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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	-498.860596
Energy at 298.15K
HF Energy	-498.516426
Nuclear repulsion energy	45.567088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3231	3231	6.83	119.72	0.07	0.12
2	A'	1444	1444	11.59	1.10	0.68	0.81
3	A'	868	868	35.45	5.82	0.07	0.12
4	A'	224	224	63.26	0.48	0.74	0.85
5	A"	3384	3384	0.94	41.64	0.75	0.86
6	A"	1016	1016	0.03	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.113	0.000
Cl2	-0.008	-0.582	0.000
H3	0.086	1.609	0.948
H4	0.086	1.609	-0.948

	C1	Cl2	H3	H4
C1		1.6952	1.0735	1.0735
Cl2	1.6952		2.3888	2.3888
H3	1.0735	2.3888		1.8954
H4	1.0735	2.3888	1.8954

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

using model chemistry: MP2/daug-cc-pVTZ

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	-498.860584
Energy at 298.15K
HF Energy	-498.516335
Nuclear repulsion energy	45.591142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3235	3235	6.30	119.16	0.07	0.12
2	A₁	1444	1444	11.84
3	A₁	870	870	34.62
4	B₁	157i	157i	67.90
5	B₂	3390	3390	1.19
6	B₂	1013	1013	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.112
Cl2	0.000	0.582
H3	0.949	-1.612
H4	-0.949	-1.612

	C1	Cl2	H3	H4
C1		1.6936	1.0731	1.0731
Cl2	1.6936		2.3910	2.3910
H3	1.0731	2.3910		1.8981
H4	1.0731	2.3910	1.8981

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.489		Br2	C1	H4	117.489
H3	C1	H4	123.956

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.824		Br2	C1	H4	117.824
H3	C1	H4	124.352

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

using model chemistry: MP2/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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