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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	-957.949782
Energy at 298.15K
HF Energy	-957.412536
Nuclear repulsion energy	125.695403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3321	3321	0.05
2	A₁	777	777	9.35
3	A₁	325	325	0.25
4	B₁	410i	410i	59.23
5	B₂	1305	1305	52.83
6	B₂	966	966	141.98

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.747
Cl3	1.477	-0.170
Cl4	-1.477	-0.170

	C1	H2	Cl3	Cl4
C1		1.0762	1.6992	1.6992
H2	1.0762		2.4196	2.4196
Cl3	1.6992	2.4196		2.9536
Cl4	1.6992	2.4196	2.9536

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

using model chemistry: MP3=FULL/6-311G*

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	-957.950764
Energy at 298.15K	-957.951628
HF Energy	-957.414310
Nuclear repulsion energy	125.541539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3279	2.31
2	A'	783	783	15.13
3	A'	527	527	27.84
4	A'	320	320	0.52
5	A"	1314	1314	45.66
6	A"	936	936	165.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.694	0.000
H2	-0.483	1.653	0.000
Cl3	0.012	-0.171	1.473
Cl4	0.012	-0.171	-1.473

	C1	H2	Cl3	Cl4
C1		1.0797	1.7084	1.7084
H2	1.0797		2.3966	2.3966
Cl3	1.7084	2.3966		2.9464
Cl4	1.7084	2.3966	2.9464

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.647		Cl3	C1	Cl4	120.705
Cl4	C1	H2	119.647

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.737		Cl3	C1	Cl4	119.160
Cl4	C1	H2	116.737

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

using model chemistry: MP3=FULL/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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