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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	-957.786056
Energy at 298.15K
HF Energy	-957.358365
Nuclear repulsion energy	125.848673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3391	3391	0.00
2	A₁	785	785	10.89
3	A₁	323	323	0.58
4	B₁	414i	414i	51.20
5	B₂	1321	1321	65.25
6	B₂	979	979	127.06

Atom	y (Å)	z (Å)
C1	0.000	0.669
H2	0.000	1.741
Cl3	1.475	-0.169
Cl4	-1.475	-0.169

	C1	H2	Cl3	Cl4
C1		1.0711	1.6972	1.6972
H2	1.0711		2.4134	2.4134
Cl3	1.6972	2.4134		2.9510
Cl4	1.6972	2.4134	2.9510

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

using model chemistry: MP3=FULL/6-31G**

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	-957.787020
Energy at 298.15K	-957.787890
HF Energy	-957.359758
Nuclear repulsion energy	125.693456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3348	2.28
2	A'	792	792	16.55
3	A'	534	534	22.57
4	A'	318	318	0.63
5	A"	1324	1324	55.69
6	A"	948	948	148.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.693	0.000
H2	-0.476	1.651	0.000
Cl3	0.012	-0.171	1.472
Cl4	0.012	-0.171	-1.472

	C1	H2	Cl3	Cl4
C1		1.0746	1.7065	1.7065
H2	1.0746		2.3920	2.3920
Cl3	1.7065	2.3920		2.9434
Cl4	1.7065	2.3920	2.9434

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.616		Cl3	C1	Cl4	120.768
Cl4	C1	H2	119.616

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.812		Cl3	C1	Cl4	119.173
Cl4	C1	H2	116.812

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

using model chemistry: MP3=FULL/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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