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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	-20.680096
Energy at 298.15K	-20.679911
HF Energy	-20.582067
Nuclear repulsion energy	11.482022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2893	2795	189.55
2	A'	1203	1162	24.85
3	A'	701	678	124.75

Atom	x (Å)	y (Å)
C1	0.047	1.297
Cl2	0.047	-0.547
H3	-1.070	1.511

	C1	Cl2	H3
C1		1.8431	1.1375
Cl2	1.8431		2.3414
H3	1.1375	2.3414

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/CEP-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	-20.692319
Energy at 298.15K	-20.692145
HF Energy	-20.615221
Nuclear repulsion energy	11.623837

	C1	Cl2	H3
C1		1.7924	1.1022
Cl2	1.7924		2.5777
H3	1.1022	2.5777

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/CEP-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")