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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	-497.799199
Energy at 298.15K	-497.799075
HF Energy	-497.799199
Nuclear repulsion energy	38.540525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2852	67.50
2	A'	1329	1199	8.17
3	A'	841	759	142.43

Atom	x (Å)	y (Å)
C1	0.044	1.199
Cl2	0.044	-0.509
H3	-1.020	1.452

	C1	Cl2	H3
C1		1.7077	1.0941
Cl2	1.7077		2.2313
H3	1.0941	2.2313

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	-497.827749
Energy at 298.15K	-497.827620
HF Energy	-497.827749
Nuclear repulsion energy	38.605871

Number	Element	Mulliken
1	C	-0.122
2	Cl	-0.017
3	H	0.139

	x	y	z	Total
	-1.651	-0.024	0.000	1.652
CHELPG
AIM
ESP

	x	y	z
x	2.163	-0.392	0.000
y	-0.392	4.196	0.000
z	0.000	0.000	1.865

<r²>	28.222
(<r²>)^1/2	5.312

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^")