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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	-959.044101
Energy at 298.15K
HF Energy	-959.044101
Nuclear repulsion energy	125.795958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3306	3146	0.55
2	A₁	770	733	9.16
3	A₁	318	303	0.32
4	B₁	318i	303i	57.65
5	B₂	1264	1204	53.23
6	B₂	947	901	164.69

Atom	y (Å)	z (Å)
C1	0.000	0.668
H2	0.000	1.746
Cl3	1.476	-0.169
Cl4	-1.476	-0.169

	C1	H2	Cl3	Cl4
C1		1.0785	1.6970	1.6970
H2	1.0785		2.4183	2.4183
Cl3	1.6970	2.4183		2.9525
Cl4	1.6970	2.4183	2.9525

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

using model chemistry: mPW1PW91/6-31+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	-959.044565
Energy at 298.15K	-959.045332
HF Energy	-959.044565
Nuclear repulsion energy	125.681123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3116	0.83
2	A'	774	737	13.27
3	A'	433	412	32.27
4	A'	310	295	1.52
5	A"	1269	1208	46.58
6	A"	923	878	185.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.686	0.000
H2	-0.428	1.673	0.000
Cl3	0.011	-0.170	1.473
Cl4	0.011	-0.170	-1.473

	C1	H2	Cl3	Cl4
C1		1.0809	1.7040	1.7040
H2	1.0809		2.4006	2.4006
Cl3	1.7040	2.4006		2.9468
Cl4	1.7040	2.4006	2.9468

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.551		Cl3	C1	Cl4	120.898
Cl4	C1	H2	119.551

Number	Element	Mulliken
1	C	-0.415
2	H	0.241
3	Cl	0.087
4	Cl	0.087

	x	y	z	Total
	0.000	0.000	1.002	1.002
CHELPG
AIM
ESP

<r²>	100.008
(<r²>)^1/2	10.000

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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