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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	-498.148045
Energy at 298.15K	-498.147925
HF Energy	-497.831589
Nuclear repulsion energy	38.820352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2999	2840	80.04
2	A'	1289	1220	5.66
3	A'	859	814	120.41

Atom	x (Å)	y (Å)
C1	0.045	1.188
Cl2	0.045	-0.504
H3	-1.034	1.436

	C1	Cl2	H3
C1		1.6920	1.1073
Cl2	1.6920		2.2202
H3	1.1073	2.2202

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2=FULL/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	-498.149437
Energy at 298.15K	-498.149302
HF Energy	-497.857206
Nuclear repulsion energy	38.885016

	C1	Cl2	H3
C1		1.6711	1.0821
Cl2	1.6711		2.4636
H3	1.0821	2.4636

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")