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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	-497.860758
Energy at 298.15K	-497.860635
HF Energy	-497.860758
Nuclear repulsion energy	38.832394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	2859	40.98
2	A'	1301	1182	9.25
3	A'	841	764	117.53

Atom	x (Å)	y (Å)
C1	0.044	1.189
Cl2	0.044	-0.505
H3	-1.015	1.447

	C1	Cl2	H3
C1		1.6936	1.0906
Cl2	1.6936		2.2208
H3	1.0906	2.2208

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/cc-pVQZ

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	-497.885338
Energy at 298.15K	-497.885206
HF Energy	-497.885338
Nuclear repulsion energy	38.797574

Number	Element	Mulliken
1	C	-0.109
2	Cl	-0.002
3	H	0.110

	x	y	z	Total
	-1.552	-0.230	0.000	1.569
CHELPG
AIM
ESP

	x	y	z
x	3.076	-0.173	0.000
y	-0.173	4.956	0.000
z	0.000	0.000	2.878

<r²>	28.011
(<r²>)^1/2	5.293

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/cc-pVQZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")