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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	-498.540646
Energy at 298.15K
HF Energy	-498.421558
Nuclear repulsion energy	43.414523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3086	5.21
2	A'	1468	1395	22.50
3	A'	759	722	37.55
4	A'	354	337	83.51
5	A"	3419	3249	0.51
6	A"	1017	966	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	1.186	0.000
Cl2	-0.012	-0.614	0.000
H3	0.137	1.663	0.957
H4	0.137	1.663	-0.957

	C1	Cl2	H3	H4
C1		1.8000	1.0798	1.0798
Cl2	1.8000		2.4749	2.4749
H3	1.0798	2.4749		1.9139
H4	1.0798	2.4749	1.9139

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

using model chemistry: MP2=FULL/6-31G

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	-498.540559
Energy at 298.15K
HF Energy	-498.421494
Nuclear repulsion energy	43.468553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3096	3.87
2	A₁	1467	1394	24.00
3	A₁	763	725	35.44
4	B₁	267i	254i	106.47
5	B₂	3435	3264	0.11
6	B₂	1010	960	0.32

Atom	y (Å)	z (Å)
C1	0.000	-1.182
Cl2	0.000	0.614
H3	0.962	-1.671
H4	-0.962	-1.671

	C1	Cl2	H3	H4
C1		1.7963	1.0786	1.0786
Cl2	1.7963		2.4792	2.4792
H3	1.0786	2.4792		1.9230
H4	1.0786	2.4792	1.9230

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.250		Br2	C1	H4	116.250
H3	C1	H4	124.817

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.950		Br2	C1	H4	116.950
H3	C1	H4	126.101

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

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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