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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	-150.994424
Energy at 298.15K	-150.992930
HF Energy	-150.521115
Nuclear repulsion energy	46.104699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2115	2024	353.76
2	Σ	1110	1063	9.66
3	Π	447	428	35.50
3	Π	447	428	35.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.416
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.100

	C1	C2	O3
C1		1.3651	2.5167
C2	1.3651		1.1516
O3	2.5167	1.1516

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

using model chemistry: CCD/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	-150.962012
Energy at 298.15K	-150.960485
HF Energy	-150.459951
Nuclear repulsion energy	45.894792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2072	1983	149.96
2	Σ	1125	1076	29.56
3	Π	490	469	2.18
3	Π	373	357	52.80

	C1	C2	O3
C1		1.3618	2.5246
C2	1.3618		1.1628
O3	2.5246	1.1628

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)