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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	-957.764188
Energy at 298.15K
HF Energy	-957.360092
Nuclear repulsion energy	126.209400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3376	3171	0.33
2	A₁	791	743	9.23
3	A₁	327	307	0.32
4	B₁	442i	415i	56.51
5	B₂	1318	1238	61.32
6	B₂	978	919	154.04

Atom	y (Å)	z (Å)
C1	0.000	0.667
H2	0.000	1.740
Cl3	1.471	-0.169
Cl4	-1.471	-0.169

	C1	H2	Cl3	Cl4
C1		1.0727	1.6921	1.6921
H2	1.0727		2.4100	2.4100
Cl3	1.6921	2.4100		2.9418
Cl4	1.6921	2.4100	2.9418

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

using model chemistry: MP2=FULL/6-31+G**

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	-957.765368
Energy at 298.15K	-957.766261
HF Energy	-957.361531
Nuclear repulsion energy	126.017975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3124	1.41
2	A'	798	749	15.55
3	A'	558	524	21.97
4	A'	320	301	0.38
5	A"	1322	1241	53.58
6	A"	944	886	180.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.692	0.000
H2	-0.494	1.642	0.000
Cl3	0.012	-0.170	1.467
Cl4	0.012	-0.170	-1.467

	C1	H2	Cl3	Cl4
C1		1.0767	1.7021	1.7021
H2	1.0767		2.3866	2.3866
Cl3	1.7021	2.3866		2.9349
Cl4	1.7021	2.3866	2.9349

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.624		Cl3	C1	Cl4	120.752
Cl4	C1	H2	119.624

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.569		Cl3	C1	Cl4	119.112
Cl4	C1	H2	116.569

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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