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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	-498.095030
Energy at 298.15K	-498.094901
HF Energy	-497.832323
Nuclear repulsion energy	38.448393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2973	2851	59.07
2	A'	1240	1189	6.73
3	A'	832	798	109.18

Atom	x (Å)	y (Å)
C1	0.046	1.201
Cl2	0.046	-0.508
H3	-1.050	1.431

	C1	Cl2	H3
C1		1.7095	1.1198
Cl2	1.7095		2.2273
H3	1.1198	2.2273

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/aug-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	-498.091901
Energy at 298.15K	-498.091758
HF Energy	-497.855263
Nuclear repulsion energy	38.540119

	C1	Cl2	H3
C1		1.6859	1.0930
Cl2	1.6859		2.4861
H3	1.0930	2.4861

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")