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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	-957.756273
Energy at 298.15K
HF Energy	-957.356427
Nuclear repulsion energy	125.565574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3325	3147	0.01
2	A₁	781	739	11.13
3	A₁	322	305	0.61
4	B₁	401i	380i	53.63
5	B₂	1310	1240	60.24
6	B₂	975	922	122.17

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.751
Cl3	1.478	-0.170
Cl4	-1.478	-0.170

	C1	H2	Cl3	Cl4
C1		1.0798	1.7007	1.7007
H2	1.0798		2.4238	2.4238
Cl3	1.7007	2.4238		2.9564
Cl4	1.7007	2.4238	2.9564

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

using model chemistry: CCD/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	-957.757172
Energy at 298.15K	-957.758023
HF Energy	-957.357876
Nuclear repulsion energy	125.452171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3110	2.16
2	A'	788	745	16.63
3	A'	522	494	24.78
4	A'	316	299	0.72
5	A"	1316	1245	51.57
6	A"	947	896	143.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.694	0.000
H2	-0.473	1.663	0.000
Cl3	0.012	-0.171	1.474
Cl4	0.012	-0.171	-1.474

	C1	H2	Cl3	Cl4
C1		1.0829	1.7093	1.7093
H2	1.0829		2.4022	2.4022
Cl3	1.7093	2.4022		2.9481
Cl4	1.7093	2.4022	2.9481

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.639		Cl3	C1	Cl4	120.721
Cl4	C1	H2	119.639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.924		Cl3	C1	Cl4	119.169
Cl4	C1	H2	116.924

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

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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