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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	-497.890538
Energy at 298.15K	-497.890307
HF Energy	-497.748092
Nuclear repulsion energy	35.454343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2773	2672	130.34
2	A'	1202	1158	8.14
3	A'	611	589	91.71

Atom	x (Å)	y (Å)
C1	0.046	1.318
Cl2	0.046	-0.554
H3	-1.068	1.520

	C1	Cl2	H3
C1		1.8721	1.1327
Cl2	1.8721		2.3551
H3	1.1327	2.3551

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/6-31G

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	-497.899332
Energy at 298.15K	-497.899134
HF Energy	-497.785211
Nuclear repulsion energy	36.558594

	C1	Cl2	H3
C1		1.7904	1.0918
Cl2	1.7904		2.5685
H3	1.0918	2.5685

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/6-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")