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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	-498.725152
Energy at 298.15K	-498.725014
HF Energy	-498.725152
Nuclear repulsion energy	38.491819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2903	2795	96.38
2	A'	1259	1212	5.54
3	A'	808	778	107.50

Atom	x (Å)	y (Å)
C1	0.045	1.201
Cl2	0.045	-0.508
H3	-1.045	1.429

	C1	Cl2	H3
C1		1.7084	1.1143
Cl2	1.7084		2.2227
H3	1.1143	2.2227

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3PW91/6-311G*

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	-498.725499
Energy at 298.15K	-498.725350
HF Energy	-498.725499
Nuclear repulsion energy	38.898523

Number	Element	Mulliken
1	C	-0.288
2	Cl	0.060
3	H	0.228

	x	y	z	Total
	-1.619	-0.591	0.000	1.723
CHELPG
AIM
ESP

	x	y	z
x	2.316	-0.317	0.000
y	-0.317	4.901	0.000
z	0.000	0.000	1.842

<r²>	28.337
(<r²>)^1/2	5.323

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3PW91/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")