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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₁
1	2	yes	CS	²A^'

	hartrees
Energy at 0K	-953.341985
Energy at 298.15K
HF Energy	-952.979568
Nuclear repulsion energy	125.086314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3332	3159	0.39
2	A₁	743	704	12.54
3	A₁	319	302	0.57
4	B₁	390i	370i	67.70
5	B₂	1320	1252	45.79
6	B₂	908	861	148.02

Atom	y (Å)	z (Å)
C1	0.000	0.680
H2	0.000	1.755
Cl3	1.482	-0.172
Cl4	-1.482	-0.172

	C1	H2	Cl3	Cl4
C1		1.0756	1.7095	1.7095
H2	1.0756		2.4313	2.4313
Cl3	1.7095	2.4313		2.9647
Cl4	1.7095	2.4313	2.9647

All results from a given calculation for CHCl₂ (dichloromethyl radical)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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	-953.342830
Energy at 298.15K	-953.343636
HF Energy	-952.979989
Nuclear repulsion energy	124.780891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3121	1.20
2	A'	756	717	21.61
3	A'	496	470	27.50
4	A'	314	298	0.66
5	A"	1326	1257	38.20
6	A"	871	825	168.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.704	0.000
H2	-0.466	1.672	0.000
Cl3	0.012	-0.173	1.480
Cl4	0.012	-0.173	-1.480

	C1	H2	Cl3	Cl4
C1		1.0790	1.7208	1.7208
H2	1.0790		2.4132	2.4132
Cl3	1.7208	2.4132		2.9609
Cl4	1.7208	2.4132	2.9609

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.874		Cl3	C1	Cl4	120.252
Cl4	C1	H2	119.874

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.207		Cl3	C1	Cl4	118.702
Cl4	C1	H2	117.207

All results from a given calculation for CHCl2 (dichloromethyl radical)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for CHCl₂ (dichloromethyl radical)