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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	-957.402923
Energy at 298.15K
HF Energy	-957.402923
Nuclear repulsion energy	125.291176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3441	3441	1.05
2	A₁	786	786	10.76
3	A₁	323	323	0.82
4	B₁	657i	657i	30.64
5	B₂	1312	1312	73.03
6	B₂	986	986	119.58

Atom	y (Å)	z (Å)
C1	0.000	0.683
H2	0.000	1.756
Cl3	1.478	-0.172
Cl4	-1.478	-0.172

	C1	H2	Cl3	Cl4
C1		1.0725	1.7081	1.7081
H2	1.0725		2.4296	2.4296
Cl3	1.7081	2.4296		2.9567
Cl4	1.7081	2.4296	2.9567

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

using model chemistry: ROHF/aug-cc-pVDZ

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	-957.406750
Energy at 298.15K	-957.407734
HF Energy	-957.406750
Nuclear repulsion energy	125.013703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3372	1.89
2	A'	819	819	20.28
3	A'	708	708	6.85
4	A'	318	318	0.49
5	A"	1320	1320	51.38
6	A"	932	932	166.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.723	0.000
H2	-0.608	1.604	0.000
Cl3	0.015	-0.175	1.472
Cl4	0.015	-0.175	-1.472

	C1	H2	Cl3	Cl4
C1		1.0783	1.7245	1.7245
H2	1.0783		2.3912	2.3912
Cl3	1.7245	2.3912		2.9441
Cl4	1.7245	2.3912	2.9441

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.060		Cl3	C1	Cl4	119.881
Cl4	C1	H2	120.060

Number	Element	Mulliken
1	C	0.006
2	H	-0.001
3	Cl	-0.002
4	Cl	-0.002

	x	y	z	Total
	0.000	0.000	1.221	1.221
CHELPG
AIM
ESP

<r²>	100.652
(<r²>)^1/2	10.033

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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