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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	-493.949046
Energy at 298.15K
HF Energy	-493.949046
Nuclear repulsion energy	43.913043

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'	3416	3416	3.53	36.72	0.14	0.25
2	A'	1522	1522	16.85	8.54	0.75	0.85
3	A'	915	915	38.48	7.03	0.34	0.50
4	A'	687	687	15.48	1.21	0.18	0.30
5	A"	3612	3612	1.69	22.73	0.75	0.86
6	A"	1059	1059	2.50	5.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.168	0.000
Cl2	-0.025	-0.603	0.000
H3	0.284	1.624	0.948
H4	0.284	1.624	-0.948

	C1	Cl2	H3	H4
C1		1.7715	1.0962	1.0962
Cl2	1.7715		2.4404	2.4404
H3	1.0962	2.4404		1.8956
H4	1.0962	2.4404	1.8956

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

using model chemistry: M06-2X/STO-3G

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	-493.947635
Energy at 298.15K
HF Energy	-493.947635
Nuclear repulsion energy	44.058584

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	3451	3451	4.17	35.70	0.14	0.24
2	A₁	1502	1502	23.68
3	A₁	928	928	35.44
4	B₁	529i	529i	40.08
5	B₂	3661	3661	5.31
6	B₂	1019	1019	2.56

Atom	y (Å)	z (Å)
C1	0.000	-1.156
Cl2	0.000	0.604
H3	0.966	-1.664
H4	-0.966	-1.664

	C1	Cl2	H3	H4
C1		1.7602	1.0911	1.0911
Cl2	1.7602		2.4647	2.4647
H3	1.0911	2.4647		1.9320
H4	1.0911	2.4647	1.9320

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.583		Br2	C1	H4	114.583
H3	C1	H4	119.678

Number	Element	Mulliken
1	C	-0.084
2	Cl	-0.120
3	H	0.102
4	H	0.102

	x	y	z	Total
	0.384	1.740	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	0.410	0.100	0.000
y	0.100	2.391	0.000
z	0.000	0.000	0.887

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

using model chemistry: M06-2X/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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