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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	-493.128740
Energy at 298.15K
HF Energy	-493.081881
Nuclear repulsion energy	43.642763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	2999	0.58
2	A'	1566	1365	25.51
3	A'	928	809	28.60
4	A'	767	669	8.43
5	A"	3630	3165	0.08
6	A"	1083	944	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.175	0.000
Cl2	-0.026	-0.607	0.000
H3	0.294	1.637	0.948
H4	0.294	1.637	-0.948

	C1	Cl2	H3	H4
C1		1.7829	1.1013	1.1013
Cl2	1.7829		2.4569	2.4569
H3	1.1013	2.4569		1.8954
H4	1.1013	2.4569	1.8954

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

using model chemistry: MP2/STO-3G

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	-493.126777
Energy at 298.15K
HF Energy	-493.080580
Nuclear repulsion energy	43.752890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3473	3029	0.97
2	A₁	1543	1346	36.01
3	A₁	938	818	25.14
4	B₁	616i	537i	32.71
5	B₂	3680	3208	1.78
6	B₂	1039	906	3.52

Atom	y (Å)	z (Å)
C1	0.000	-1.165
Cl2	0.000	0.609
H3	0.967	-1.679
H4	-0.967	-1.679

	C1	Cl2	H3	H4
C1		1.7731	1.0958	1.0958
Cl2	1.7731		2.4839	2.4839
H3	1.0958	2.4839		1.9348
H4	1.0958	2.4839	1.9348

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.759		Br2	C1	H4	114.759
H3	C1	H4	118.754

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.014		Br2	C1	H4	118.014
H3	C1	H4	123.972

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

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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