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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	-495.514765
Energy at 298.15K	-495.514542
HF Energy	-495.383493
Nuclear repulsion energy	35.245174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2839	2645	84.65
2	A'	1235	1151	8.50
3	A'	617	574	120.76

Atom	x (Å)	y (Å)
C1	0.046	1.330
Cl2	0.046	-0.558
H3	-1.061	1.510

	C1	Cl2	H3
C1		1.8885	1.1221
Cl2	1.8885		2.3464
H3	1.1221	2.3464

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CID/3-21G

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	-495.526485
Energy at 298.15K	-495.526271
HF Energy	-495.416612
Nuclear repulsion energy	36.206711

	C1	Cl2	H3
C1		1.8121	1.0863
Cl2	1.8121		2.5717
H3	1.0863	2.5717

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CID/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")