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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	-21.252237
Energy at 298.15K
HF Energy	-21.252237
Nuclear repulsion energy	15.509793

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'	3277	2990	11.80	114.44	0.13	0.23
2	A'	1487	1357	33.04	2.47	0.73	0.84
3	A'	792	723	50.95	28.36	0.35	0.52
4	A'	449	409	69.37	1.29	0.10	0.19
5	A"	3464	3161	3.32	45.00	0.75	0.86
6	A"	1060	968	0.00	8.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	1.182	0.000
Cl2	-0.015	-0.611	0.000
H3	0.169	1.644	0.951
H4	0.169	1.644	-0.951

	C1	Cl2	H3	H4
C1		1.7926	1.0728	1.0728
Cl2	1.7926		2.4535	2.4535
H3	1.0728	2.4535		1.9016
H4	1.0728	2.4535	1.9016

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

using model chemistry: HF/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	-21.252042
Energy at 298.15K
HF Energy	-21.252042
Nuclear repulsion energy	15.525835

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	3286	2998	9.27	111.95	0.14	0.24
2	A₁	1478	1348	36.14
3	A₁	797	727	47.50
4	B₁	330i	301i	106.54
5	B₂	3483	3179	1.61
6	B₂	1048	956	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.177
Cl2	0.000	0.610
H3	0.958	-1.656
H4	-0.958	-1.656

	C1	Cl2	H3	H4
C1		1.7879	1.0713	1.0713
Cl2	1.7879		2.4608	2.4608
H3	1.0713	2.4608		1.9168
H4	1.0713	2.4608	1.9168

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.494		Br2	C1	H4	115.494
H3	C1	H4	124.821

Number	Element	Mulliken
1	C	-0.290
2	Cl	-0.089
3	H	0.190
4	H	0.190

	x	y	z	Total
	0.383	2.175	0.000	2.208
CHELPG
AIM
ESP

	x	y	z
x	1.395	0.091	0.000
y	0.091	4.357	0.000
z	0.000	0.000	2.031

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

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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