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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	-148.468965
Energy at 298.15K	-148.467209
HF Energy	-148.468965
Nuclear repulsion energy	45.442141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2102	1716	3.70
2	Σ	1261	1030	1.50
3	Π	353	289	27.46
3	Π	353	289	27.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.415
C2	0.000	0.000	-0.080
O3	0.000	0.000	1.121

	C1	C2	O3
C1		1.3353	2.5358
C2	1.3353		1.2005
O3	2.5358	1.2005

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

using model chemistry: HF/STO-3G

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	-148.403893
Energy at 298.15K	-148.402284
HF Energy	-148.403893
Nuclear repulsion energy	45.488164

Number	Element	Mulliken
1	C	-0.043
2	C	0.093
3	O	-0.050

	x	y	z	Total
	0.000	0.000	1.727	1.727
CHELPG
AIM
ESP

<r²>	32.014
(<r²>)^1/2	5.658

	C1	C2	O3
C1		1.3356	2.5338
C2	1.3356		1.1982
O3	2.5338	1.1982

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

using model chemistry: HF/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)