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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	-498.134420
Energy at 298.15K	-498.134282
HF Energy	-497.832210
Nuclear repulsion energy	38.180797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2925	2925	65.06
2	A'	1233	1233	5.24
3	A'	807	807	105.50

Atom	x (Å)	y (Å)
C1	0.046	1.211
Cl2	0.046	-0.512
H3	-1.054	1.438

	C1	Cl2	H3
C1		1.7226	1.1232
Cl2	1.7226		2.2384
H3	1.1232	2.2384

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD=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	-498.128409
Energy at 298.15K	-498.128259
HF Energy	-497.855238
Nuclear repulsion energy	38.444119

	C1	Cl2	H3
C1		1.6899	1.0952
Cl2	1.6899		2.4951
H3	1.0952	2.4951

All results from a given calculation for HCCl (Chloromethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")