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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	-958.926137
Energy at 298.15K
HF Energy	-958.926137
Nuclear repulsion energy	126.056777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3149	0.42
2	A₁	762	732	8.32
3	A₁	309	298	0.45
4	B₁	334i	321i	37.97
5	B₂	1226	1178	50.36
6	B₂	935	899	144.49

Atom	y (Å)	z (Å)
C1	0.000	0.668
H2	0.000	1.747
Cl3	1.472	-0.169
Cl4	-1.472	-0.169

	C1	H2	Cl3	Cl4
C1		1.0789	1.6937	1.6937
H2	1.0789		2.4164	2.4164
Cl3	1.6937	2.4164		2.9449
Cl4	1.6937	2.4164	2.9449

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-958.926711
Energy at 298.15K	-958.927474
HF Energy	-958.926711
Nuclear repulsion energy	125.902667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3114	1.20
2	A'	767	738	12.47
3	A'	447	430	23.67
4	A'	302	291	0.84
5	A"	1229	1182	42.85
6	A"	908	873	165.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.689	0.000
H2	-0.453	1.667	0.000
Cl3	0.011	-0.171	1.469
Cl4	0.011	-0.171	-1.469

	C1	H2	Cl3	Cl4
C1		1.0820	1.7023	1.7023
H2	1.0820		2.3978	2.3978
Cl3	1.7023	2.3978		2.9383
Cl4	1.7023	2.3978	2.9383

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.615		Cl3	C1	Cl4	120.770
Cl4	C1	H2	119.615

Number	Element	Mulliken
1	C	-0.135
2	H	0.205
3	Cl	-0.035
4	Cl	-0.035

	x	y	z	Total
	0.000	0.000	0.967	0.967
CHELPG
AIM
ESP

<r²>	99.235
(<r²>)^1/2	9.962

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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