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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-21.717869
Energy at 298.15K
HF Energy	-21.717869
Nuclear repulsion energy	15.804286

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'	3203	3203	20.10	129.46	0.20	0.34
2	A'	1419	1419	15.66	2.26	0.73	0.84
3	A'	861	861	44.97	9.45	0.35	0.51
4	A'	166	166	139.68	0.15	0.32	0.48
5	A"	3354	3354	5.86	50.81	0.75	0.86
6	A"	1004	1004	0.54	3.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.133	0.000
Cl2	-0.004	-0.592	0.000
H3	0.048	1.635	0.965
H4	0.048	1.635	-0.965

	C1	Cl2	H3	H4
C1		1.7249	1.0888	1.0888
Cl2	1.7249		2.4277	2.4277
H3	1.0888	2.4277		1.9290
H4	1.0888	2.4277	1.9290

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

using model chemistry: wB97X-D/CEP-31G*

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	-21.717868
Energy at 298.15K
HF Energy	-21.717868
Nuclear repulsion energy	15.805302

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	3204	3204	19.85	129.53	0.20	0.34
2	A₁	1419	1419	15.75
3	A₁	862	862	44.73
4	B₁	92	92	143.54
5	B₂	3355	3355	5.58
6	B₂	1002	1002	0.57

Atom	y (Å)	z (Å)
C1	0.000	-1.132
Cl2	0.000	0.592
H3	0.965	-1.636
H4	-0.965	-1.636

	C1	Cl2	H3	H4
C1		1.7246	1.0887	1.0887
Cl2	1.7246		2.4284	2.4284
H3	1.0887	2.4284		1.9301
H4	1.0887	2.4284	1.9301

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.482		Br2	C1	H4	117.482
H3	C1	H4	124.714

Number	Element	Mulliken
1	C	-0.405
2	Cl	-0.060
3	H	0.232
4	H	0.232

	x	y	z	Total
	0.127	1.322	0.000	1.328
CHELPG
AIM
ESP

	x	y	z
x	1.556	0.013	0.000
y	0.013	4.445	0.000
z	0.000	0.000	2.025

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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