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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	-959.101835
Energy at 298.15K
HF Energy	-959.101835
Nuclear repulsion energy	126.107576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3161	0.42
2	A₁	775	742	8.83
3	A₁	319	305	0.30
4	B₁	320i	306i	59.93
5	B₂	1264	1209	54.11
6	B₂	953	912	170.76

Atom	y (Å)	z (Å)
C1	0.000	0.666
H2	0.000	1.743
Cl3	1.473	-0.169
Cl4	-1.473	-0.169

	C1	H2	Cl3	Cl4
C1		1.0775	1.6926	1.6926
H2	1.0775		2.4133	2.4133
Cl3	1.6926	2.4133		2.9452
Cl4	1.6926	2.4133	2.9452

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

using model chemistry: B1B95/6-31+G**

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	-959.102326
Energy at 298.15K	-959.103097
HF Energy	-959.102326
Nuclear repulsion energy	125.976613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3127	0.83
2	A'	778	744	13.14
3	A'	434	415	33.22
4	A'	311	297	1.52
5	A"	1269	1213	47.00
6	A"	928	887	192.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.685	0.000
H2	-0.434	1.669	0.000
Cl3	0.011	-0.170	1.470
Cl4	0.011	-0.170	-1.470

	C1	H2	Cl3	Cl4
C1		1.0801	1.7001	1.7001
H2	1.0801		2.3958	2.3958
Cl3	1.7001	2.3958		2.9393
Cl4	1.7001	2.3958	2.9393

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.538		Cl3	C1	Cl4	120.923
Cl4	C1	H2	119.538

Number	Element	Mulliken
1	C	-0.383
2	H	0.232
3	Cl	0.075
4	Cl	0.075

	x	y	z	Total
	0.000	0.000	0.956	0.956
CHELPG
AIM
ESP

<r²>	99.569
(<r²>)^1/2	9.978

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

using model chemistry: B1B95/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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