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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	-498.126267
Energy at 298.15K	-498.126129
HF Energy	-497.832158
Nuclear repulsion energy	38.134364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2919	2812	65.76
2	A'	1232	1187	5.18
3	A'	806	776	105.95

Atom	x (Å)	y (Å)
C1	0.046	1.212
Cl2	0.046	-0.512
H3	-1.055	1.438

	C1	Cl2	H3
C1		1.7248	1.1243
Cl2	1.7248		2.2403
H3	1.1243	2.2403

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD/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	-498.120125
Energy at 298.15K	-498.119975
HF Energy	-497.855222
Nuclear repulsion energy	38.405028

	C1	Cl2	H3
C1		1.6917	1.0963
Cl2	1.6917		2.4968
H3	1.0963	2.4968

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")