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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	-953.316769
Energy at 298.15K
HF Energy	-952.979565
Nuclear repulsion energy	125.058072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3331	3169	0.38
2	A₁	743	707	12.60
3	A₁	319	304	0.57
4	B₁	393i	374i	67.54
5	B₂	1322	1257	45.88
6	B₂	909	864	148.17

Atom	y (Å)	z (Å)
C1	0.000	0.680
H2	0.000	1.755
Cl3	1.483	-0.172
Cl4	-1.483	-0.172

	C1	H2	Cl3	Cl4
C1		1.0758	1.7097	1.7097
H2	1.0758		2.4314	2.4314
Cl3	1.7097	2.4314		2.9657
Cl4	1.7097	2.4314	2.9657

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

using model chemistry: MP2/3-21G*

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	-953.317634
Energy at 298.15K	-953.318443
HF Energy	-952.979981
Nuclear repulsion energy	124.753562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3131	1.23
2	A'	756	720	21.75
3	A'	499	475	27.11
4	A'	314	299	0.66
5	A"	1327	1262	38.19
6	A"	871	829	168.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.704	0.000
H2	-0.468	1.671	0.000
Cl3	0.012	-0.173	1.481
Cl4	0.012	-0.173	-1.481

	C1	H2	Cl3	Cl4
C1		1.0791	1.7212	1.7212
H2	1.0791		2.4131	2.4131
Cl3	1.7212	2.4131		2.9618
Cl4	1.7212	2.4131	2.9618

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.853		Cl3	C1	Cl4	120.294
Cl4	C1	H2	119.853

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.164		Cl3	C1	Cl4	118.726
Cl4	C1	H2	117.164

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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