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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₁
1	2	yes	CS	²A^'

	hartrees
Energy at 0K	-959.076412
Energy at 298.15K
HF Energy	-959.076412
Nuclear repulsion energy	124.282940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3171	0.01
2	A₁	709	707	6.91
3	A₁	295	294	0.23
4	B₁	353i	352i	42.61
5	B₂	1187	1183	42.19
6	B₂	843	840	159.57

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.756
Cl3	1.495	-0.171
Cl4	-1.495	-0.171

	C1	H2	Cl3	Cl4
C1		1.0806	1.7181	1.7181
H2	1.0806		2.4390	2.4390
Cl3	1.7181	2.4390		2.9906
Cl4	1.7181	2.4390	2.9906

All results from a given calculation for CHCl₂ (dichloromethyl radical)

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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	-959.077223
Energy at 298.15K	-959.077933
HF Energy	-959.077223
Nuclear repulsion energy	124.016440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3127	1.29
2	A'	719	717	13.07
3	A'	456	454	23.26
4	A'	289	288	0.41
5	A"	1191	1187	32.72
6	A"	805	803	183.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.702	0.000
H2	-0.498	1.658	0.000
Cl3	0.012	-0.173	1.492
Cl4	0.012	-0.173	-1.492

	C1	H2	Cl3	Cl4
C1		1.0841	1.7299	1.7299
H2	1.0841		2.4168	2.4168
Cl3	1.7299	2.4168		2.9847
Cl4	1.7299	2.4168	2.9847

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.506		Cl3	C1	Cl4	120.988
Cl4	C1	H2	119.506

Number	Element	Mulliken
1	C	-0.116
2	H	0.148
3	Cl	-0.016
4	Cl	-0.016

	x	y	z	Total
	0.000	0.000	0.823	0.823
CHELPG
AIM
ESP

<r²>	102.009
(<r²>)^1/2	10.100

All results from a given calculation for CHCl2 (dichloromethyl radical)

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for CHCl₂ (dichloromethyl radical)