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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	-499.262065
Energy at 298.15K
HF Energy	-499.150934
Nuclear repulsion energy	45.400960

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'	3220	3220	5.70	92.70	0.12	0.21
2	A'	1429	1429	12.79	3.24	0.66	0.79
3	A'	853	853	34.30	7.19	0.20	0.33
4	A'	203	203	62.68	0.62	0.26	0.42
5	A"	3375	3375	0.10	46.53	0.75	0.86
6	A"	1007	1007	0.04	3.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.118	0.000
Cl2	-0.007	-0.584	0.000
H3	0.084	1.614	0.950
H4	0.084	1.614	-0.950

	C1	Cl2	H3	H4
C1		1.7019	1.0762	1.0762
Cl2	1.7019		2.3969	2.3969
H3	1.0762	2.3969		1.9008
H4	1.0762	2.3969	1.9008

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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	-499.262056
Energy at 298.15K
HF Energy	-499.150909
Nuclear repulsion energy	45.417005

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	3223	3223	5.06	92.19	0.12	0.21
2	A₁	1429	1429	12.95
3	A₁	854	854	33.49
4	B₁	145i	145i	66.65
5	B₂	3380	3380	0.20
6	B₂	1004	1004	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.116
Cl2	0.000	0.584
H3	0.952	-1.618
H4	-0.952	-1.618

	C1	Cl2	H3	H4
C1		1.7007	1.0759	1.0759
Cl2	1.7007		2.3991	2.3991
H3	1.0759	2.3991		1.9036
H4	1.0759	2.3991	1.9036

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.480		Br2	C1	H4	117.480
H3	C1	H4	124.038

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.787		Br2	C1	H4	117.787
H3	C1	H4	124.427

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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