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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	-498.093104
Energy at 298.15K	-498.092977
HF Energy	-497.836307
Nuclear repulsion energy	38.724193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3010	2853	80.52
2	A'	1244	1180	12.94
3	A'	842	798	130.24

Atom	x (Å)	y (Å)
C1	0.045	1.193
Cl2	0.045	-0.505
H3	-1.036	1.423

	C1	Cl2	H3
C1		1.6983	1.1051
Cl2	1.6983		2.2106
H3	1.1051	2.2106

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/TZVP

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	-498.093779
Energy at 298.15K	-498.093642
HF Energy	-497.862732
Nuclear repulsion energy	38.765613

	C1	Cl2	H3
C1		1.6774	1.0793
Cl2	1.6774		2.4680
H3	1.0793	2.4680

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/TZVP

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")