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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-498.802533
Energy at 298.15K	-498.802383
HF Energy	-498.802533
Nuclear repulsion energy	38.239862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2900	2799	85.44
2	A'	1227	1185	11.93
3	A'	776	749	111.61

Atom	x (Å)	y (Å)
C1	0.045	1.211
Cl2	0.045	-0.511
H3	-1.044	1.429

	C1	Cl2	H3
C1		1.7223	1.1112
Cl2	1.7223		2.2253
H3	1.1112	2.2253

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/TZVP

States and conformations

State 1 (¹A^')

State 2 (³A^")

	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	-498.797848
Energy at 298.15K	-498.797689
HF Energy	-498.797848
Nuclear repulsion energy	38.670131

Number	Element	Mulliken
1	C	-0.122
2	Cl	0.017
3	H	0.105

	x	y	z	Total
	-1.609	-0.658	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	2.706	-0.265	0.000
y	-0.265	5.031	0.000
z	0.000	0.000	2.304

<r²>	28.593
(<r²>)^1/2	5.347

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/TZVP

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")