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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	-151.251268
Energy at 298.15K	-151.249471
HF Energy	-151.251268
Nuclear repulsion energy	45.102461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1926	1929	85.68
2	Σ	1045	1047	23.83
3	Π	305	306	31.64
3	Π	305	306	31.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.442
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.126

	C1	C2	O3
C1		1.3827	2.5678
C2	1.3827		1.1851
O3	2.5678	1.1851

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

using model chemistry: BLYP/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	-151.212818
Energy at 298.15K	-151.211039
HF Energy	-151.212818
Nuclear repulsion energy	44.981799

Number	Element	Mulliken
1	C	-0.136
2	C	0.134
3	O	0.002

	x	y	z	Total
	0.000	0.000	1.418	1.418
CHELPG
AIM
ESP

<r²>	33.661
(<r²>)^1/2	5.802

	C1	C2	O3
C1		1.3819	2.5730
C2	1.3819		1.1912
O3	2.5730	1.1912

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)