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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	-497.371877
Energy at 298.15K	-497.371737
HF Energy	-497.371877
Nuclear repulsion energy	38.665251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2796	2754	85.69
2	A'	1186	1168	16.39
3	A'	823	811	98.56

Atom	x (Å)	y (Å)
C1	0.046	1.193
Cl2	0.046	-0.504
H3	-1.061	1.414

	C1	Cl2	H3
C1		1.6978	1.1289
Cl2	1.6978		2.2148
H3	1.1289	2.2148

All results from a given calculation for HCCl (Chloromethylene)

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

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	-497.366344
Energy at 298.15K	-497.366189
HF Energy	-497.366344
Nuclear repulsion energy	39.202350

Number	Element	Mulliken
1	C	-0.365
2	Cl	0.195
3	H	0.171

	x	y	z	Total
	-1.679	-0.990	0.000	1.949
CHELPG
AIM
ESP

	x	y	z
x	3.052	-0.094	0.000
y	-0.094	5.362	0.000
z	0.000	0.000	2.463

<r²>	28.363
(<r²>)^1/2	5.326

All results from a given calculation for HCCl (Chloromethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")