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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	-148.616487
Energy at 298.15K	-148.614399
HF Energy	-148.465030
Nuclear repulsion energy	44.207230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1834	1599	44.17
2	Σ	1116	973	45.73
3	Π	223	194	29.58
3	Π	223	194	29.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.460
C2	0.000	0.000	-0.074
O3	0.000	0.000	1.151

	C1	C2	O3
C1		1.3865	2.6112
C2	1.3865		1.2247
O3	2.6112	1.2247

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

using model chemistry: MP2/STO-3G

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	-148.589472
Energy at 298.15K	-148.587576
HF Energy	-148.395222
Nuclear repulsion energy	43.661962

	C1	C2	O3
C1		1.3883	2.6387
C2	1.3883		1.2504
O3	2.6387	1.2504

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

using model chemistry: MP2/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)