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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	-498.228250
Energy at 298.15K	-498.228114
HF Energy	-497.853602
Nuclear repulsion energy	38.541465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2909	2836
2	A'	1224	1193
3	A'	816	796

Atom	x (Å)	y (Å)
C1	0.045	1.199
Cl2	0.045	-0.507
H3	-1.042	1.428

	C1	Cl2	H3
C1		1.7065	1.1107
Cl2	1.7065		2.2194
H3	1.1107	2.2194

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD(T)/cc-pVTZ

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	-498.219464
Energy at 298.15K	-498.219316
HF Energy	-497.878356
Nuclear repulsion energy	38.892305

	C1	Cl2	H3
C1		1.6702	1.0825
Cl2	1.6702		2.4698
H3	1.0825	2.4698

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")