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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	-498.234920
Energy at 298.15K	-498.234784
HF Energy	-497.854883
Nuclear repulsion energy	38.594303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2909	2831
2	A'	1228	1195
3	A'	812	791

Atom	x (Å)	y (Å)
C1	0.045	1.197
Cl2	0.045	-0.506
H3	-1.043	1.425

	C1	Cl2	H3
C1		1.7039	1.1113
Cl2	1.7039		2.2163
H3	1.1113	2.2163

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4/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	-498.224791
Energy at 298.15K	-498.224643
HF Energy	-497.879246
Nuclear repulsion energy	38.923111

	C1	Cl2	H3
C1		1.6688	1.0821
Cl2	1.6688		2.4688
H3	1.0821	2.4688

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")