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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	-150.237028
Energy at 298.15K	-150.235429
HF Energy	-150.143301
Nuclear repulsion energy	45.069229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1895	1895	85.16
2	Σ	1025	1025	11.86
3	Π	400	400	37.45
3	Π	400	400	37.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.439
C2	0.000	0.000	-0.065
O3	0.000	0.000	1.127

	C1	C2	O3
C1		1.3742	2.5662
C2	1.3742		1.1921
O3	2.5662	1.1921

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

using model chemistry: B2PLYP/3-21G

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	-150.201476
Energy at 298.15K	-150.199959
HF Energy	-150.098355
Nuclear repulsion energy	44.915364

Number	Element	Mulliken
1	C	0.074
2	C	0.309
3	O	-0.384

<r²>	33.929
(<r²>)^1/2	5.825

	C1	C2	O3
C1		1.3702	2.5720
C2	1.3702		1.2017
O3	2.5720	1.2017

Number	Element	Mulliken
1	C	0.082
2	C	0.263
3	O	-0.345

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

using model chemistry: B2PLYP/3-21G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)