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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	-498.220290
Energy at 298.15K	-498.220155
HF Energy	-497.855001
Nuclear repulsion energy	38.613383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2944	2834	53.62
2	A'	1236	1189	7.34
3	A'	816	785	88.90

Atom	x (Å)	y (Å)
C1	0.045	1.197
Cl2	0.045	-0.506
H3	-1.038	1.430

	C1	Cl2	H3
C1		1.7032	1.1076
Cl2	1.7032		2.2185
H3	1.1076	2.2185

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/aug-cc-pVTZ

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	-498.213608
Energy at 298.15K	-498.213461
HF Energy	-497.879259
Nuclear repulsion energy	38.933143

	C1	Cl2	H3
C1		1.6686	1.0811
Cl2	1.6686		2.4663
H3	1.0811	2.4663

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")