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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	-959.128886
Energy at 298.15K
HF Energy	-959.128886
Nuclear repulsion energy	125.495703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3150	0.67
2	A₁	740	716	6.21
3	A₁	306	296	0.30
4	B₁	342i	331i	35.03
5	B₂	1225	1186	47.74
6	B₂	894	865	147.90

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.747
Cl3	1.479	-0.170
Cl4	-1.479	-0.170

	C1	H2	Cl3	Cl4
C1		1.0746	1.7022	1.7022
H2	1.0746		2.4211	2.4211
Cl3	1.7022	2.4211		2.9587
Cl4	1.7022	2.4211	2.9587

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

using model chemistry: B3LYP/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	-959.129513
Energy at 298.15K	-959.130264
HF Energy	-959.129513
Nuclear repulsion energy	125.303407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3116	0.44
2	A'	747	722	10.59
3	A'	450	435	22.32
4	A'	300	290	0.62
5	A"	1231	1191	39.08
6	A"	864	835	170.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.694	0.000
H2	-0.457	1.664	0.000
Cl3	0.011	-0.171	1.477
Cl4	0.011	-0.171	-1.477

	C1	H2	Cl3	Cl4
C1		1.0774	1.7114	1.7114
H2	1.0774		2.4016	2.4016
Cl3	1.7114	2.4016		2.9532
Cl4	1.7114	2.4016	2.9532

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.647		Cl3	C1	Cl4	120.705
Cl4	C1	H2	119.647

Number	Element	Mulliken
1	C	-0.296
2	H	0.330
3	Cl	-0.017
4	Cl	-0.017

	x	y	z	Total
	0.000	0.000	0.907	0.907
CHELPG
AIM
ESP

<r²>	100.436
(<r²>)^1/2	10.022

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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