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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	-498.176931
Energy at 298.15K	-498.176791
HF Energy	-497.836310
Nuclear repulsion energy	38.329916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2928	2799
2	A'	1227	1173
3	A'	805	769

Atom	x (Å)	y (Å)
C1	0.045	1.207
Cl2	0.045	-0.510
H3	-1.042	1.432

	C1	Cl2	H3
C1		1.7173	1.1106
Cl2	1.7173		2.2262
H3	1.1106	2.2262

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD(T)=FULL/TZVP

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	-498.171561
Energy at 298.15K	-498.171414
HF Energy	-497.862802
Nuclear repulsion energy	38.598489

	C1	Cl2	H3
C1		1.6849	1.0823
Cl2	1.6849		2.4785
H3	1.0823	2.4785

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")