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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	-150.915430
Energy at 298.15K	-150.913823
HF Energy	-150.499229
Nuclear repulsion energy	45.770687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2049	1962	216.89
2	Σ	1080	1034	5.97
3	Π	392	375	42.20
3	Π	392	375	42.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.426
C2	0.000	0.000	-0.053
O3	0.000	0.000	1.109

	C1	C2	O3
C1		1.3731	2.5343
C2	1.3731		1.1612
O3	2.5343	1.1612

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

using model chemistry: QCISD/6-311G*

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	-150.881253
Energy at 298.15K	-150.879681
HF Energy	-150.438167
Nuclear repulsion energy	45.556381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2017	1931	110.77
2	Σ	1105	1057	29.89
3	Π	474	454	3.90
3	Π	351	336	54.38

	C1	C2	O3
C1		1.3699	2.5426
C2	1.3699		1.1727
O3	2.5426	1.1727

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

using model chemistry: QCISD/6-311G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)