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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	-957.847035
Energy at 298.15K
HF Energy	-957.417485
Nuclear repulsion energy	125.098760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3326	3153	0.00
2	A₁	764	724	10.94
3	A₁	316	300	0.41
4	B₁	441i	418i	50.48
5	B₂	1300	1233	59.44
6	B₂	947	897	134.23

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.749
Cl3	1.484	-0.171
Cl4	-1.484	-0.171

	C1	H2	Cl3	Cl4
C1		1.0737	1.7080	1.7080
H2	1.0737		2.4261	2.4261
Cl3	1.7080	2.4261		2.9682
Cl4	1.7080	2.4261	2.9682

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

using model chemistry: CCD/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	-957.848306
Energy at 298.15K	-957.849178
HF Energy	-957.419286
Nuclear repulsion energy	124.976073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3109	2.24
2	A'	773	733	16.93
3	A'	560	531	17.58
4	A'	310	294	0.48
5	A"	1302	1234	53.40
6	A"	915	867	156.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.702	0.000
H2	-0.508	1.645	0.000
Cl3	0.013	-0.172	1.479
Cl4	0.013	-0.172	-1.479

	C1	H2	Cl3	Cl4
C1		1.0776	1.7180	1.7180
H2	1.0776		2.4004	2.4004
Cl3	1.7180	2.4004		2.9582
Cl4	1.7180	2.4004	2.9582

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.670		Cl3	C1	Cl4	120.661
Cl4	C1	H2	119.670

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.451		Cl3	C1	Cl4	118.844
Cl4	C1	H2	116.451

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

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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