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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	-958.919080
Energy at 298.15K
HF Energy	-958.919080
Nuclear repulsion energy	125.526098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3156	0.40
2	A₁	762	732	8.86
3	A₁	316	303	0.29
4	B₁	320i	307i	58.51
5	B₂	1256	1206	51.77
6	B₂	934	897	168.20

Atom	y (Å)	z (Å)
C1	0.000	0.668
H2	0.000	1.748
Cl3	1.480	-0.169
Cl4	-1.480	-0.169

	C1	H2	Cl3	Cl4
C1		1.0800	1.7004	1.7004
H2	1.0800		2.4222	2.4222
Cl3	1.7004	2.4222		2.9596
Cl4	1.7004	2.4222	2.9596

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

using model chemistry: B3PW91/6-31+G**

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	-958.919567
Energy at 298.15K	-958.920325
HF Energy	-958.919567
Nuclear repulsion energy	125.396321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3124	0.85
2	A'	766	735	13.21
3	A'	433	416	32.48
4	A'	308	296	1.37
5	A"	1261	1211	45.02
6	A"	908	872	189.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.687	0.000
H2	-0.436	1.673	0.000
Cl3	0.011	-0.170	1.477
Cl4	0.011	-0.170	-1.477

	C1	H2	Cl3	Cl4
C1		1.0826	1.7079	1.7079
H2	1.0826		2.4042	2.4042
Cl3	1.7079	2.4042		2.9540
Cl4	1.7079	2.4042	2.9540

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.511		Cl3	C1	Cl4	120.978
Cl4	C1	H2	119.511

Number	Element	Mulliken
1	C	-0.407
2	H	0.237
3	Cl	0.085
4	Cl	0.085

	x	y	z	Total
	0.000	0.000	0.983	0.983
CHELPG
AIM
ESP

<r²>	100.364
(<r²>)^1/2	10.018

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

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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