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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	-497.749533
Energy at 298.15K	-497.749347
HF Energy	-497.749533
Nuclear repulsion energy	36.403491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2842	60.06
2	A'	1310	1183	10.01
3	A'	680	614	158.07

Atom	x (Å)	y (Å)
C1	0.045	1.281
Cl2	0.045	-0.541
H3	-1.026	1.514

	C1	Cl2	H3
C1		1.8220	1.0958
Cl2	1.8220		2.3175
H3	1.0958	2.3175

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/6-31G

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	-497.785767
Energy at 298.15K	-497.785601
HF Energy	-497.785767
Nuclear repulsion energy	37.097546

Number	Element	Mulliken
1	C	-0.110
2	Cl	-0.057
3	H	0.166

	x	y	z	Total
	-1.939	0.908	0.000	2.141
CHELPG
AIM
ESP

	x	y	z
x	1.851	-0.425	0.000
y	-0.425	4.787	0.000
z	0.000	0.000	1.597

<r²>	30.399
(<r²>)^1/2	5.513

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/6-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")