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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	-499.498854
Energy at 298.15K	-499.499594
HF Energy	-499.498854
Nuclear repulsion energy	45.313526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3061	7.88
2	A'	1415	1370	11.37
3	A'	836	809	35.60
4	A'	129	125	68.12
5	A"	3314	3209	0.09
6	A"	994	962	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	1.126	0.000
Cl2	-0.011	-0.587	0.000
H3	0.129	1.613	0.953
H4	0.129	1.613	-0.953

	C1	Cl2	H3	H4
C1		1.7132	1.0792	1.0792
Cl2	1.7132		2.4017	2.4017
H3	1.0792	2.4017		1.9058
H4	1.0792	2.4017	1.9058

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

using model chemistry: TPSSh/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-499.498840
Energy at 298.15K
HF Energy	-499.498840
Nuclear repulsion energy	45.314453

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	3161	3061	7.71	115.26	0.11	0.20
2	A₁	1414	1369	11.43
3	A₁	834	807	35.46
4	B₁	49i	48i	69.39
5	B₂	3315	3210	0.06
6	B₂	991	960	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.955	-1.619
H4	-0.955	-1.619

	C1	Cl2	H3	H4
C1		1.7051	1.0777	1.0777
Cl2	1.7051		2.4026	2.4026
H3	1.0777	2.4026		1.9097
H4	1.0777	2.4026	1.9097

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.819		Br2	C1	H4	116.819
H3	C1	H4	124.003

Number	Element	Mulliken
1	C	-0.176
2	Cl	-0.071
3	H	0.123
4	H	0.123

	x	y	z	Total
	0.090	1.132	0.000	1.135
CHELPG
AIM
ESP

	x	y	z
x	2.434	0.015	0.000
y	0.015	4.868	0.000
z	0.000	0.000	2.891

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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