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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	-499.207374
Energy at 298.15K
HF Energy	-499.207374
Nuclear repulsion energy	44.989433

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'	3103	3084	6.39	126.86	0.07	0.13
2	A'	1349	1341	8.19	0.99	0.75	0.86
3	A'	834	829	30.80	9.06	0.11	0.20
4	A'	230	228	70.10	0.68	0.75	0.86
5	A"	3266	3247	0.05	51.25	0.75	0.86
6	A"	959	953	0.14	1.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.126	0.000
Cl2	-0.000	-0.589	0.000
H3	0.000	1.629	0.970
H4	0.000	1.629	-0.970

	C1	Cl2	H3	H4
C1		1.7148	1.0932	1.0932
Cl2	1.7148		2.4211	2.4211
H3	1.0932	2.4211		1.9410
H4	1.0932	2.4211	1.9410

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

using model chemistry: PBEPBEultrafine/aug-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	-499.207373
Energy at 298.15K
HF Energy	-499.207373
Nuclear repulsion energy	44.989580

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	3102	3083	6.40	127.00	0.07	0.13
2	A₁	1350	1342	8.23
3	A₁	834	829	30.74
4	B₁	233	232	70.04
5	B₂	3265	3245	0.05
6	B₂	959	953	0.15

Atom	y (Å)	z (Å)
C1	0.000	-1.126
Cl2	0.000	0.589
H3	0.970	-1.630
H4	-0.970	-1.630

	C1	Cl2	H3	H4
C1		1.7147	1.0933	1.0933
Cl2	1.7147		2.4217	2.4217
H3	1.0933	2.4217		1.9401
H4	1.0933	2.4217	1.9401

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.409		Br2	C1	H4	117.409
H3	C1	H4	125.183

Number	Element	Mulliken
1	C	0.296
2	Cl	0.013
3	H	-0.154
4	H	-0.154

	x	y	z	Total
	0.001	1.007	0.000	1.007
CHELPG
AIM
ESP

<r²>	32.587
(<r²>)^1/2	5.709

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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