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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	-150.621260
Energy at 298.15K	-150.619457
HF Energy	-150.378054
Nuclear repulsion energy	45.140844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1939	1814	263.09
2	Σ	1076	1006	20.29
3	Π	303	284	46.57
3	Π	303	284	46.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.441
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.125

	C1	C2	O3
C1		1.3814	2.5656
C2	1.3814		1.1842
O3	2.5656	1.1842

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

using model chemistry: CID/6-31G

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	-150.587040
Energy at 298.15K	-150.585332
HF Energy	-150.321290
Nuclear repulsion energy	44.967823

	C1	C2	O3
C1		1.3729	2.5705
C2	1.3729		1.1975
O3	2.5705	1.1975

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

using model chemistry: CID/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)