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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	-495.534631
Energy at 298.15K	-495.534397
HF Energy	-495.382868
Nuclear repulsion energy	34.898208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2741	2683
2	A'	1202	1176
3	A'	602	590

Atom	x (Å)	y (Å)
C1	0.047	1.346
Cl2	0.047	-0.564
H3	-1.073	1.503

	C1	Cl2	H3
C1		1.9098	1.1308
Cl2	1.9098		2.3503
H3	1.1308	2.3503

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4=FULL/3-21G

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	-495.538983
Energy at 298.15K	-495.538764
HF Energy	-495.416522
Nuclear repulsion energy	36.125320

	C1	Cl2	H3
C1		1.8166	1.0884
Cl2	1.8166		2.5732
H3	1.0884	2.5732

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4=FULL/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")