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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	-499.461337
Energy at 298.15K
HF Energy	-499.461337
Nuclear repulsion energy	44.956168

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'	3158	3064	5.35	118.10	0.12	0.22
2	A'	1376	1335	11.20	2.94	0.65	0.79
3	A'	832	807	38.48	8.10	0.29	0.45
4	A'	180	175	68.60	0.77	0.26	0.41
5	A"	3320	3221	0.00	55.14	0.75	0.86
6	A"	976	947	0.10	4.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.128	0.000
Cl2	-0.007	-0.590	0.000
H3	0.079	1.628	0.964
H4	0.079	1.628	-0.964

	C1	Cl2	H3	H4
C1		1.7182	1.0890	1.0890
Cl2	1.7182		2.4196	2.4196
H3	1.0890	2.4196		1.9278
H4	1.0890	2.4196	1.9278

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

using model chemistry: B3LYPultrafine/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	-499.461330
Energy at 298.15K
HF Energy	-499.461330
Nuclear repulsion energy	44.966435

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	3161	3067	4.82	117.34	0.13	0.22
2	A₁	1376	1335	11.31
3	A₁	833	808	37.89
4	B₁	129i	125i	72.07
5	B₂	3325	3225	0.02
6	B₂	974	945	0.11

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.590
H3	0.965	-1.631
H4	-0.965	-1.631

	C1	Cl2	H3	H4
C1		1.7174	1.0887	1.0887
Cl2	1.7174		2.4215	2.4215
H3	1.0887	2.4215		1.9306
H4	1.0887	2.4215	1.9306

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.297		Br2	C1	H4	117.297
H3	C1	H4	124.535

Number	Element	Mulliken
1	C	-0.107
2	Cl	-0.052
3	H	0.080
4	H	0.080

	x	y	z	Total
	0.149	1.054	0.000	1.064
CHELPG
AIM
ESP

	x	y	z
x	1.637	0.040	0.000
y	0.040	4.415	0.000
z	0.000	0.000	2.359

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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