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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	-150.892929
Energy at 298.15K	-150.891311
HF Energy	-150.475356
Nuclear repulsion energy	45.141918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2027	1956
2	Σ	1030	994
3	Π	388	375
3	Π	388	375

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.447
C2	0.000	0.000	-0.051
O3	0.000	0.000	1.124

	C1	C2	O3
C1		1.3966	2.5710
C2	1.3966		1.1744
O3	2.5710	1.1744

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

using model chemistry: MP4=FULL/cc-pVDZ

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	-150.861107
Energy at 298.15K	-150.859452
HF Energy	-150.412527
Nuclear repulsion energy	44.801721

	C1	C2	O3
C1		1.3890	2.5842
C2	1.3890		1.1952
O3	2.5842	1.1952

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

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)