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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	-151.193653
Energy at 298.15K	-151.191931
HF Energy	-151.193653
Nuclear repulsion energy	45.651591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2058	1972	134.30
2	Σ	1106	1060	16.44
3	Π	336	322	44.65
3	Π	336	322	44.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.425
C2	0.000	0.000	-0.058
O3	0.000	0.000	1.112

	C1	C2	O3
C1		1.3675	2.5375
C2	1.3675		1.1700
O3	2.5375	1.1700

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

using model chemistry: B3PW91/6-31G**

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	-151.149269
Energy at 298.15K	-151.147608
HF Energy	-151.149269
Nuclear repulsion energy	45.539101

Number	Element	Mulliken
1	C	-0.066
2	C	0.358
3	O	-0.292

	x	y	z	Total
	0.000	0.000	1.238	1.238
CHELPG
AIM
ESP

<r²>	33.040
(<r²>)^1/2	5.748

	C1	C2	O3
C1		1.3655	2.5417
C2	1.3655		1.1763
O3	2.5417	1.1763

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

using model chemistry: B3PW91/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)