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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	-150.993476
Energy at 298.15K	-150.991924
HF Energy	-150.518807
Nuclear repulsion energy	45.980823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2073	1951	215.01
2	Σ	1102	1037	7.85
3	Π	415	391	39.53
3	Π	415	391	39.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.418
C2	0.000	0.000	-0.053
O3	0.000	0.000	1.104

	C1	C2	O3
C1		1.3652	2.5221
C2	1.3652		1.1569
O3	2.5221	1.1569

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

using model chemistry: CCSD/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	-150.959573
Energy at 298.15K	-150.958022
HF Energy	-150.457515
Nuclear repulsion energy	45.794335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2047	1927	126.41
2	Σ	1119	1053	29.15
3	Π	484	455	3.95
3	Π	356	335	55.59

	C1	C2	O3
C1		1.3627	2.5294
C2	1.3627		1.1666
O3	2.5294	1.1666

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)