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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	-957.921306
Energy at 298.15K
HF Energy	-957.417490
Nuclear repulsion energy	125.000093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3137	0.01
2	A₁	760	720	9.74
3	A₁	314	298	0.38
4	B₁	423i	401i	51.69
5	B₂	1292	1224	57.59
6	B₂	941	892	133.54

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.749
Cl3	1.486	-0.171
Cl4	-1.486	-0.171

	C1	H2	Cl3	Cl4
C1		1.0738	1.7093	1.7093
H2	1.0738		2.4271	2.4271
Cl3	1.7093	2.4271		2.9710
Cl4	1.7093	2.4271	2.9710

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

using model chemistry: CCSD=FULL/TZVP

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	-957.922453
Energy at 298.15K	-957.923310
HF Energy	-957.419281
Nuclear repulsion energy	124.905665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3100	2.07
2	A'	769	729	15.27
3	A'	544	516	19.75
4	A'	309	292	0.52
5	A"	1295	1227	51.24
6	A"	911	864	156.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.701	0.000
H2	-0.501	1.648	0.000
Cl3	0.013	-0.172	1.480
Cl4	0.013	-0.172	-1.480

	C1	H2	Cl3	Cl4
C1		1.0772	1.7187	1.7187
H2	1.0772		2.4017	2.4017
Cl3	1.7187	2.4017		2.9606
Cl4	1.7187	2.4017	2.9606

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.648		Cl3	C1	Cl4	120.703
Cl4	C1	H2	119.648

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.527		Cl3	C1	Cl4	118.928
Cl4	C1	H2	116.527

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

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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