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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	-498.500415
Energy at 298.15K	-498.500235
HF Energy	-498.500415
Nuclear repulsion energy	36.409578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2831	2706	120.34
2	A'	1246	1191	12.53
3	A'	704	673	116.44

Atom	x (Å)	y (Å)
C1	0.046	1.279
Cl2	0.046	-0.539
H3	-1.064	1.483

	C1	Cl2	H3
C1		1.8176	1.1289
Cl2	1.8176		2.3061
H3	1.1289	2.3061

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBE1PBE/6-31G

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	-498.508829
Energy at 298.15K	-498.508658
HF Energy	-498.508829
Nuclear repulsion energy	37.379857

Number	Element	Mulliken
1	C	-0.211
2	Cl	0.042
3	H	0.169

	x	y	z	Total
	-1.733	0.170	0.000	1.741
CHELPG
AIM
ESP

	x	y	z
x	2.126	-0.398	0.000
y	-0.398	4.963	0.000
z	0.000	0.000	1.571

<r²>	30.206
(<r²>)^1/2	5.496

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBE1PBE/6-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")