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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	-498.531597
Energy at 298.15K	-498.531448
HF Energy	-498.531597
Nuclear repulsion energy	38.044138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2765	2748	109.63
2	A'	1189	1182	4.72
3	A'	789	785	82.90

Atom	x (Å)	y (Å)
C1	0.047	1.216
Cl2	0.047	-0.513
H3	-1.075	1.417

	C1	Cl2	H3
C1		1.7285	1.1395
Cl2	1.7285		2.2319
H3	1.1395	2.2319

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-498.527477
Energy at 298.15K	-498.527314
HF Energy	-498.527477
Nuclear repulsion energy	38.616062

Number	Element	Mulliken
1	C	-0.149
2	Cl	0.051
3	H	0.098

	x	y	z	Total
	-1.383	-0.717	0.000	1.558
CHELPG
AIM
ESP

	x	y	z
x	2.515	-0.359	0.000
y	-0.359	4.783	0.000
z	0.000	0.000	1.857

<r²>	28.440
(<r²>)^1/2	5.333

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")