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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	-958.914461
Energy at 298.15K
HF Energy	-958.914461
Nuclear repulsion energy	125.523147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3155	0.05
2	A₁	764	731	10.31
3	A₁	316	303	0.39
4	B₁	335i	321i	60.25
5	B₂	1268	1213	54.06
6	B₂	939	898	160.40

Atom	y (Å)	z (Å)
C1	0.000	0.667
H2	0.000	1.748
Cl3	1.480	-0.169
Cl4	-1.480	-0.169

	C1	H2	Cl3	Cl4
C1		1.0801	1.7002	1.7002
H2	1.0801		2.4217	2.4217
Cl3	1.7002	2.4217		2.9603
Cl4	1.7002	2.4217	2.9603

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

using model chemistry: B3PW91/6-31G*

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	-958.915035
Energy at 298.15K	-958.915804
HF Energy	-958.915035
Nuclear repulsion energy	125.383938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3122	1.77
2	A'	770	737	15.55
3	A'	451	431	33.58
4	A'	309	295	1.21
5	A"	1274	1219	46.11
6	A"	911	871	182.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.688	0.000
H2	-0.451	1.667	0.000
Cl3	0.011	-0.170	1.477
Cl4	0.011	-0.170	-1.477

	C1	H2	Cl3	Cl4
C1		1.0828	1.7083	1.7083
H2	1.0828		2.4025	2.4025
Cl3	1.7083	2.4025		2.9540
Cl4	1.7083	2.4025	2.9540

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.475		Cl3	C1	Cl4	121.049
Cl4	C1	H2	119.475

Number	Element	Mulliken
1	C	-0.396
2	H	0.255
3	Cl	0.070
4	Cl	0.070

	x	y	z	Total
	0.000	0.000	1.003	1.003
CHELPG
AIM
ESP

<r²>	100.145
(<r²>)^1/2	10.007

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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