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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	-498.905769
Energy at 298.15K
HF Energy	-498.516269
Nuclear repulsion energy	45.308398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3179	3073
2	A'	1417	1370
3	A'	844	816
4	A'	165	160
5	A"	3327	3217
6	A"	995	962

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.120	0.000
Cl2	-0.006	-0.586	0.000
H3	0.067	1.618	0.952
H4	0.067	1.618	-0.952

	C1	Cl2	H3	H4
C1		1.7058	1.0770	1.0770
Cl2	1.7058		2.4017	2.4017
H3	1.0770	2.4017		1.9046
H4	1.0770	2.4017	1.9046

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

using model chemistry: QCISD(T)/aug-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	-498.905763
Energy at 298.15K
HF Energy	-498.516208
Nuclear repulsion energy	45.316348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3179	3074
2	A₁	1416	1369
3	A₁	845	817
4	B₁	131i	126i
5	B₂	3329	3218
6	B₂	993	960

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.586
H3	0.954	-1.620
H4	-0.954	-1.620

	C1	Cl2	H3	H4
C1		1.7052	1.0769	1.0769
Cl2	1.7052		2.4026	2.4026
H3	1.0769	2.4026		1.9076
H4	1.0769	2.4026	1.9076

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.529		Br2	C1	H4	117.529
H3	C1	H4	124.304

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.665		Br2	C1	H4	117.665
H3	C1	H4	124.670

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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