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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	-151.151213
Energy at 298.15K	-151.149594
HF Energy	-150.529455
Nuclear repulsion energy	45.955860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2036	2036
2	Σ	1091	1091
3	Π	383	383
3	Π	382	382

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.417
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.104

	C1	C2	O3
C1		1.3618	2.5217
C2	1.3618		1.1598
O3	2.5217	1.1598

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

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	-151.120865
Energy at 298.15K	-151.119256
HF Energy	-150.468081
Nuclear repulsion energy	45.747695

	C1	C2	O3
C1		1.3595	2.5300
C2	1.3595		1.1704
O3	2.5300	1.1704

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)