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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	-959.038174
Energy at 298.15K
HF Energy	-959.038174
Nuclear repulsion energy	125.377090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3150	0.78
2	A₁	765	732	7.47
3	A₁	310	297	0.41
4	B₁	388i	372i	37.39
5	B₂	1214	1162	55.58
6	B₂	934	894	143.00

Atom	y (Å)	z (Å)
C1	0.000	0.679
H2	0.000	1.764
Cl3	1.478	-0.172
Cl4	-1.478	-0.172

	C1	H2	Cl3	Cl4
C1		1.0851	1.7050	1.7050
H2	1.0851		2.4351	2.4351
Cl3	1.7050	2.4351		2.9554
Cl4	1.7050	2.4351	2.9554

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

using model chemistry: wB97X-D/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	-959.039066
Energy at 298.15K	-959.039877
HF Energy	-959.039066
Nuclear repulsion energy	125.218362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3106	0.74
2	A'	769	736	12.80
3	A'	496	475	21.72
4	A'	304	291	0.54
5	A"	1220	1168	43.58
6	A"	901	862	169.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.704	0.000
H2	-0.498	1.666	0.000
Cl3	0.012	-0.173	1.474
Cl4	0.012	-0.173	-1.474

	C1	H2	Cl3	Cl4
C1		1.0886	1.7150	1.7150
H2	1.0886		2.4111	2.4111
Cl3	1.7150	2.4111		2.9471
Cl4	1.7150	2.4111	2.9471

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.920		Cl3	C1	Cl4	120.160
Cl4	C1	H2	119.920

Number	Element	Mulliken
1	C	-0.008
2	H	-0.111
3	Cl	0.059
4	Cl	0.059

	x	y	z	Total
	0.000	0.000	0.989	0.989
CHELPG
AIM
ESP

<r²>	100.297
(<r²>)^1/2	10.015

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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