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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	-496.765041
Energy at 298.15K
HF Energy	-496.724156
Nuclear repulsion energy	43.169638

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'	3223	3223	3.16	92.58	0.12	0.22
2	A'	1429	1429	20.58	3.25	0.71	0.83
3	A'	707	707	43.51	11.83	0.38	0.55
4	A'	386	386	89.31	2.92	0.08	0.15
5	A"	3395	3395	0.01	42.65	0.75	0.86
6	A"	980	980	0.13	9.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	1.199	0.000
Cl2	-0.014	-0.618	0.000
H3	0.165	1.655	0.958
H4	0.165	1.655	-0.958

	C1	Cl2	H3	H4
C1		1.8164	1.0760	1.0760
Cl2	1.8164		2.4729	2.4729
H3	1.0760	2.4729		1.9154
H4	1.0760	2.4729	1.9154

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

using model chemistry: B2PLYP/3-21G

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	-496.764901
Energy at 298.15K
HF Energy	-496.724036
Nuclear repulsion energy	43.247669

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	3236	3236	1.65	90.09	0.13	0.22
2	A₁	1423	1423	23.42
3	A₁	708	708	39.56
4	B₁	283i	283i	123.54
5	B₂	3416	3416	0.19
6	B₂	966	966	0.22

Atom	y (Å)	z (Å)
C1	0.000	-1.193
Cl2	0.000	0.617
H3	0.964	-1.668
H4	-0.964	-1.668

	C1	Cl2	H3	H4
C1		1.8108	1.0745	1.0745
Cl2	1.8108		2.4800	2.4800
H3	1.0745	2.4800		1.9283
H4	1.0745	2.4800	1.9283

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.100		Br2	C1	H4	115.100
H3	C1	H4	125.757

Number	Element	Mulliken
1	C	-0.515
2	Cl	0.023
3	H	0.246
4	H	0.246

	x	y	z	Total
	0.401	1.704	0.000	1.750
CHELPG
AIM
ESP

	x	y	z
x	0.974	0.094	0.000
y	0.094	4.306	0.002
z	0.000	0.002	1.855

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

using model chemistry: B2PLYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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