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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	-498.116297
Energy at 298.15K	-498.116170
HF Energy	-497.833450
Nuclear repulsion energy	38.590525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2957	2824	88.49
2	A'	1248	1192	5.07
3	A'	840	803	127.73

Atom	x (Å)	y (Å)
C1	0.045	1.196
Cl2	0.045	-0.507
H3	-1.041	1.435

	C1	Cl2	H3
C1		1.7032	1.1120
Cl2	1.7032		2.2246
H3	1.1120	2.2246

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCD/6-311G**

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	-498.113846
Energy at 298.15K	-498.113709
HF Energy	-497.859576
Nuclear repulsion energy	38.729978

	C1	Cl2	H3
C1		1.6779	1.0846
Cl2	1.6779		2.4755
H3	1.0846	2.4755

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCD/6-311G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")