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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	-958.005502
Energy at 298.15K
HF Energy	-957.447866
Nuclear repulsion energy	125.858337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3102	0.16
2	A₁	764	719	8.27
3	A₁	312	294	0.45
4	B₁	380i	358i	38.92
5	B₂	1262	1188	55.87
6	B₂	948	892	121.15

Atom	y (Å)	z (Å)
C1	0.000	0.674
H2	0.000	1.747
Cl3	1.474	-0.170
Cl4	-1.474	-0.170

	C1	H2	Cl3	Cl4
C1		1.0733	1.6981	1.6981
H2	1.0733		2.4181	2.4181
Cl3	1.6981	2.4181		2.9473
Cl4	1.6981	2.4181	2.9473

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

using model chemistry: CCSD/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	-958.006305
Energy at 298.15K	-958.007128
HF Energy	-957.449425
Nuclear repulsion energy	125.726866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3066	0.94
2	A'	771	726	12.86
3	A'	497	468	21.20
4	A'	306	288	0.61
5	A"	1263	1189	45.69
6	A"	921	867	142.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.696	0.000
H2	-0.469	1.659	0.000
Cl3	0.012	-0.172	1.470
Cl4	0.012	-0.172	-1.470

	C1	H2	Cl3	Cl4
C1		1.0765	1.7069	1.7069
H2	1.0765		2.3967	2.3967
Cl3	1.7069	2.3967		2.9395
Cl4	1.7069	2.3967	2.9395

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.795		Cl3	C1	Cl4	120.409
Cl4	C1	H2	119.795

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.062		Cl3	C1	Cl4	118.871
Cl4	C1	H2	117.062

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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