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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	-498.054616
Energy at 298.15K	-498.054495
HF Energy	-497.798981
Nuclear repulsion energy	38.789531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	2827	93.72
2	A'	1288	1204	8.42
3	A'	857	801	121.45

Atom	x (Å)	y (Å)
C1	0.045	1.190
Cl2	0.045	-0.504
H3	-1.034	1.429

	C1	Cl2	H3
C1		1.6945	1.1054
Cl2	1.6945		2.2144
H3	1.1054	2.2144

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2=FULL/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	-498.058590
Energy at 298.15K	-498.058460
HF Energy	-497.827566
Nuclear repulsion energy	38.931464

	C1	Cl2	H3
C1		1.6696	1.0775
Cl2	1.6696		2.4603
H3	1.0775	2.4603

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2=FULL/6-31G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")