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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	-498.156423
Energy at 298.15K	-498.156302
HF Energy	-497.833373
Nuclear repulsion energy	38.848888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2998	2844	84.19
2	A'	1250	1186	6.49
3	A'	863	819	119.85

Atom	x (Å)	y (Å)
C1	0.045	1.188
Cl2	0.045	-0.503
H3	-1.037	1.426

	C1	Cl2	H3
C1		1.6911	1.1084
Cl2	1.6911		2.2121
H3	1.1084	2.2121

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	-498.157398
Energy at 298.15K	-498.157266
HF Energy	-497.859473
Nuclear repulsion energy	38.918617

	C1	Cl2	H3
C1		1.6694	1.0818
Cl2	1.6694		2.4635
H3	1.0818	2.4635

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^")