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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₁
1	2	no	CS	²A^'

	hartrees
Energy at 0K	-958.833285
Energy at 298.15K
HF Energy	-958.631461
Nuclear repulsion energy	126.037211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3162	0.88
2	A₁	756	725	6.12
3	A₁	310	298	0.33
4	B₁	365i	350i	35.19
5	B₂	1240	1190	50.23
6	B₂	921	884	141.56

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.742
Cl3	1.472	-0.170
Cl4	-1.472	-0.170

	C1	H2	Cl3	Cl4
C1		1.0709	1.6954	1.6954
H2	1.0709		2.4129	2.4129
Cl3	1.6954	2.4129		2.9443
Cl4	1.6954	2.4129	2.9443

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	-958.834014
Energy at 298.15K
HF Energy	-958.632316
Nuclear repulsion energy	125.850366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3125	0.52
2	A'	763	732	10.72
3	A'	478	458	21.49
4	A'	304	292	0.52
5	A"	1246	1195	40.99
6	A"	891	855	164.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.694	0.000
H2	-0.466	1.656	0.000
Cl3	0.012	-0.171	1.469
Cl4	0.012	-0.171	-1.469

	C1	H2	Cl3	Cl4
C1		1.0741	1.7048	1.7048
H2	1.0741		2.3926	2.3926
Cl3	1.7048	2.3926		2.9381
Cl4	1.7048	2.3926	2.9381

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.735		Cl3	C1	Cl4	120.530
Cl4	C1	H2	119.735

Number	Element	Mulliken
1	C	-0.334
2	H	0.376
3	Cl	-0.021
4	Cl	-0.021

	x	y	z	Total
	0.000	0.000	0.909	0.909
CHELPG
AIM
ESP

<r²>	99.711
(<r²>)^1/2	9.986

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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