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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	-497.863727
Energy at 298.15K	-497.863528
HF Energy	-497.749012
Nuclear repulsion energy	36.005491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2893	2768	113.91
2	A'	1236	1183	11.63
3	A'	665	636	127.38

Atom	x (Å)	y (Å)
C1	0.046	1.295
Cl2	0.046	-0.546
H3	-1.055	1.512

	C1	Cl2	H3
C1		1.8408	1.1223
Cl2	1.8408		2.3336
H3	1.1223	2.3336

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/6-31G

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	-497.879259
Energy at 298.15K	-497.879080
HF Energy	-497.785527
Nuclear repulsion energy	36.788423

	C1	Cl2	H3
C1		1.7789	1.0859
Cl2	1.7789		2.5544
H3	1.0859	2.5544

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/6-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")