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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	-498.738072
Energy at 298.15K	-498.737909
HF Energy	-498.738072
Nuclear repulsion energy	37.900934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2775	2759	84.67
2	A'	1207	1200	3.36
3	A'	748	744	79.52

Atom	x (Å)	y (Å)
C1	0.046	1.223
Cl2	0.046	-0.515
H3	-1.063	1.424

	C1	Cl2	H3
C1		1.7379	1.1277
Cl2	1.7379		2.2340
H3	1.1277	2.2340

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/6-31G(2df,p)

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	-498.727718
Energy at 298.15K	-498.727544
HF Energy	-498.727718
Nuclear repulsion energy	38.593352

Number	Element	Mulliken
1	C	-0.156
2	Cl	0.007
3	H	0.149

	x	y	z	Total
	-1.249	-0.521	0.000	1.353
CHELPG
AIM
ESP

	x	y	z
x	2.848	-0.352	0.000
y	-0.352	4.921	0.000
z	0.000	0.000	2.311

<r²>	28.496
(<r²>)^1/2	5.338

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")