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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	-498.119176
Energy at 298.15K	-498.119041
HF Energy	-497.826721
Nuclear repulsion energy	38.183526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2905	2804
2	A'	1231	1188
3	A'	818	790

Atom	x (Å)	y (Å)
C1	0.046	1.211
Cl2	0.046	-0.511
H3	-1.061	1.429

	C1	Cl2	H3
C1		1.7221	1.1281
Cl2	1.7221		2.2340
H3	1.1281	2.2340

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4=FULL/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	-498.112823
Energy at 298.15K	-498.112678
HF Energy	-497.851425
Nuclear repulsion energy	38.483855

	C1	Cl2	H3
C1		1.6875	1.0976
Cl2	1.6875		2.4950
H3	1.0976	2.4950

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")