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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	-958.047686
Energy at 298.15K
HF Energy	-957.447627
Nuclear repulsion energy	126.889336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3348	3179	0.56
2	A₁	785	745	8.46
3	A₁	319	303	0.35
4	B₁	394i	374i	42.60
5	B₂	1275	1210	54.72
6	B₂	968	919	142.00

Atom	y (Å)	z (Å)
C1	0.000	0.669
H2	0.000	1.735
Cl3	1.461	-0.169
Cl4	-1.461	-0.169

	C1	H2	Cl3	Cl4
C1		1.0664	1.6844	1.6844
H2	1.0664		2.4001	2.4001
Cl3	1.6844	2.4001		2.9227
Cl4	1.6844	2.4001	2.9227

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

using model chemistry: MP2=FULL/cc-pVTZ

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	-958.048534
Energy at 298.15K	-958.049384
HF Energy	-957.449237
Nuclear repulsion energy	126.677138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3133	0.88
2	A'	791	751	13.83
3	A'	507	482	22.50
4	A'	313	297	0.51
5	A"	1275	1211	44.93
6	A"	936	889	163.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.692	0.000
H2	-0.467	1.649	0.000
Cl3	0.012	-0.171	1.458
Cl4	0.012	-0.171	-1.458

	C1	H2	Cl3	Cl4
C1		1.0701	1.6942	1.6942
H2	1.0701		2.3803	2.3803
Cl3	1.6942	2.3803		2.9168
Cl4	1.6942	2.3803	2.9168

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.818		Cl3	C1	Cl4	120.365
Cl4	C1	H2	119.818

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.079		Cl3	C1	Cl4	118.817
Cl4	C1	H2	117.079

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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