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

	hartrees
Energy at 0K	-53.664480
Energy at 298.15K
HF Energy	-53.664480
Nuclear repulsion energy	21.654016

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'	3361	3024	14.93	128.17	0.12	0.22
2	A'	1500	1350	26.62	2.02	0.75	0.85
3	A'	762	685	49.51	26.16	0.35	0.51
4	A'	388	349	80.34	1.48	0.09	0.16
5	A"	3542	3187	4.59	38.06	0.75	0.86
6	A"	1057	951	0.01	7.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.180	0.000
Cl2	-0.013	-0.610	0.000
H3	0.147	1.645	0.949
H4	0.147	1.645	-0.949

	C1	Cl2	H3	H4
C1		1.7907	1.0687	1.0687
Cl2	1.7907		2.4520	2.4520
H3	1.0687	2.4520		1.8983
H4	1.0687	2.4520	1.8983

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

using model chemistry: HF/LANL2DZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-53.664356
Energy at 298.15K
HF Energy	-53.664356
Nuclear repulsion energy	21.674756

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	3366	3029	13.39	127.68	0.13	0.23
2	A₁	1494	1344	28.45
3	A₁	765	688	47.06
4	B₁	294i	265i	110.60
5	B₂	3555	3199	2.89
6	B₂	1048	943	0.03

Atom	y (Å)	z (Å)
C1	0.000	-1.177
Cl2	0.000	0.610
H3	0.955	-1.654
H4	-0.955	-1.654

	C1	Cl2	H3	H4
C1		1.7872	1.0678	1.0678
Cl2	1.7872		2.4577	2.4577
H3	1.0678	2.4577		1.9103
H4	1.0678	2.4577	1.9103

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.768		Br2	C1	H4	115.768
H3	C1	H4	125.281

Number	Element	Mulliken
1	C	-0.342
2	Cl	-0.110
3	H	0.226
4	H	0.226

	x	y	z	Total
	0.345	2.241	0.000	2.268
CHELPG
AIM
ESP

	x	y	z
x	0.822	0.077	0.000
y	0.077	3.921	0.000
z	0.000	0.000	1.555

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

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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