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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	-498.179894
Energy at 298.15K	-498.179771
HF Energy	-497.853647
Nuclear repulsion energy	38.944052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2983	2832	61.56
2	A'	1244	1181	9.13
3	A'	853	810	99.17

Atom	x (Å)	y (Å)
C1	0.045	1.186
Cl2	0.045	-0.502
H3	-1.035	1.418

	C1	Cl2	H3
C1		1.6874	1.1051
Cl2	1.6874		2.2031
H3	1.1051	2.2031

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/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	-498.175968
Energy at 298.15K	-498.175830
HF Energy	-497.878280
Nuclear repulsion energy	39.076914

	C1	Cl2	H3
C1		1.6621	1.0787
Cl2	1.6621		2.4588
H3	1.0787	2.4588

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")