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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	-498.067909
Energy at 298.15K	-498.067782
HF Energy	-497.799036
Nuclear repulsion energy	38.531155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2986	2800	99.60
2	A'	1282	1202	6.78
3	A'	838	786	126.74

Atom	x (Å)	y (Å)
C1	0.045	1.199
Cl2	0.045	-0.508
H3	-1.037	1.438

	C1	Cl2	H3
C1		1.7067	1.1086
Cl2	1.7067		2.2264
H3	1.1086	2.2264

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCD/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	-498.067941
Energy at 298.15K	-498.067805
HF Energy	-497.827660
Nuclear repulsion energy	38.748087

	C1	Cl2	H3
C1		1.6779	1.0798
Cl2	1.6779		2.4727
H3	1.0798	2.4727

All results from a given calculation for HCCl (Chloromethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")