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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	-498.074462
Energy at 298.15K	-498.074339
HF Energy	-497.826919
Nuclear repulsion energy	38.515638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2979	2837	91.86
2	A'	1246	1186	6.62
3	A'	855	814	111.49

Atom	x (Å)	y (Å)
C1	0.046	1.199
Cl2	0.046	-0.507
H3	-1.053	1.427

	C1	Cl2	H3
C1		1.7059	1.1219
Cl2	1.7059		2.2246
H3	1.1219	2.2246

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/cc-pVDZ

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	-498.074308
Energy at 298.15K	-498.074170
HF Energy	-497.851441
Nuclear repulsion energy	38.605618

	C1	Cl2	H3
C1		1.6823	1.0947
Cl2	1.6823		2.4851
H3	1.0947	2.4851

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")