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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	-495.071384
Energy at 298.15K	-495.071215
HF Energy	-495.071384
Nuclear repulsion energy	37.842175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2627	2580	110.07
2	A'	1227	1205	16.75
3	A'	733	720	91.89

Atom	x (Å)	y (Å)
C1	0.047	1.221
Cl2	0.047	-0.515
H3	-1.081	1.436

	C1	Cl2	H3
C1		1.7363	1.1487
Cl2	1.7363		2.2543
H3	1.1487	2.2543

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: LSDA/3-21G*

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	-495.072692
Energy at 298.15K	-495.072533
HF Energy	-495.072692
Nuclear repulsion energy	39.054578

Number	Element	Mulliken
1	C	-0.287
2	Cl	0.085
3	H	0.203

	x	y	z	Total
	-1.586	-0.701	0.000	1.734
CHELPG
AIM
ESP

	x	y	z
x	2.361	-0.417	0.000
y	-0.417	4.599	0.000
z	0.000	0.000	1.751

<r²>	28.822
(<r²>)^1/2	5.369

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: LSDA/3-21G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")