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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	-959.098762
Energy at 298.15K
HF Energy	-959.098762
Nuclear repulsion energy	124.647618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3142	0.07
2	A₁	736	709	9.90
3	A₁	307	296	0.24
4	B₁	360i	347i	58.78
5	B₂	1241	1195	48.40
6	B₂	890	858	174.84

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.750
Cl3	1.491	-0.171
Cl4	-1.491	-0.171

	C1	H2	Cl3	Cl4
C1		1.0759	1.7135	1.7135
H2	1.0759		2.4315	2.4315
Cl3	1.7135	2.4315		2.9813
Cl4	1.7135	2.4315	2.9813

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

using model chemistry: B3LYPultrafine/TZVP

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	-959.099552
Energy at 298.15K	-959.100322
HF Energy	-959.099552
Nuclear repulsion energy	124.463333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3105	1.34
2	A'	744	716	16.01
3	A'	476	459	27.86
4	A'	301	290	0.62
5	A"	1244	1199	41.53
6	A"	858	826	198.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.699	0.000
H2	-0.483	1.658	0.000
Cl3	0.012	-0.172	1.487
Cl4	0.012	-0.172	-1.487

	C1	H2	Cl3	Cl4
C1		1.0790	1.7235	1.7235
H2	1.0790		2.4095	2.4095
Cl3	1.7235	2.4095		2.9743
Cl4	1.7235	2.4095	2.9743

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.549		Cl3	C1	Cl4	120.902
Cl4	C1	H2	119.549

Number	Element	Mulliken
1	C	-0.209
2	H	0.207
3	Cl	0.001
4	Cl	0.001

	x	y	z	Total
	0.000	0.000	0.920	0.920
CHELPG
AIM
ESP

<r²>	101.550
(<r²>)^1/2	10.077

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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