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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	-498.273371
Energy at 298.15K	-498.273239
HF Energy	-497.853778
Nuclear repulsion energy	38.716966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2940	2817
2	A'	1229	1177
3	A'	826	792

Atom	x (Å)	y (Å)
C1	0.045	1.194
Cl2	0.045	-0.505
H3	-1.033	1.426

	C1	Cl2	H3
C1		1.6990	1.1025
Cl2	1.6990		2.2114
H3	1.1025	2.2114

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD(T)=FULL/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	-498.265444
Energy at 298.15K	-498.265299
HF Energy	-497.878334
Nuclear repulsion energy	39.041727

	C1	Cl2	H3
C1		1.6640	1.0758
Cl2	1.6640		2.4631
H3	1.0758	2.4631

All results from a given calculation for HCCl (Chloromethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")