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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	-498.461076
Energy at 298.15K	-498.462276
HF Energy	-498.461076
Nuclear repulsion energy	45.148159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3013	13.70
2	A'	1548	1391	25.85
3	A'	872	783	45.19
4	A'	498	447	50.49
5	A"	3500	3145	1.28
6	A"	1094	983	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	1.130	0.000
Cl2	-0.016	-0.588	0.000
H3	0.179	1.608	0.938
H4	0.179	1.608	-0.938

	C1	Cl2	H3	H4
C1		1.7178	1.0703	1.0703
Cl2	1.7178		2.3955	2.3955
H3	1.0703	2.3955		1.8753
H4	1.0703	2.3955	1.8753

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

using model chemistry: HF/6-31G*

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	-498.460806
Energy at 298.15K
HF Energy	-498.460806
Nuclear repulsion energy	45.210081

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	3024	9.51	103.60	0.13	0.23
2	A₁	1542	1386	28.18
3	A₁	878	789	40.81
4	B₁	369i	332i	75.63
5	B₂	3522	3165	0.21
6	B₂	1078	969	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.125
Cl2	0.000	0.588
H3	0.946	-1.623
H4	-0.946	-1.623

	C1	Cl2	H3	H4
C1		1.7132	1.0687	1.0687
Cl2	1.7132		2.4048	2.4048
H3	1.0687	2.4048		1.8912
H4	1.0687	2.4048	1.8912

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.530		Br2	C1	H4	116.530
H3	C1	H4	122.348

Number	Element	Mulliken
1	C	-0.393
2	Cl	-0.044
3	H	0.219
4	H	0.219

	x	y	z	Total
	0.341	1.606	0.000	1.642
CHELPG
AIM
ESP

	x	y	z
x	1.500	0.110	0.000
y	0.110	3.911	0.000
z	0.000	0.000	2.279

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

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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