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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	-151.152023
Energy at 298.15K	-151.150387
HF Energy	-151.016571
Nuclear repulsion energy	45.534032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2013	1936	168.13
2	Σ	1077	1036	16.87
3	Π	374	360	35.74
3	Π	374	360	35.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.430
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.115

	C1	C2	O3
C1		1.3743	2.5452
C2	1.3743		1.1709
O3	2.5452	1.1709

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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	-151.114029
Energy at 298.15K	-151.112388
HF Energy	-150.969644
Nuclear repulsion energy	45.350251

	C1	C2	O3
C1		1.3736	2.5532
C2	1.3736		1.1796
O3	2.5532	1.1796

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)