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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	-498.061257
Energy at 298.15K	-498.061136
HF Energy	-497.802289
Nuclear repulsion energy	38.898489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	2856	73.92
2	A'	1271	1194	14.07
3	A'	861	809	134.08

Atom	x (Å)	y (Å)
C1	0.045	1.186
Cl2	0.045	-0.503
H3	-1.031	1.431

	C1	Cl2	H3
C1		1.6891	1.1031
Cl2	1.6891		2.2132
H3	1.1031	2.2132

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2=FULL/6-31+G**

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	-498.063387
Energy at 298.15K	-498.063256
HF Energy	-497.829407
Nuclear repulsion energy	38.954655

	C1	Cl2	H3
C1		1.6682	1.0779
Cl2	1.6682		2.4627
H3	1.0779	2.4627

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")