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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	-495.710777
Energy at 298.15K	-495.710600
HF Energy	-495.495428
Nuclear repulsion energy	37.647755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2849	2662	90.49
2	A'	1284	1200	12.52
3	A'	706	659	131.22

Atom	x (Å)	y (Å)
C1	0.046	1.229
Cl2	0.046	-0.520
H3	-1.047	1.475

	C1	Cl2	H3
C1		1.7492	1.1196
Cl2	1.7492		2.2745
H3	1.1196	2.2745

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CISD/3-21G*

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	-495.727374
Energy at 298.15K	-495.727216
HF Energy	-495.531907
Nuclear repulsion energy	38.323282

	C1	Cl2	H3
C1		1.6984	1.0835
Cl2	1.6984		2.4898
H3	1.0835	2.4898

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CISD/3-21G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")