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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	-150.996034
Energy at 298.15K	-150.994462
HF Energy	-150.518471
Nuclear repulsion energy	45.911452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2055	1964	215.04
2	Σ	1095	1047	8.11
3	Π	405	387	40.45
3	Π	405	387	40.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.420
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.105

	C1	C2	O3
C1		1.3660	2.5254
C2	1.3660		1.1595
O3	2.5254	1.1595

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

using model chemistry: QCISD/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	-150.962361
Energy at 298.15K	-150.960797
HF Energy	-150.457069
Nuclear repulsion energy	45.713394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2023	1933	118.56
2	Σ	1112	1062	28.91
3	Π	481	460	3.76
3	Π	346	331	56.82

	C1	C2	O3
C1		1.3636	2.5333
C2	1.3636		1.1697
O3	2.5333	1.1697

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

using model chemistry: QCISD/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)