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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	-497.884404
Energy at 298.15K	-497.884192
HF Energy	-497.748599
Nuclear repulsion energy	35.756894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2807	2694	115.79
2	A'	1217	1167	7.96
3	A'	643	617	123.40

Atom	x (Å)	y (Å)
C1	0.046	1.304
Cl2	0.046	-0.550
H3	-1.062	1.521

	C1	Cl2	H3
C1		1.8538	1.1297
Cl2	1.8538		2.3489
H3	1.1297	2.3489

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCD/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	-497.895828
Energy at 298.15K	-497.895638
HF Energy	-497.785295
Nuclear repulsion energy	36.632698

	C1	Cl2	H3
C1		1.7861	1.0912
Cl2	1.7861		2.5681
H3	1.0912	2.5681

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCD/6-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")