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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	-150.910917
Energy at 298.15K	-150.909355
HF Energy	-150.511487
Nuclear repulsion energy	46.205935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2120	1983	308.53
2	Σ	1130	1057	12.27
3	Π	409	382	40.48
3	Π	409	382	40.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.412
C2	0.000	0.000	-0.053
O3	0.000	0.000	1.098

	C1	C2	O3
C1		1.3589	2.5100
C2	1.3589		1.1510
O3	2.5100	1.1510

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

using model chemistry: MP3/TZVP

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	-150.874449
Energy at 298.15K	-150.872869
HF Energy	-150.451324
Nuclear repulsion energy	45.992162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2098	1962	126.97
2	Σ	1143	1069	40.06
3	Π	449	420	1.53
3	Π	354	331	58.95

	C1	C2	O3
C1		1.3566	2.5184
C2	1.3566		1.1618
O3	2.5184	1.1618

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

using model chemistry: MP3/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)