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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	-957.803203
Energy at 298.15K
HF Energy	-957.402285
Nuclear repulsion energy	125.442643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3330	3165	0.21
2	A₁	779	740	11.51
3	A₁	317	301	0.42
4	B₁	483i	459i	50.67
5	B₂	1257	1194	60.75
6	B₂	968	920	144.34

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.762
Cl3	1.478	-0.171
Cl4	-1.478	-0.171

	C1	H2	Cl3	Cl4
C1		1.0868	1.7029	1.7029
H2	1.0868		2.4330	2.4330
Cl3	1.7029	2.4330		2.9561
Cl4	1.7029	2.4330	2.9561

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

using model chemistry: MP2=FULL/cc-pVDZ

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	-957.804937
Energy at 298.15K	-957.805834
HF Energy	-957.404311
Nuclear repulsion energy	125.212558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3107	2.59
2	A'	787	748	19.03
3	A'	590	561	17.68
4	A'	312	296	0.35
5	A"	1260	1197	46.75
6	A"	926	880	175.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	0.705	0.000
H2	-0.546	1.643	0.000
Cl3	0.014	-0.173	1.474
Cl4	0.014	-0.173	-1.474

	C1	H2	Cl3	Cl4
C1		1.0919	1.7153	1.7153
H2	1.0919		2.4042	2.4042
Cl3	1.7153	2.4042		2.9474
Cl4	1.7153	2.4042	2.9474

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.781		Cl3	C1	Cl4	120.439
Cl4	C1	H2	119.781

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.064		Cl3	C1	Cl4	118.436
Cl4	C1	H2	116.064

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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