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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	-498.046006
Energy at 298.15K	-498.045884
HF Energy	-497.797079
Nuclear repulsion energy	38.745981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3003	2829	89.48
2	A'	1300	1225	7.96
3	A'	856	807	122.17

Atom	x (Å)	y (Å)
C1	0.045	1.190
Cl2	0.045	-0.505
H3	-1.036	1.439

	C1	Cl2	H3
C1		1.6953	1.1092
Cl2	1.6953		2.2242
H3	1.1092	2.2242

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2=FULL/6-31G*

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	-498.050461
Energy at 298.15K	-498.050328
HF Energy	-497.825458
Nuclear repulsion energy	38.888864

	C1	Cl2	H3
C1		1.6708	1.0822
Cl2	1.6708		2.4647
H3	1.0822	2.4647

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2=FULL/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")