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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	-493.252897
Energy at 298.15K	-493.252735
HF Energy	-493.252897
Nuclear repulsion energy	36.112832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3005	2681	76.97
2	A'	1313	1172	13.19
3	A'	841	751	88.19

Atom	x (Å)	y (Å)
C1	0.048	1.292
Cl2	0.048	-0.541
H3	-1.106	1.437

	C1	Cl2	H3
C1		1.8324	1.1637
Cl2	1.8324		2.2903
H3	1.1637	2.2903

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/STO-3G

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	-493.250158
Energy at 298.15K	-493.249977
HF Energy	-493.250158
Nuclear repulsion energy	36.845877

Number	Element	Mulliken
1	C	0.046
2	Cl	-0.106
3	H	0.060

	x	y	z	Total
	-1.249	0.627	0.000	1.397
CHELPG
AIM
ESP

	x	y	z
x	0.853	-0.377	0.000
y	-0.377	2.770	0.000
z	0.000	0.000	0.809

<r²>	29.216
(<r²>)^1/2	5.405

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/STO-3G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")