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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	-498.115073
Energy at 298.15K	-498.114950
HF Energy	-497.810199
Nuclear repulsion energy	38.827283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3016	2849	53.57
2	A'	1263	1193	6.61
3	A'	853	806	104.04

Atom	x (Å)	y (Å)
C1	0.045	1.190
Cl2	0.045	-0.503
H3	-1.040	1.416

	C1	Cl2	H3
C1		1.6930	1.1086
Cl2	1.6930		2.2046
H3	1.1086	2.2046

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/6-31G(2df,p)

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	-498.112608
Energy at 298.15K	-498.112469
HF Energy	-497.835546
Nuclear repulsion energy	38.992955

	C1	Cl2	H3
C1		1.6660	1.0810
Cl2	1.6660		2.4603
H3	1.0810	2.4603

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")