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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	-150.859620
Energy at 298.15K	-150.858071
HF Energy	-150.478287
Nuclear repulsion energy	45.682193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2104	1994	288.60
2	Σ	1105	1047	11.46
3	Π	418	396	38.01
3	Π	418	396	38.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.432
C2	0.000	0.000	-0.049
O3	0.000	0.000	1.110

	C1	C2	O3
C1		1.3834	2.5422
C2	1.3834		1.1588
O3	2.5422	1.1588

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

using model chemistry: MP3/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	-150.822213
Energy at 298.15K	-150.820640
HF Energy	-150.417258
Nuclear repulsion energy	45.476214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2083	1974	116.04
2	Σ	1124	1066	39.86
3	Π	469	445	4.42
3	Π	347	329	50.68

	C1	C2	O3
C1		1.3798	2.5499
C2	1.3798		1.1701
O3	2.5499	1.1701

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

using model chemistry: MP3/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)