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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	-151.027923
Energy at 298.15K	-151.026289
HF Energy	-150.519077
Nuclear repulsion energy	45.686073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2006	1940
2	Σ	1067	1031
3	Π	376	364
3	Π	376	363

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.427
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.111

	C1	C2	O3
C1		1.3717	2.5378
C2	1.3717		1.1661
O3	2.5378	1.1661

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

using model chemistry: QCISD(T)/aug-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	-150.997262
Energy at 298.15K	-150.995632
HF Energy	-150.457612
Nuclear repulsion energy	45.473350

	C1	C2	O3
C1		1.3690	2.5463
C2	1.3690		1.1773
O3	2.5463	1.1773

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)