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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	-498.127548
Energy at 298.15K	-498.127415
HF Energy	-497.833337
Nuclear repulsion energy	38.451087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2913	2825
2	A'	1234	1197
3	A'	824	799

Atom	x (Å)	y (Å)
C1	0.046	1.202
Cl2	0.046	-0.508
H3	-1.047	1.430

	C1	Cl2	H3
C1		1.7101	1.1160
Cl2	1.7101		2.2251
H3	1.1160	2.2251

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4/6-311G**

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	-498.122335
Energy at 298.15K	-498.122195
HF Energy	-497.859559
Nuclear repulsion energy	38.721851

	C1	Cl2	H3
C1		1.6781	1.0859
Cl2	1.6781		2.4755
H3	1.0859	2.4755

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4/6-311G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")