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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	-499.440052
Energy at 298.15K
HF Energy	-499.440052
Nuclear repulsion energy	45.275397

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'	3183	3183	10.03	100.08	0.15	0.26
2	A'	1431	1431	10.14	2.10	0.72	0.84
3	A'	847	847	40.96	6.56	0.33	0.50
4	A'	123	123	99.62	0.15	0.14	0.25
5	A"	3339	3339	0.61	50.49	0.75	0.86
6	A"	1019	1019	0.91	3.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.121	0.000
Cl2	-0.004	-0.586	0.000
H3	0.052	1.619	0.955
H4	0.052	1.619	-0.955

	C1	Cl2	H3	H4
C1		1.7067	1.0786	1.0786
Cl2	1.7067		2.4038	2.4038
H3	1.0786	2.4038		1.9096
H4	1.0786	2.4038	1.9096

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

using model chemistry: wB97X-D/6-311G*

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	-499.440049
Energy at 298.15K
HF Energy	-499.440049
Nuclear repulsion energy	45.280688

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	3185	3185	9.76	99.80	0.15	0.26
2	A₁	1431	1431	10.21
3	A₁	847	847	40.65
4	B₁	87i	87i	102.18
5	B₂	3341	3341	0.53
6	B₂	1017	1017	0.93

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.586
H3	0.955	-1.621
H4	-0.955	-1.621

	C1	Cl2	H3	H4
C1		1.7063	1.0785	1.0785
Cl2	1.7063		2.4046	2.4046
H3	1.0785	2.4046		1.9109
H4	1.0785	2.4046	1.9109

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.536		Br2	C1	H4	117.536
H3	C1	H4	124.551

Number	Element	Mulliken
1	C	-0.538
2	Cl	-0.007
3	H	0.273
4	H	0.273

	x	y	z	Total
	0.116	1.248	0.000	1.253
CHELPG
AIM
ESP

	x	y	z
x	1.667	0.021	0.000
y	0.021	4.529	0.000
z	0.000	0.000	2.261

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

using model chemistry: wB97X-D/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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