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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	-493.975131
Energy at 298.15K
HF Energy	-493.975131
Nuclear repulsion energy	43.395050

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'	3269	3269	1.65	41.29	0.14	0.25
2	A'	1471	1471	16.53	8.04	0.75	0.86
3	A'	855	855	35.89	8.25	0.34	0.51
4	A'	640	640	19.04	2.16	0.16	0.27
5	A"	3476	3476	0.04	24.47	0.75	0.86
6	A"	1030	1030	2.24	6.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.184	0.000
Cl2	-0.025	-0.611	0.000
H3	0.287	1.639	0.959
H4	0.287	1.639	-0.959

	C1	Cl2	H3	H4
C1		1.7943	1.1066	1.1066
Cl2	1.7943		2.4651	2.4651
H3	1.1066	2.4651		1.9187
H4	1.1066	2.4651	1.9187

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

using model chemistry: B97D3/STO-3G

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	-493.973890
Energy at 298.15K
HF Energy	-493.973890
Nuclear repulsion energy	43.552436

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	3313	3313	2.52	38.33	0.14	0.25
2	A₁	1453	1453	22.61
3	A₁	867	867	32.23
4	B₁	488i	488i	48.57
5	B₂	3531	3531	0.88
6	B₂	993	993	2.05

Atom	y (Å)	z (Å)
C1	0.000	-1.171
Cl2	0.000	0.611
H3	0.977	-1.679
H4	-0.977	-1.679

	C1	Cl2	H3	H4
C1		1.7823	1.1008	1.1008
Cl2	1.7823		2.4892	2.4892
H3	1.1008	2.4892		1.9540
H4	1.1008	2.4892	1.9540

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.277		Br2	C1	H4	114.277
H3	C1	H4	120.208

Number	Element	Mulliken
1	C	-0.085
2	Cl	-0.114
3	H	0.099
4	H	0.099

	x	y	z	Total
	0.421	1.612	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	0.417	0.109	0.000
y	0.109	2.547	0.000
z	0.000	0.000	0.910

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

using model chemistry: B97D3/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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