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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	-959.132986
Energy at 298.15K
HF Energy	-959.132986
Nuclear repulsion energy	125.606396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3146	0.06
2	A₁	746	723	8.74
3	A₁	304	295	0.39
4	B₁	382i	370i	40.41
5	B₂	1222	1183	49.51
6	B₂	909	880	154.87

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.748
Cl3	1.478	-0.170
Cl4	-1.478	-0.170

	C1	H2	Cl3	Cl4
C1		1.0765	1.7006	1.7006
H2	1.0765		2.4214	2.4214
Cl3	1.7006	2.4214		2.9554
Cl4	1.7006	2.4214	2.9554

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

using model chemistry: TPSSh/cc-pVTZ

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	-959.133897
Energy at 298.15K	-959.134688
HF Energy	-959.133897
Nuclear repulsion energy	125.412726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3104	1.35
2	A'	755	731	14.77
3	A'	496	480	21.49
4	A'	298	289	0.49
5	A"	1227	1188	38.87
6	A"	873	845	180.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.698	0.000
H2	-0.496	1.650	0.000
Cl3	0.012	-0.172	1.474
Cl4	0.012	-0.172	-1.474

	C1	H2	Cl3	Cl4
C1		1.0800	1.7111	1.7111
H2	1.0800		2.3981	2.3981
Cl3	1.7111	2.3981		2.9477
Cl4	1.7111	2.3981	2.9477

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.666		Cl3	C1	Cl4	120.668
Cl4	C1	H2	119.666

Number	Element	Mulliken
1	C	-0.068
2	H	0.147
3	Cl	-0.040
4	Cl	-0.040

	x	y	z	Total
	0.000	0.000	0.920	0.920
CHELPG
AIM
ESP

<r²>	99.979
(<r²>)^1/2	9.999

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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