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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	-954.522796
Energy at 298.15K
HF Energy	-954.522796
Nuclear repulsion energy	125.350515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3156	0.27
2	A₁	736	707	10.01
3	A₁	315	302	0.33
4	B₁	184i	176i	81.81
5	B₂	1269	1218	36.16
6	B₂	895	859	161.58

Atom	y (Å)	z (Å)
C1	0.000	0.674
H2	0.000	1.752
Cl3	1.480	-0.170
Cl4	-1.480	-0.170

	C1	H2	Cl3	Cl4
C1		1.0780	1.7044	1.7044
H2	1.0780		2.4265	2.4265
Cl3	1.7044	2.4265		2.9608
Cl4	1.7044	2.4265	2.9608

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

using model chemistry: B3PW91/3-21G*

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	-954.522868
Energy at 298.15K	-954.523418
HF Energy	-954.522868
Nuclear repulsion energy	125.236670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3140	0.56
2	A'	739	709	13.02
3	A'	318	305	4.80
4	A'	252	242	60.64
5	A"	1273	1222	33.28
6	A"	882	846	169.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.683	0.000
H2	-0.290	1.720	0.000
Cl3	0.007	-0.171	1.480
Cl4	0.007	-0.171	-1.480

	C1	H2	Cl3	Cl4
C1		1.0794	1.7085	1.7085
H2	1.0794		2.4200	2.4200
Cl3	1.7085	2.4200		2.9595
Cl4	1.7085	2.4200	2.9595

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.705		Cl3	C1	Cl4	120.590
Cl4	C1	H2	119.705

Number	Element	Mulliken
1	C	-0.464
2	H	0.295
3	Cl	0.084
4	Cl	0.084

	x	y	z	Total
	0.000	0.000	0.996	0.996
CHELPG
AIM
ESP

<r²>	100.434
(<r²>)^1/2	10.022

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

using model chemistry: B3PW91/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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