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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	-498.081988
Energy at 298.15K	-498.081853
HF Energy	-497.796911
Nuclear repulsion energy	38.399145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2899	2787
2	A'	1279	1230
3	A'	822	790

Atom	x (Å)	y (Å)
C1	0.046	1.202
Cl2	0.046	-0.509
H3	-1.047	1.442

	C1	Cl2	H3
C1		1.7116	1.1180
Cl2	1.7116		2.2360
H3	1.1180	2.2360

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4=FULL/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	-498.080276
Energy at 298.15K	-498.080136
HF Energy	-497.825469
Nuclear repulsion energy	38.738699

	C1	Cl2	H3
C1		1.6772	1.0864
Cl2	1.6772		2.4758
H3	1.0864	2.4758

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4=FULL/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")