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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	-150.808043
Energy at 298.15K	-150.806474
HF Energy	-150.461174
Nuclear repulsion energy	45.950839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2143	1979	320.65
2	Σ	1139	1052	5.41
3	Π	410	379	49.44
3	Π	410	379	49.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.419
C2	0.000	0.000	-0.054
O3	0.000	0.000	1.105

	C1	C2	O3
C1		1.3648	2.5233
C2	1.3648		1.1585
O3	2.5233	1.1585

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	-150.766922
Energy at 298.15K	-150.765373
HF Energy	-150.400937
Nuclear repulsion energy	45.803561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2136	1973	138.27
2	Σ	1173	1084	28.98
3	Π	463	427	8.60
3	Π	379	350	60.66

	C1	C2	O3
C1		1.3587	2.5275
C2	1.3587		1.1688
O3	2.5275	1.1688

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)