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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	-498.083963
Energy at 298.15K	-498.083839
HF Energy	-497.802370
Nuclear repulsion energy	38.747938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	2826	76.46
2	A'	1275	1188	13.64
3	A'	848	790	137.72

Atom	x (Å)	y (Å)
C1	0.045	1.192
Cl2	0.045	-0.504
H3	-1.035	1.418

	C1	Cl2	H3
C1		1.6968	1.1029
Cl2	1.6968		2.2044
H3	1.1029	2.2044

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP3=FULL/6-31+G**

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	-498.084750
Energy at 298.15K	-498.084616
HF Energy	-497.829490
Nuclear repulsion energy	38.845004

	C1	Cl2	H3
C1		1.6766	1.0786
Cl2	1.6766		2.4714
H3	1.0786	2.4714

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")