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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	-497.390167
Energy at 298.15K	-497.390031
HF Energy	-497.390167
Nuclear repulsion energy	38.571625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2786	2755	89.41
2	A'	1177	1164	6.94
3	A'	832	823	77.58

Atom	x (Å)	y (Å)
C1	0.047	1.197
Cl2	0.047	-0.505
H3	-1.072	1.406

	C1	Cl2	H3
C1		1.7016	1.1383
Cl2	1.7016		2.2146
H3	1.1383	2.2146

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: LSDA/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	-497.383016
Energy at 298.15K	-497.382859
HF Energy	-497.383016
Nuclear repulsion energy	39.076930

Number	Element	Mulliken
1	C	-0.199
2	Cl	0.076
3	H	0.123

	x	y	z	Total
	-1.460	-0.886	0.000	1.707
CHELPG
AIM
ESP

	x	y	z
x	2.497	-0.365	0.000
y	-0.365	4.674	0.000
z	0.000	0.000	1.871

<r²>	28.017
(<r²>)^1/2	5.293

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: LSDA/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")