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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	-498.123082
Energy at 298.15K	-498.122947
HF Energy	-497.836359
Nuclear repulsion energy	38.419281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2960	2825	89.44
2	A'	1241	1184	11.30
3	A'	816	778	123.96

Atom	x (Å)	y (Å)
C1	0.045	1.204
Cl2	0.045	-0.509
H3	-1.040	1.431

	C1	Cl2	H3
C1		1.7131	1.1086
Cl2	1.7131		2.2230
H3	1.1086	2.2230

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD/TZVP

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	-498.120454
Energy at 298.15K	-498.120309
HF Energy	-497.862808
Nuclear repulsion energy	38.605291

	C1	Cl2	H3
C1		1.6846	1.0816
Cl2	1.6846		2.4784
H3	1.0816	2.4784

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD/TZVP

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")