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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.445926
Energy at 298.15K
HF Energy	-499.445926
Nuclear repulsion energy	45.213229

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'	3192	3049	5.90	108.21	0.13	0.23
2	A'	1424	1360	10.16	1.28	0.71	0.83
3	A'	842	804	42.20	6.78	0.29	0.46
4	A'	174	166	98.90	0.01	0.75	0.86
5	A"	3349	3199	0.01	46.64	0.75	0.86
6	A"	1006	961	0.45	3.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.123	0.000
Cl2	0.000	-0.587	0.000
H3	-0.000	1.622	0.955
H4	-0.000	1.622	-0.955

	C1	Cl2	H3	H4
C1		1.7100	1.0772	1.0772
Cl2	1.7100		2.4064	2.4064
H3	1.0772	2.4064		1.9095
H4	1.0772	2.4064	1.9095

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

using model chemistry: wB97X-D/TZVP

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	-499.445925
Energy at 298.15K
HF Energy	-499.445925
Nuclear repulsion energy	45.212589

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	3192	3048	5.90	108.29	0.13	0.23
2	A₁	1425	1360	10.18
3	A₁	842	804	42.15
4	B₁	177	169	98.84
5	B₂	3349	3198	0.01
6	B₂	1006	961	0.45

Atom	y (Å)	z (Å)
C1	0.000	-1.123
Cl2	0.000	0.587
H3	0.954	-1.622
H4	-0.954	-1.622

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.586		Br2	C1	H4	117.586
H3	C1	H4	124.828

Number	Element	Mulliken
1	C	-0.307
2	Cl	-0.040
3	H	0.173
4	H	0.173

	x	y	z	Total
	-0.000	1.192	0.000	1.192
CHELPG
AIM
ESP

<r²>	32.177
(<r²>)^1/2	5.672

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

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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