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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	-957.978752
Energy at 298.15K
HF Energy	-957.449182
Nuclear repulsion energy	126.617723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3164	1.59
2	A₁	778	741	6.85
3	A₁	316	301	0.33
4	B₁	452i	430i	36.17
5	B₂	1251	1192	55.10
6	B₂	955	910	136.27

Atom	y (Å)	z (Å)
C1	0.000	0.673
H2	0.000	1.746
Cl3	1.463	-0.170
Cl4	-1.463	-0.170

	C1	H2	Cl3	Cl4
C1		1.0725	1.6887	1.6887
H2	1.0725		2.4107	2.4107
Cl3	1.6887	2.4107		2.9259
Cl4	1.6887	2.4107	2.9259

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

using model chemistry: MP2/aug-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	-957.980088
Energy at 298.15K	-957.980966
HF Energy	-957.450864
Nuclear repulsion energy	126.362195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3110	0.84
2	A'	789	752	13.36
3	A'	559	533	17.49
4	A'	311	296	0.30
5	A"	1261	1202	42.79
6	A"	917	874	163.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.701	0.000
H2	-0.515	1.640	0.000
Cl3	0.013	-0.172	1.459
Cl4	0.013	-0.172	-1.459

	C1	H2	Cl3	Cl4
C1		1.0771	1.7007	1.7007
H2	1.0771		2.3859	2.3859
Cl3	1.7007	2.3859		2.9185
Cl4	1.7007	2.3859	2.9185

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.965		Cl3	C1	Cl4	120.069
Cl4	C1	H2	119.965

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.589		Cl3	C1	Cl4	118.190
Cl4	C1	H2	116.589

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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