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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	-498.255859
Energy at 298.15K	-498.255731
HF Energy	-497.853814
Nuclear repulsion energy	38.814091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2975	2820	60.68
2	A'	1243	1179	8.00
3	A'	837	794	96.14

Atom	x (Å)	y (Å)
C1	0.045	1.190
Cl2	0.045	-0.504
H3	-1.029	1.426

	C1	Cl2	H3
C1		1.6945	1.0996
Cl2	1.6945		2.2092
H3	1.0996	2.2092

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD=FULL/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	-498.251186
Energy at 298.15K	-498.251045
HF Energy	-497.878315
Nuclear repulsion energy	39.083378

	C1	Cl2	H3
C1		1.6623	1.0734
Cl2	1.6623		2.4609
H3	1.0734	2.4609

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")