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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	-495.529055
Energy at 298.15K	-495.528811
HF Energy	-495.382831
Nuclear repulsion energy	34.800492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2745	2660	105.89
2	A'	1199	1162	7.85
3	A'	586	568	82.05

Atom	x (Å)	y (Å)
C1	0.047	1.350
Cl2	0.047	-0.565
H3	-1.071	1.513

	C1	Cl2	H3
C1		1.9155	1.1298
Cl2	1.9155		2.3602
H3	1.1298	2.3602

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/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	-495.534602
Energy at 298.15K	-495.534375
HF Energy	-495.416448
Nuclear repulsion energy	36.053322

	C1	Cl2	H3
C1		1.8206	1.0893
Cl2	1.8206		2.5767
H3	1.0893	2.5767

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")