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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	-498.740525
Energy at 298.15K	-498.740385
HF Energy	-498.740525
Nuclear repulsion energy	38.560179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2984	2984	51.75
2	A'	1235	1235	7.18
3	A'	801	801	106.07

Atom	x (Å)	y (Å)
C1	0.046	1.198
Cl2	0.046	-0.507
H3	-1.047	1.422

	C1	Cl2	H3
C1		1.7051	1.1155
Cl2	1.7051		2.2168
H3	1.1155	2.2168

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: M06-2X/aug-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	-498.734135
Energy at 298.15K	-498.733990
HF Energy	-498.734135
Nuclear repulsion energy	38.749962

Number	Element	Mulliken
1	C	-0.133
2	Cl	0.113
3	H	0.020

	x	y	z	Total
	-1.416	-0.505	0.000	1.503
CHELPG
AIM
ESP

	x	y	z
x	3.563	-0.108	-0.001
y	-0.108	5.550	-0.002
z	-0.001	-0.002	3.221

<r²>	28.241
(<r²>)^1/2	5.314

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")