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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	-150.850657
Energy at 298.15K	-150.849031
HF Energy	-150.466262
Nuclear repulsion energy	45.726054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2091	1970	362.23
2	Σ	1118	1053	10.88
3	Π	379	358	37.99
3	Π	379	358	37.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.425
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.110

	C1	C2	O3
C1		1.3692	2.5348
C2	1.3692		1.1656
O3	2.5348	1.1656

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

using model chemistry: CCD/6-31+G**

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	-150.817998
Energy at 298.15K	-150.816373
HF Energy	-150.406104
Nuclear repulsion energy	45.499111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2058	1939	121.68
2	Σ	1138	1072	37.25
3	Π	400	377	1.24
3	Π	359	338	51.84

	C1	C2	O3
C1		1.3654	2.5435
C2	1.3654		1.1781
O3	2.5435	1.1781

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

using model chemistry: CCD/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)