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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	-954.278711
Energy at 298.15K
HF Energy	-954.278711
Nuclear repulsion energy	121.054092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3191	2.46
2	A₁	667	641	15.48
3	A₁	279	268	0.68
4	B₁	417i	401i	107.09
5	B₂	1183	1137	56.59
6	B₂	818	786	160.80

Atom	y (Å)	z (Å)
C1	0.000	0.723
H2	0.000	1.799
Cl3	1.527	-0.180
Cl4	-1.527	-0.180

	C1	H2	Cl3	Cl4
C1		1.0765	1.7743	1.7743
H2	1.0765		2.5002	2.5002
Cl3	1.7743	2.5002		3.0546
Cl4	1.7743	2.5002	3.0546

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

using model chemistry: B3PW91/3-21G

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	-954.280382
Energy at 298.15K	-954.281095
HF Energy	-954.280382
Nuclear repulsion energy	120.449209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3126	1.99
2	A'	700	673	34.19
3	A'	512	492	22.91
4	A'	277	266	0.55
5	A"	1212	1165	37.18
6	A"	770	740	192.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.760	0.000
H2	-0.592	1.656	0.000
Cl3	0.015	-0.183	1.527
Cl4	0.015	-0.183	-1.527

	C1	H2	Cl3	Cl4
C1		1.0824	1.7947	1.7947
H2	1.0824		2.4664	2.4664
Cl3	1.7947	2.4664		3.0544
Cl4	1.7947	2.4664	3.0544

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.595		Cl3	C1	Cl4	118.809
Cl4	C1	H2	120.595

Number	Element	Mulliken
1	C	-0.625
2	H	0.316
3	Cl	0.154
4	Cl	0.154

	x	y	z	Total
	0.000	0.000	1.304	1.304
CHELPG
AIM
ESP

<r²>	106.302
(<r²>)^1/2	10.310

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

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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