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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	-498.236774
Energy at 298.15K	-498.236637
HF Energy	-497.854918
Nuclear repulsion energy	38.550059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2911	2824
2	A'	1224	1187
3	A'	811	786

Atom	x (Å)	y (Å)
C1	0.045	1.199
Cl2	0.045	-0.507
H3	-1.041	1.430

	C1	Cl2	H3
C1		1.7059	1.1107
Cl2	1.7059		2.2211
H3	1.1107	2.2211

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD(T)/aug-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	-498.227240
Energy at 298.15K	-498.227089
HF Energy	-497.879246
Nuclear repulsion energy	38.901815

	C1	Cl2	H3
C1		1.6698	1.0829
Cl2	1.6698		2.4684
H3	1.0829	2.4684

All results from a given calculation for HCCl (Chloromethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")