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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	-492.457622
Energy at 298.15K	-492.457478
HF Energy	-492.406009
Nuclear repulsion energy	36.488510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	2759	56.75
2	A'	1355	1182	16.79
3	A'	887	774	107.43

Atom	x (Å)	y (Å)
C1	0.048	1.276
Cl2	0.048	-0.535
H3	-1.094	1.447

	C1	Cl2	H3
C1		1.8110	1.1541
Cl2	1.8110		2.2876
H3	1.1541	2.2876

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/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	-492.478600
Energy at 298.15K	-492.478444
HF Energy	-492.446920
Nuclear repulsion energy	36.979479

	C1	Cl2	H3
C1		1.7673	1.1030
Cl2	1.7673		2.5270
H3	1.1030	2.5270

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/STO-3G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")