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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	-498.751728
Energy at 298.15K
HF Energy	-498.492976
Nuclear repulsion energy	45.262040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3009	9.76
2	A'	1478	1373	12.25
3	A'	868	806	38.09
4	A'	282	262	80.35
5	A"	3390	3150	0.57
6	A"	1049	974	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.122	0.000
Cl2	-0.009	-0.586	0.000
H3	0.109	1.617	0.949
H4	0.109	1.617	-0.949

	C1	Cl2	H3	H4
C1		1.7084	1.0767	1.0767
Cl2	1.7084		2.4017	2.4017
H3	1.0767	2.4017		1.8979
H4	1.0767	2.4017	1.8979

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

using model chemistry: CID/6-311G*

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	-498.751698
Energy at 298.15K
HF Energy	-498.492790
Nuclear repulsion energy	45.284893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3015	8.64
2	A₁	1476	1371	12.57
3	A₁	870	808	36.87
4	B₁	203i	188i	91.02
5	B₂	3400	3159	0.28
6	B₂	1043	969	0.66

Atom	y (Å)	z (Å)
C1	0.000	-1.121
Cl2	0.000	0.586
H3	0.952	-1.622
H4	-0.952	-1.622

	C1	Cl2	H3	H4
C1		1.7068	1.0759	1.0759
Cl2	1.7068		2.4049	2.4049
H3	1.0759	2.4049		1.9034
H4	1.0759	2.4049	1.9034

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.352		Br2	C1	H4	117.352
H3	C1	H4	123.618

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.800		Br2	C1	H4	117.800
H3	C1	H4	124.400

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

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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