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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	-150.888323
Energy at 298.15K	-150.886549
HF Energy	-150.464340
Nuclear repulsion energy	45.380010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2001	2001
2	Σ	1075	1075
3	Π	315	315
3	Π	315	315

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.433
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.119

	C1	C2	O3
C1		1.3743	2.5519
C2	1.3743		1.1775
O3	2.5519	1.1775

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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	-150.857031
Energy at 298.15K	-150.855334
HF Energy	-150.403905
Nuclear repulsion energy	45.157197

	C1	C2	O3
C1		1.3705	2.5606
C2	1.3705		1.1901
O3	2.5606	1.1901

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

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)