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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	-495.495809
Energy at 298.15K	-495.495646
HF Energy	-495.495809
Nuclear repulsion energy	37.952830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2790	62.89
2	A'	1340	1210	14.00
3	A'	727	656	147.23

Atom	x (Å)	y (Å)
C1	0.044	1.219
Cl2	0.044	-0.517
H3	-1.020	1.483

	C1	Cl2	H3
C1		1.7363	1.0965
Cl2	1.7363		2.2663
H3	1.0965	2.2663

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/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	-495.532032
Energy at 298.15K	-495.531884
HF Energy	-495.532032
Nuclear repulsion energy	38.428080

Number	Element	Mulliken
1	C	-0.159
2	Cl	-0.046
3	H	0.205

	x	y	z	Total
	-1.823	0.048	0.000	1.824
CHELPG
AIM
ESP

	x	y	z
x	2.012	-0.448	0.000
y	-0.448	4.237	0.000
z	0.000	0.000	1.820

<r²>	28.934
(<r²>)^1/2	5.379

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/3-21G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")