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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	-498.121923
Energy at 298.15K	-498.121785
HF Energy	-497.826733
Nuclear repulsion energy	38.137545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2902	2795
2	A'	1224	1179
3	A'	814	784

Atom	x (Å)	y (Å)
C1	0.046	1.212
Cl2	0.046	-0.512
H3	-1.060	1.435

	C1	Cl2	H3
C1		1.7242	1.1279
Cl2	1.7242		2.2390
H3	1.1279	2.2390

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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	-498.115195
Energy at 298.15K	-498.115047
HF Energy	-497.851418
Nuclear repulsion energy	38.454481

	C1	Cl2	H3
C1		1.6889	1.0984
Cl2	1.6889		2.4951
H3	1.0984	2.4951

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")