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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	-499.253537
Energy at 298.15K
HF Energy	-499.166308
Nuclear repulsion energy	45.056204

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'	3196	3062	6.53	116.46	0.12	0.22
2	A'	1405	1346	12.15	2.92	0.66	0.80
3	A'	848	813	38.92	7.62	0.30	0.46
4	A'	269	257	65.04	1.14	0.16	0.28
5	A"	3355	3215	0.00	54.14	0.75	0.86
6	A"	995	953	0.06	4.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.126	0.000
Cl2	-0.010	-0.588	0.000
H3	0.113	1.622	0.960
H4	0.113	1.622	-0.960

	C1	Cl2	H3	H4
C1		1.7143	1.0875	1.0875
Cl2	1.7143		2.4131	2.4131
H3	1.0875	2.4131		1.9198
H4	1.0875	2.4131	1.9198

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

using model chemistry: B2PLYP=FULLultrafine/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	-499.253507
Energy at 298.15K
HF Energy	-499.166254
Nuclear repulsion energy	45.083049

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	3202	3068	5.36	115.05	0.12	0.22
2	A₁	1405	1347	12.45
3	A₁	852	816	37.60
4	B₁	192i	184i	72.41
5	B₂	3363	3223	0.07
6	B₂	989	948	0.08

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.588
H3	0.962	-1.629
H4	-0.962	-1.629

	C1	Cl2	H3	H4
C1		1.7123	1.0869	1.0869
Cl2	1.7123		2.4174	2.4174
H3	1.0869	2.4174		1.9246
H4	1.0869	2.4174	1.9246

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.146		Br2	C1	H4	117.146
H3	C1	H4	123.933

Number	Element	Mulliken
1	C	-0.116
2	Cl	-0.056
3	H	0.086
4	H	0.086

	x	y	z	Total
	0.213	1.086	0.000	1.106
CHELPG
AIM
ESP

	x	y	z
x	1.624	0.057	0.000
y	0.057	4.349	0.002
z	0.000	0.002	2.331

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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