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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	-959.127037
Energy at 298.15K
HF Energy	-959.127037
Nuclear repulsion energy	125.452127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3146	0.11
2	A₁	741	716	8.01
3	A₁	307	296	0.33
4	B₁	339i	328i	41.16
5	B₂	1229	1188	47.37
6	B₂	896	867	153.30

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.746
Cl3	1.480	-0.170
Cl4	-1.480	-0.170

	C1	H2	Cl3	Cl4
C1		1.0746	1.7025	1.7025
H2	1.0746		2.4208	2.4208
Cl3	1.7025	2.4208		2.9606
Cl4	1.7025	2.4208	2.9606

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

using model chemistry: B3LYPultrafine/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	-959.127649
Energy at 298.15K	-959.128402
HF Energy	-959.127649
Nuclear repulsion energy	125.274538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3111	0.85
2	A'	748	723	12.85
3	A'	451	436	24.66
4	A'	300	290	0.72
5	A"	1233	1192	38.87
6	A"	867	838	174.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.693	0.000
H2	-0.457	1.663	0.000
Cl3	0.011	-0.171	1.477
Cl4	0.011	-0.171	-1.477

	C1	H2	Cl3	Cl4
C1		1.0775	1.7115	1.7115
H2	1.0775		2.4015	2.4015
Cl3	1.7115	2.4015		2.9546
Cl4	1.7115	2.4015	2.9546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.601		Cl3	C1	Cl4	120.797
Cl4	C1	H2	119.601

Number	Element	Mulliken
1	C	-0.110
2	H	0.162
3	Cl	-0.026
4	Cl	-0.026

	x	y	z	Total
	0.000	0.000	0.892	0.892
CHELPG
AIM
ESP

<r²>	100.358
(<r²>)^1/2	10.018

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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