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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	-499.459065
Energy at 298.15K
HF Energy	-499.459065
Nuclear repulsion energy	45.256765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3061	4.81
2	A'	1388	1330	10.02
3	A'	863	827	38.56
4	A'	124	119	72.23
5	A"	3358	3218	0.25
6	A"	985	944	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.119	0.000
Cl2	-0.005	-0.586	0.000
H3	0.052	1.622	0.962
H4	0.052	1.622	-0.962

	C1	Cl2	H3	H4
C1		1.7042	1.0873	1.0873
Cl2	1.7042		2.4086	2.4086
H3	1.0873	2.4086		1.9245
H4	1.0873	2.4086	1.9245

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-499.459063
Energy at 298.15K
HF Energy	-499.459063
Nuclear repulsion energy	45.262823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3062	4.57
2	A₁	1388	1330	10.05
3	A₁	864	828	38.34
4	B₁	90i	86i	73.82
5	B₂	3360	3220	0.31
6	B₂	984	943	0.17

Atom	y (Å)	z (Å)
C1	0.000	-1.118
Cl2	0.000	0.586
H3	0.963	-1.623
H4	-0.963	-1.623

	C1	Cl2	H3	H4
C1		1.7038	1.0872	1.0872
Cl2	1.7038		2.4092	2.4092
H3	1.0872	2.4092		1.9261
H4	1.0872	2.4092	1.9261

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.562		Br2	C1	H4	117.562
H3	C1	H4	124.498

Number	Element	Mulliken
1	C	-0.146
2	Cl	-0.057
3	H	0.102
4	H	0.102

	x	y	z	Total
	0.100	1.117	0.000	1.122
CHELPG
AIM
ESP

	x	y	z
x	1.633	0.025	0.000
y	0.025	4.329	0.000
z	0.000	0.000	2.327

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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