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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	-498.089350
Energy at 298.15K	-498.089229
HF Energy	-497.833382
Nuclear repulsion energy	38.819907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2992	2843	85.07
2	A'	1249	1187	6.43
3	A'	860	817	120.66

Atom	x (Å)	y (Å)
C1	0.045	1.189
Cl2	0.045	-0.504
H3	-1.038	1.426

	C1	Cl2	H3
C1		1.6925	1.1090
Cl2	1.6925		2.2128
H3	1.1090	2.2128

All results from a given calculation for HCCl (Chloromethylene)

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

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	-498.090332
Energy at 298.15K	-498.090200
HF Energy	-497.859495
Nuclear repulsion energy	38.890610

	C1	Cl2	H3
C1		1.6707	1.0823
Cl2	1.6707		2.4644
H3	1.0823	2.4644

All results from a given calculation for HCCl (Chloromethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")