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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	-498.818194
Energy at 298.15K
HF Energy	-498.471904
Nuclear repulsion energy	45.276892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3055	5.41
2	A'	1437	1361	12.89
3	A'	857	812	31.10
4	A'	281	267	59.17
5	A"	3376	3198	0.11
6	A"	1012	959	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.121	0.000
Cl2	-0.010	-0.586	0.000
H3	0.112	1.616	0.950
H4	0.112	1.616	-0.950

	C1	Cl2	H3	H4
C1		1.7074	1.0779	1.0779
Cl2	1.7074		2.4011	2.4011
H3	1.0779	2.4011		1.9001
H4	1.0779	2.4011	1.9001

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

using model chemistry: QCISD/6-31G(2df,p)

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	-498.818162
Energy at 298.15K
HF Energy	-498.471738
Nuclear repulsion energy	45.304518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3063	4.36
2	A₁	1435	1359	13.24
3	A₁	859	814	29.86
4	B₁	205i	194i	66.43
5	B₂	3387	3209	0.33
6	B₂	1007	954	0.02

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.586
H3	0.953	-1.622
H4	-0.953	-1.622

	C1	Cl2	H3	H4
C1		1.7055	1.0770	1.0770
Cl2	1.7055		2.4043	2.4043
H3	1.0770	2.4043		1.9058
H4	1.0770	2.4043	1.9058

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.300		Br2	C1	H4	117.300
H3	C1	H4	123.622

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.777		Br2	C1	H4	117.777
H3	C1	H4	124.447

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

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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