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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	-498.112768
Energy at 298.15K	-498.112636
HF Energy	-497.826856
Nuclear repulsion energy	38.251984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2931	2931	96.88
2	A'	1237	1237	5.08
3	A'	828	828	107.12

Atom	x (Å)	y (Å)
C1	0.046	1.208
Cl2	0.046	-0.511
H3	-1.056	1.435

	C1	Cl2	H3
C1		1.7185	1.1255
Cl2	1.7185		2.2366
H3	1.1255	2.2366

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD=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	-498.108846
Energy at 298.15K	-498.108700
HF Energy	-497.851442
Nuclear repulsion energy	38.492352

	C1	Cl2	H3
C1		1.6872	1.0968
Cl2	1.6872		2.4944
H3	1.0968	2.4944

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")