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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	-498.554435
Energy at 298.15K
HF Energy	-498.421439
Nuclear repulsion energy	43.334433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3229	4.55
2	A'	1455	1455	21.76
3	A'	751	751	33.20
4	A'	334	334	82.11
5	A"	3395	3395	0.97
6	A"	1005	1005	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	1.188	0.000
Cl2	-0.011	-0.615	0.000
H3	0.130	1.668	0.959
H4	0.130	1.668	-0.959

	C1	Cl2	H3	H4
C1		1.8031	1.0816	1.0816
Cl2	1.8031		2.4805	2.4805
H3	1.0816	2.4805		1.9177
H4	1.0816	2.4805	1.9177

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

using model chemistry: MP3=FULL/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	-498.554372
Energy at 298.15K
HF Energy	-498.421367
Nuclear repulsion energy	43.376589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3238	3.51
2	A₁	1454	1454	23.09
3	A₁	754	754	31.42
4	B₁	242i	242i	102.12
5	B₂	3408	3408	0.45
6	B₂	998	998	0.25

Atom	y (Å)	z (Å)
C1	0.000	-1.185
Cl2	0.000	0.615
H3	0.963	-1.676
H4	-0.963	-1.676

	C1	Cl2	H3	H4
C1		1.8001	1.0807	1.0807
Cl2	1.8001		2.4852	2.4852
H3	1.0807	2.4852		1.9253
H4	1.0807	2.4852	1.9253

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.355		Br2	C1	H4	116.355
H3	C1	H4	124.868

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.028		Br2	C1	H4	117.028
H3	C1	H4	125.944

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

using model chemistry: MP3=FULL/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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