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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	-957.818921
Energy at 298.15K
HF Energy	-957.402311
Nuclear repulsion energy	124.905684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3327	3154	0.12
2	A₁	767	727	11.51
3	A₁	313	297	0.51
4	B₁	462i	438i	47.18
5	B₂	1258	1192	62.33
6	B₂	959	909	127.70

Atom	y (Å)	z (Å)
C1	0.000	0.678
H2	0.000	1.765
Cl3	1.485	-0.171
Cl4	-1.485	-0.171

	C1	H2	Cl3	Cl4
C1		1.0876	1.7104	1.7104
H2	1.0876		2.4403	2.4403
Cl3	1.7104	2.4403		2.9696
Cl4	1.7104	2.4403	2.9696

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

using model chemistry: MP3/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	-957.820467
Energy at 298.15K	-957.821345
HF Energy	-957.404309
Nuclear repulsion energy	124.728193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3102	2.27
2	A'	775	735	18.18
3	A'	575	545	17.12
4	A'	308	292	0.43
5	A"	1260	1195	48.63
6	A"	921	873	155.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.707	0.000
H2	-0.536	1.651	0.000
Cl3	0.013	-0.173	1.480
Cl4	0.013	-0.173	-1.480

	C1	H2	Cl3	Cl4
C1		1.0921	1.7220	1.7220
H2	1.0921		2.4125	2.4125
Cl3	1.7220	2.4125		2.9597
Cl4	1.7220	2.4125	2.9597

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.764		Cl3	C1	Cl4	120.473
Cl4	C1	H2	119.764

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.231		Cl3	C1	Cl4	118.494
Cl4	C1	H2	116.231

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

using model chemistry: MP3/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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