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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	-959.040891
Energy at 298.15K
HF Energy	-959.040891
Nuclear repulsion energy	125.813484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3148	0.20
2	A₁	772	734	10.72
3	A₁	319	303	0.43
4	B₁	327i	311i	57.32
5	B₂	1266	1205	54.79
6	B₂	950	904	157.36

Atom	y (Å)	z (Å)
C1	0.000	0.668
H2	0.000	1.746
Cl3	1.476	-0.169
Cl4	-1.476	-0.169

	C1	H2	Cl3	Cl4
C1		1.0781	1.6968	1.6968
H2	1.0781		2.4180	2.4180
Cl3	1.6968	2.4180		2.9519
Cl4	1.6968	2.4180	2.9519

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

using model chemistry: mPW1PW91/6-31G**

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	-959.041398
Energy at 298.15K	-959.042172
HF Energy	-959.041398
Nuclear repulsion energy	125.688148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3117	1.37
2	A'	776	739	15.34
3	A'	442	420	33.21
4	A'	311	296	1.40
5	A"	1270	1209	47.13
6	A"	925	880	178.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.687	0.000
H2	-0.436	1.671	0.000
Cl3	0.011	-0.170	1.473
Cl4	0.011	-0.170	-1.473

	C1	H2	Cl3	Cl4
C1		1.0808	1.7042	1.7042
H2	1.0808		2.3997	2.3997
Cl3	1.7042	2.3997		2.9461
Cl4	1.7042	2.3997	2.9461

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.562		Cl3	C1	Cl4	120.877
Cl4	C1	H2	119.562

Number	Element	Mulliken
1	C	-0.357
2	H	0.220
3	Cl	0.069
4	Cl	0.069

	x	y	z	Total
	0.000	0.000	1.017	1.017
CHELPG
AIM
ESP

<r²>	99.732
(<r²>)^1/2	9.987

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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