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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	-150.985948
Energy at 298.15K	-150.984452
HF Energy	-150.519360
Nuclear repulsion energy	46.105025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2118	1978	337.36
2	Σ	1115	1041	8.52
3	Π	445	415	38.44
3	Π	445	415	38.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.416
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.101

	C1	C2	O3
C1		1.3646	2.5165
C2	1.3646		1.1519
O3	2.5165	1.1519

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

using model chemistry: CCD/cc-pVTZ

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	-150.952980
Energy at 298.15K	-150.951451
HF Energy	-150.458021
Nuclear repulsion energy	45.901296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2079	1941	139.19
2	Σ	1131	1056	28.46
3	Π	488	456	4.17
3	Π	372	347	54.86

	C1	C2	O3
C1		1.3609	2.5240
C2	1.3609		1.1630
O3	2.5240	1.1630

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

using model chemistry: CCD/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)