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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	-498.111923
Energy at 298.15K	-498.111786
HF Energy	-497.826672
Nuclear repulsion energy	38.144076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2900	2804
2	A'	1230	1189
3	A'	816	789

Atom	x (Å)	y (Å)
C1	0.046	1.212
Cl2	0.046	-0.512
H3	-1.062	1.430

	C1	Cl2	H3
C1		1.7240	1.1292
Cl2	1.7240		2.2356
H3	1.1292	2.2356

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4/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	-498.105483
Energy at 298.15K	-498.105338
HF Energy	-497.851412
Nuclear repulsion energy	38.448662

	C1	Cl2	H3
C1		1.6891	1.0986
Cl2	1.6891		2.4963
H3	1.0986	2.4963

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")