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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	-21.721141
Energy at 298.15K
HF Energy	-21.721141
Nuclear repulsion energy	15.852324

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'	3171	3171	13.68	114.29	0.14	0.25
2	A'	1428	1428	15.60	2.21	0.68	0.81
3	A'	859	859	46.14	8.49	0.28	0.43
4	A'	226	226	99.26	0.46	0.28	0.44
5	A"	3328	3328	2.18	52.48	0.75	0.86
6	A"	1014	1014	0.34	4.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.131	0.000
Cl2	-0.007	-0.591	0.000
H3	0.085	1.628	0.958
H4	0.085	1.628	-0.958

	C1	Cl2	H3	H4
C1		1.7223	1.0828	1.0828
Cl2	1.7223		2.4185	2.4185
H3	1.0828	2.4185		1.9157
H4	1.0828	2.4185	1.9157

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

using model chemistry: wB97X-D/CEP-121G*

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	-21.721131
Energy at 298.15K
HF Energy	-21.721131
Nuclear repulsion energy	15.855046

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	3173	3173	12.96	113.75	0.14	0.25
2	A₁	1427	1427	15.85
3	A₁	860	860	45.36
4	B₁	70i	70i	108.02
5	B₂	3333	3333	1.76
6	B₂	1010	1010	0.39

Atom	y (Å)	z (Å)
C1	0.000	-1.130
Cl2	0.000	0.591
H3	0.959	-1.632
H4	-0.959	-1.632

	C1	Cl2	H3	H4
C1		1.7212	1.0825	1.0825
Cl2	1.7212		2.4209	2.4209
H3	1.0825	2.4209		1.9187
H4	1.0825	2.4209	1.9187

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.297		Br2	C1	H4	117.297
H3	C1	H4	124.399

Number	Element	Mulliken
1	C	-0.399
2	Cl	-0.043
3	H	0.221
4	H	0.221

	x	y	z	Total
	0.193	1.225	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	2.038	0.034	0.000
y	0.034	4.611	0.000
z	0.000	0.000	2.570

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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