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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	-151.059577
Energy at 298.15K	-151.058023
HF Energy	-150.517640
Nuclear repulsion energy	45.756418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2051	1975
2	Σ	1070	1031
3	Π	417	401
3	Π	417	401

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.423
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.109

	C1	C2	O3
C1		1.3680	2.5327
C2	1.3680		1.1648
O3	2.5327	1.1648

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

using model chemistry: MP4=FULL/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	-151.029114
Energy at 298.15K	-151.027506
HF Energy	-150.454927
Nuclear repulsion energy	45.428756

	C1	C2	O3
C1		1.3629	2.5460
C2	1.3629		1.1832
O3	2.5460	1.1832

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

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)