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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	-498.215761
Energy at 298.15K	-498.215630
HF Energy	-497.855044
Nuclear repulsion energy	38.728039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2961	2834	49.31
2	A'	1242	1188	7.22
3	A'	828	792	106.63

Atom	x (Å)	y (Å)
C1	0.045	1.192
Cl2	0.045	-0.505
H3	-1.036	1.430

	C1	Cl2	H3
C1		1.6974	1.1064
Cl2	1.6974		2.2164
H3	1.1064	2.2164

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCD/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	-498.208895
Energy at 298.15K	-498.208750
HF Energy	-497.879264
Nuclear repulsion energy	38.937254

	C1	Cl2	H3
C1		1.6683	1.0801
Cl2	1.6683		2.4690
H3	1.0801	2.4690

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")