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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	-497.879930
Energy at 298.15K	-497.879719
HF Energy	-497.748745
Nuclear repulsion energy	35.778349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2852	2674	110.49
2	A'	1228	1151	8.89
3	A'	642	602	123.78

Atom	x (Å)	y (Å)
C1	0.046	1.304
Cl2	0.046	-0.550
H3	-1.059	1.517

	C1	Cl2	H3
C1		1.8537	1.1255
Cl2	1.8537		2.3434
H3	1.1255	2.3434

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CISD/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	-497.893479
Energy at 298.15K	-497.893287
HF Energy	-497.785368
Nuclear repulsion energy	36.654798

	C1	Cl2	H3
C1		1.7855	1.0889
Cl2	1.7855		2.5643
H3	1.0889	2.5643

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CISD/6-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")