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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.767626
Energy at 298.15K
HF Energy	-498.491024
Nuclear repulsion energy	44.962237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3235	7.58
2	A'	1448	1448	15.60
3	A'	851	851	35.82
4	A'	240	240	58.16
5	A"	3392	3392	0.04
6	A"	1012	1012	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.130	0.000
Cl2	-0.009	-0.590	0.000
H3	0.101	1.625	0.958
H4	0.101	1.625	-0.958

	C1	Cl2	H3	H4
C1		1.7199	1.0844	1.0844
Cl2	1.7199		2.4161	2.4161
H3	1.0844	2.4161		1.9168
H4	1.0844	2.4161	1.9168

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: CISD/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	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	-498.767608
Energy at 298.15K
HF Energy	-498.490902
Nuclear repulsion energy	44.983441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3241	6.84
2	A₁	1450	1450	16.13
3	A₁	853	853	34.67
4	B₁	166i	166i	64.44
5	B₂	3400	3400	0.14
6	B₂	1009	1009	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.590
H3	0.960	-1.631
H4	-0.960	-1.631

	C1	Cl2	H3	H4
C1		1.7183	1.0838	1.0838
Cl2	1.7183		2.4194	2.4194
H3	1.0838	2.4194		1.9207
H4	1.0838	2.4194	1.9207

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.173		Br2	C1	H4	117.173
H3	C1	H4	124.217

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.612		Br2	C1	H4	117.612
H3	C1	H4	124.776

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: CISD/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)