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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Π

	hartrees
Energy at 0K	-150.403523
Energy at 298.15K	-150.401631
HF Energy	-150.403523
Nuclear repulsion energy	45.521571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2030	1992	71.35
2	Σ	1102	1081	24.50
3	Π	266	261	41.48
3	Π	266	261	41.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.427
C2	0.000	0.000	-0.061
O3	0.000	0.000	1.116

	C1	C2	O3
C1		1.3654	2.5425
C2	1.3654		1.1771
O3	2.5425	1.1771

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: LSDA/6-31G**

States and conformations

State 1 (³Σ)

State 2 (¹Π)

	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	-150.364435
Energy at 298.15K	-150.362547
HF Energy	-150.364435
Nuclear repulsion energy	45.410118

Number	Element	Mulliken
1	C	-0.069
2	C	0.309
3	O	-0.240

	x	y	z	Total
	0.000	0.000	1.260	1.260
CHELPG
AIM
ESP

<r²>	33.091
(<r²>)^1/2	5.752

	C1	C2	O3
C1		1.3641	2.5471
C2	1.3641		1.1829
O3	2.5471	1.1829

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: LSDA/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)