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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	-953.368962
Energy at 298.15K
HF Energy	-952.979527
Nuclear repulsion energy	124.796219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3320	0.16
2	A₁	734	734	12.08
3	A₁	315	315	0.63
4	B₁	365i	365i	63.76
5	B₂	1310	1310	45.98
6	B₂	901	901	128.69

Atom	y (Å)	z (Å)
C1	0.000	0.683
H2	0.000	1.759
Cl3	1.486	-0.172
Cl4	-1.486	-0.172

	C1	H2	Cl3	Cl4
C1		1.0764	1.7139	1.7139
H2	1.0764		2.4364	2.4364
Cl3	1.7139	2.4364		2.9710
Cl4	1.7139	2.4364	2.9710

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

using model chemistry: MP3=FULL/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	-953.369635
Energy at 298.15K	-953.370412
HF Energy	-952.979964
Nuclear repulsion energy	124.544859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3282	1.11
2	A'	745	745	19.66
3	A'	471	471	28.15
4	A'	310	310	0.84
5	A"	1316	1316	38.76
6	A"	869	869	145.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.704	0.000
H2	-0.448	1.681	0.000
Cl3	0.011	-0.174	1.484
Cl4	0.011	-0.174	-1.484

	C1	H2	Cl3	Cl4
C1		1.0795	1.7239	1.7239
H2	1.0795		2.4192	2.4192
Cl3	1.7239	2.4192		2.9670
Cl4	1.7239	2.4192	2.9670

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.915		Cl3	C1	Cl4	120.170
Cl4	C1	H2	119.915

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.448		Cl3	C1	Cl4	118.763
Cl4	C1	H2	117.448

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

using model chemistry: MP3=FULL/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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