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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	-498.112920
Energy at 298.15K	-498.112786
HF Energy	-497.831565
Nuclear repulsion energy	38.411741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2913	2789	93.19
2	A'	1270	1216	4.55
3	A'	820	785	105.35

Atom	x (Å)	y (Å)
C1	0.045	1.202
Cl2	0.045	-0.509
H3	-1.042	1.444

	C1	Cl2	H3
C1		1.7114	1.1144
Cl2	1.7114		2.2360
H3	1.1144	2.2360

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/6-311G*

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	-498.110266
Energy at 298.15K	-498.110122
HF Energy	-497.857265
Nuclear repulsion energy	38.691057

	C1	Cl2	H3
C1		1.6797	1.0866
Cl2	1.6797		2.4746
H3	1.0866	2.4746

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")