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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	-498.842329
Energy at 298.15K
HF Energy	-498.471858
Nuclear repulsion energy	45.440252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3051	5.13
2	A'	1443	1359	12.60
3	A'	868	818	31.39
4	A'	250	236	60.29
5	A"	3390	3192	0.16
6	A"	1018	958	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.116	0.000
Cl2	-0.009	-0.584	0.000
H3	0.100	1.614	0.948
H4	0.100	1.614	-0.948

	C1	Cl2	H3	H4
C1		1.7001	1.0759	1.0759
Cl2	1.7001		2.3959	2.3959
H3	1.0759	2.3959		1.8952
H4	1.0759	2.3959	1.8952

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

using model chemistry: CCSD=FULL/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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	hartrees
Energy at 0K	-498.842309
Energy at 298.15K
HF Energy	-498.471704
Nuclear repulsion energy	45.477528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3055	4.33
2	A₁	1443	1359	12.80
3	A₁	872	821	30.34
4	B₁	174i	164i	66.03
5	B₂	3396	3198	0.33
6	B₂	1014	955	0.02

Atom	y (Å)	z (Å)
C1	0.000	-1.114
Cl2	0.000	0.584
H3	0.950	-1.619
H4	-0.950	-1.619

	C1	Cl2	H3	H4
C1		1.6978	1.0755	1.0755
Cl2	1.6978		2.3983	2.3983
H3	1.0755	2.3983		1.8996
H4	1.0755	2.3983	1.8996

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.562		Br2	C1	H4	117.562
H3	C1	H4	123.460

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.974		Br2	C1	H4	117.974
H3	C1	H4	124.053

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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