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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	-150.402171
Energy at 298.15K	-150.400647
HF Energy	-150.402171
Nuclear repulsion energy	45.767142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2027	1825	212.44
2	Σ	1109	998	4.63
3	Π	436	392	60.08
3	Π	436	392	60.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.421
C2	0.000	0.000	-0.058
O3	0.000	0.000	1.110

	C1	C2	O3
C1		1.3626	2.5305
C2	1.3626		1.1679
O3	2.5305	1.1679

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

using model chemistry: HF/SDD

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	-150.346799
Energy at 298.15K	-150.345358
HF Energy	-150.346799
Nuclear repulsion energy	45.712885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2108	1898	303.20
2	Σ	1149	1035	30.42
3	Π	508	458	4.72
3	Π	457	411	71.30

Number	Element	Mulliken
1	C	-0.095
2	C	0.214
3	O	-0.118

	x	y	z	Total
	0.000	0.000	1.454	1.454
CHELPG
AIM
ESP

<r²>	33.844
(<r²>)^1/2	5.818

	C1	C2	O3
C1		1.3621	2.5327
C2	1.3621		1.1707
O3	2.5327	1.1707

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

using model chemistry: HF/SDD

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)