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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	-493.082324
Energy at 298.15K
HF Energy	-493.082324
Nuclear repulsion energy	43.963977

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'	3607	2945	2.66	39.06	0.14	0.25
2	A'	1631	1331	32.30	8.86	0.75	0.86
3	A'	960	784	34.15	13.03	0.33	0.50
4	A'	736	601	9.84	1.34	0.43	0.61
5	A"	3804	3106	2.20	24.64	0.75	0.86
6	A"	1126	919	4.29	6.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.168	0.000
Cl2	-0.023	-0.604	0.000
H3	0.265	1.629	0.940
H4	0.265	1.629	-0.940

	C1	Cl2	H3	H4
C1		1.7718	1.0864	1.0864
Cl2	1.7718		2.4402	2.4402
H3	1.0864	2.4402		1.8804
H4	1.0864	2.4402	1.8804

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

using model chemistry: HF/STO-3G

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	-493.080910
Energy at 298.15K
HF Energy	-493.080910
Nuclear repulsion energy	44.029039

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	3621	2957	3.62	37.41	0.14	0.25
2	A₁	1606	1311	43.68
3	A₁	965	788	29.03
4	B₁	574i	469i	30.43
5	B₂	3835	3132	5.69
6	B₂	1084	885	4.47

Atom	y (Å)	z (Å)
C1	0.000	-1.160
Cl2	0.000	0.605
H3	0.957	-1.666
H4	-0.957	-1.666

	C1	Cl2	H3	H4
C1		1.7647	1.0828	1.0828
Cl2	1.7647		2.4643	2.4643
H3	1.0828	2.4643		1.9145
H4	1.0828	2.4643	1.9145

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.138		Br2	C1	H4	115.138
H3	C1	H4	119.870

Number	Element	Mulliken
1	C	-0.041
2	Cl	-0.149
3	H	0.095
4	H	0.095

	x	y	z	Total
	0.319	2.009	0.000	2.034
CHELPG
AIM
ESP

	x	y	z
x	0.348	0.141	0.000
y	0.141	2.217	0.000
z	0.000	0.000	0.869

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

using model chemistry: HF/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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