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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	-498.331203
Energy at 298.15K	-498.331075
HF Energy	-497.860595
Nuclear repulsion energy	38.933690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2974	2974	50.93
2	A'	1245	1245	8.39
3	A'	841	841	94.83

Atom	x (Å)	y (Å)
C1	0.045	1.186
Cl2	0.045	-0.502
H3	-1.031	1.425

	C1	Cl2	H3
C1		1.6880	1.1022
Cl2	1.6880		2.2069
H3	1.1022	2.2069

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD=FULL/cc-pVQZ

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	-498.325854
Energy at 298.15K	-498.325711
HF Energy	-497.885071
Nuclear repulsion energy	39.208729

	C1	Cl2	H3
C1		1.6559	1.0764
Cl2	1.6559		2.4560
H3	1.0764	2.4560

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")