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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	-499.417483
Energy at 298.15K
HF Energy	-499.417483
Nuclear repulsion energy	44.582113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3081	6.06
2	A'	1333	1336	11.05
3	A'	795	796	35.44
4	A'	206	206	65.90
5	A"	3237	3242	0.35
6	A"	949	951	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.139	0.000
Cl2	-0.008	-0.595	0.000
H3	0.096	1.637	0.971
H4	0.096	1.637	-0.971

	C1	Cl2	H3	H4
C1		1.7338	1.0961	1.0961
Cl2	1.7338		2.4363	2.4363
H3	1.0961	2.4363		1.9415
H4	1.0961	2.4363	1.9415

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

using model chemistry: BLYP/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	-499.417470
Energy at 298.15K
HF Energy	-499.417470
Nuclear repulsion energy	44.598819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	3086	5.31
2	A₁	1333	1335	11.21
3	A₁	797	798	34.68
4	B₁	149i	149i	70.60
5	B₂	3243	3249	0.17
6	B₂	946	947	0.12

Atom	y (Å)	z (Å)
C1	0.000	-1.138
Cl2	0.000	0.595
H3	0.973	-1.642
H4	-0.973	-1.642

	C1	Cl2	H3	H4
C1		1.7326	1.0956	1.0956
Cl2	1.7326		2.4389	2.4389
H3	1.0956	2.4389		1.9457
H4	1.0956	2.4389	1.9457

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.041		Br2	C1	H4	117.041
H3	C1	H4	124.657

Number	Element	Mulliken
1	C	-0.092
2	Cl	-0.040
3	H	0.066
4	H	0.066

	x	y	z	Total
	0.177	0.935	0.000	0.951
CHELPG
AIM
ESP

	x	y	z
x	1.657	0.050	0.000
y	0.050	4.583	0.000
z	0.000	0.000	2.420

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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