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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	-957.848615
Energy at 298.15K
HF Energy	-957.414786
Nuclear repulsion energy	125.390791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3145	0.23
2	A₁	768	733	7.98
3	A₁	322	307	0.23
4	B₁	393i	375i	53.10
5	B₂	1299	1239	55.95
6	B₂	955	911	138.26

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.750
Cl3	1.481	-0.170
Cl4	-1.481	-0.170

	C1	H2	Cl3	Cl4
C1		1.0781	1.7033	1.7033
H2	1.0781		2.4248	2.4248
Cl3	1.7033	2.4248		2.9610
Cl4	1.7033	2.4248	2.9610

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

using model chemistry: QCISD/6-311G**

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	-957.849554
Energy at 298.15K	-957.850407
HF Energy	-957.416426
Nuclear repulsion energy	125.249483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3111	2.95
2	A'	775	739	12.95
3	A'	519	495	25.14
4	A'	316	301	0.51
5	A"	1303	1243	48.23
6	A"	926	883	162.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.696	0.000
H2	-0.487	1.655	0.000
Cl3	0.012	-0.171	1.477
Cl4	0.012	-0.171	-1.477

	C1	H2	Cl3	Cl4
C1		1.0811	1.7126	1.7126
H2	1.0811		2.4011	2.4011
Cl3	1.7126	2.4011		2.9533
Cl4	1.7126	2.4011	2.9533

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.637		Cl3	C1	Cl4	120.727
Cl4	C1	H2	119.637

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.696		Cl3	C1	Cl4	119.137
Cl4	C1	H2	116.696

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

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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