4115	2.4115
H3	1.0855	2.4115		1.9266
H4	1.0855	2.4115	1.9266

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.423		Br2	C1	H4	117.423
H3	C1	H4	125.154

Number	Element	Mulliken
1	C	0.218
2	Cl	0.004
3	H	-0.111
4	H	-0.111

	x	y	z	Total
	0.000	1.196	0.000	1.196
CHELPG
AIM
ESP

<r²>	32.305
(<r²>)^1/2	5.684

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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