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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	-498.791111
Energy at 298.15K
HF Energy	-498.490437
Nuclear repulsion energy	44.848765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3069	7.96
2	A'	1423	1371	14.73
3	A'	841	810	33.22
4	A'	219	211	60.19
5	A"	3340	3217	0.00
6	A"	996	960	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.132	0.000
Cl2	-0.008	-0.591	0.000
H3	0.092	1.631	0.963
H4	0.092	1.631	-0.963

	C1	Cl2	H3	H4
C1		1.7233	1.0893	1.0893
Cl2	1.7233		2.4238	2.4238
H3	1.0893	2.4238		1.9266
H4	1.0893	2.4238	1.9266

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

using model chemistry: CCSD/aug-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	-498.791098
Energy at 298.15K
HF Energy	-498.490325
Nuclear repulsion energy	44.865589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3073	7.36
2	A₁	1425	1372	15.19
3	A₁	843	812	32.35
4	B₁	153i	147i	65.05
5	B₂	3346	3223	0.04
6	B₂	993	957	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.131
Cl2	0.000	0.591
H3	0.965	-1.635
H4	-0.965	-1.635

	C1	Cl2	H3	H4
C1		1.7220	1.0889	1.0889
Cl2	1.7220		2.4266	2.4266
H3	1.0889	2.4266		1.9299
H4	1.0889	2.4266	1.9299

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.244		Br2	C1	H4	117.244
H3	C1	H4	124.340

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.602		Br2	C1	H4	117.602
H3	C1	H4	124.796

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

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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