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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	-498.286765
Energy at 298.15K	-498.286633
HF Energy	-497.855117
Nuclear repulsion energy	38.771934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2977	2869
2	A'	1233	1189
3	A'	823	793

Atom	x (Å)	y (Å)
C1	0.045	1.192
Cl2	0.045	-0.505
H3	-1.030	1.425

	C1	Cl2	H3
C1		1.6967	1.1000
Cl2	1.6967		2.2090
H3	1.1000	2.2090

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD(T)=FULL/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	-498.278092
Energy at 298.15K	-498.277944
HF Energy	-497.879209
Nuclear repulsion energy	39.087563

	C1	Cl2	H3
C1		1.6620	1.0744
Cl2	1.6620		2.4605
H3	1.0744	2.4605

All results from a given calculation for HCCl (Chloromethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")