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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	-498.068654
Energy at 298.15K	-498.068519
HF Energy	-497.796887
Nuclear repulsion energy	38.356191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2897	2766
2	A'	1279	1221
3	A'	820	783

Atom	x (Å)	y (Å)
C1	0.046	1.204
Cl2	0.046	-0.510
H3	-1.047	1.442

	C1	Cl2	H3
C1		1.7137	1.1185
Cl2	1.7137		2.2371
H3	1.1185	2.2371

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4/6-31G*

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	-498.066724
Energy at 298.15K	-498.066583
HF Energy	-497.825482
Nuclear repulsion energy	38.699064

	C1	Cl2	H3
C1		1.6791	1.0867
Cl2	1.6791		2.4771
H3	1.0867	2.4771

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP4/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")