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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	-498.219085
Energy at 298.15K	-498.218952
HF Energy	-497.855032
Nuclear repulsion energy	38.663207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2950	2820	51.83
2	A'	1237	1182	7.11
3	A'	823	787	97.06

Atom	x (Å)	y (Å)
C1	0.045	1.195
Cl2	0.045	-0.506
H3	-1.036	1.432

	C1	Cl2	H3
C1		1.7005	1.1071
Cl2	1.7005		2.2189
H3	1.1071	2.2189

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD/aug-cc-pVTZ

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	-498.212817
Energy at 298.15K	-498.212670
HF Energy	-497.879252
Nuclear repulsion energy	38.945381

	C1	Cl2	H3
C1		1.6679	1.0809
Cl2	1.6679		2.4670
H3	1.0809	2.4670

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")