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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	-20.629503
Energy at 298.15K	-20.629380
HF Energy	-20.629503
Nuclear repulsion energy	12.186002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	2909	98.15
2	A'	1326	1191	15.76
3	A'	850	763	152.29

Atom	x (Å)	y (Å)
C1	0.045	1.210
Cl2	0.045	-0.512
H3	-1.028	1.450

	C1	Cl2	H3
C1		1.7223	1.0988
Cl2	1.7223		2.2359
H3	1.0988	2.2359

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/CEP-31G*

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	-20.653660
Energy at 298.15K	-20.653529
HF Energy	-20.653660
Nuclear repulsion energy	12.139263

Number	Element	Mulliken
1	C	-0.056
2	Cl	-0.083
3	H	0.139

	x	y	z	Total
	-1.826	-0.073	0.000	1.828
CHELPG
AIM
ESP

	x	y	z
x	1.924	-0.316	0.000
y	-0.316	4.475	0.000
z	0.000	0.000	1.902

<r²>	22.512
(<r²>)^1/2	4.745

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/CEP-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")