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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	-498.073396
Energy at 298.15K	-498.073269
HF Energy	-497.802367
Nuclear repulsion energy	38.623570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3003	2830	81.34
2	A'	1268	1195	12.03
3	A'	840	792	139.68

Atom	x (Å)	y (Å)
C1	0.045	1.196
Cl2	0.045	-0.507
H3	-1.034	1.439

	C1	Cl2	H3
C1		1.7022	1.1063
Cl2	1.7022		2.2250
H3	1.1063	2.2250

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCD/6-31+G**

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	-498.072024
Energy at 298.15K	-498.071888
HF Energy	-497.829510
Nuclear repulsion energy	38.767157

	C1	Cl2	H3
C1		1.6766	1.0802
Cl2	1.6766		2.4749
H3	1.0802	2.4749

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCD/6-31+G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")