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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	-498.143258
Energy at 298.15K	-498.143115
HF Energy	-497.832048
Nuclear repulsion energy	38.093722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2898	2826
2	A'	1225	1194
3	A'	793	774

Atom	x (Å)	y (Å)
C1	0.046	1.214
Cl2	0.046	-0.513
H3	-1.059	1.431

	C1	Cl2	H3
C1		1.7272	1.1260
Cl2	1.7272		2.2361
H3	1.1260	2.2361

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4=FULL/aug-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	-498.134209
Energy at 298.15K	-498.134059
HF Energy	-497.855221
Nuclear repulsion energy	38.410836

	C1	Cl2	H3
C1		1.6914	1.0961
Cl2	1.6914		2.4973
H3	1.0961	2.4973

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")