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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	-497.014549
Energy at 298.15K
HF Energy	-497.014549
Nuclear repulsion energy	43.261322

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'	3194	3082	2.60	93.94	0.13	0.22
2	A'	1406	1356	17.75	3.04	0.69	0.82
3	A'	709	684	45.11	11.46	0.37	0.54
4	A'	313	302	104.45	2.18	0.08	0.14
5	A"	3369	3251	0.02	42.95	0.75	0.86
6	A"	969	935	0.19	9.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	1.194	0.000
Cl2	-0.012	-0.616	0.000
H3	0.143	1.655	0.962
H4	0.143	1.655	-0.962

	C1	Cl2	H3	H4
C1		1.8104	1.0779	1.0779
Cl2	1.8104		2.4714	2.4714
H3	1.0779	2.4714		1.9241
H4	1.0779	2.4714	1.9241

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

using model chemistry: B3LYPultrafine/3-21G

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	-497.014484
Energy at 298.15K
HF Energy	-497.014484
Nuclear repulsion energy	43.314687

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	3205	3092	1.50	91.92	0.13	0.22
2	A₁	1401	1352	19.56
3	A₁	710	685	42.12
4	B₁	224i	216i	130.46
5	B₂	3385	3266	0.05
6	B₂	958	925	0.27

Atom	y (Å)	z (Å)
C1	0.000	-1.190
Cl2	0.000	0.616
H3	0.967	-1.665
H4	-0.967	-1.665

	C1	Cl2	H3	H4
C1		1.8064	1.0767	1.0767
Cl2	1.8064		2.4770	2.4770
H3	1.0767	2.4770		1.9335
H4	1.0767	2.4770	1.9335

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.308		Br2	C1	H4	115.308
H3	C1	H4	126.380

Number	Element	Mulliken
1	C	-0.533
2	Cl	0.037
3	H	0.248
4	H	0.248

	x	y	z	Total
	0.358	1.633	0.000	1.672
CHELPG
AIM
ESP

	x	y	z
x	0.993	0.077	0.000
y	0.077	4.332	0.000
z	0.000	0.000	1.870

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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