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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	-150.527136
Energy at 298.15K	-150.525737
HF Energy	-150.527136
Nuclear repulsion energy	46.878634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2222	2014	405.43
2	Σ	1165	1056	0.14
3	Π	504	456	67.12
3	Π	504	456	67.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.395
C2	0.000	0.000	-0.048
O3	0.000	0.000	1.082

	C1	C2	O3
C1		1.3465	2.4772
C2	1.3465		1.1307
O3	2.4772	1.1307

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

using model chemistry: HF/Def2TZVPP

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	-150.466367
Energy at 298.15K	-150.464995
HF Energy	-150.466367
Nuclear repulsion energy	46.788858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2257	2046	406.88
2	Σ	1198	1086	11.12
3	Π	575	521	10.99
3	Π	470	426	84.90

Number	Element	Mulliken
1	C	-0.167
2	C	0.325
3	O	-0.157

	x	y	z	Total
	0.000	0.000	1.595	1.595
CHELPG
AIM
ESP

<r²>	32.531
(<r²>)^1/2	5.704

	C1	C2	O3
C1		1.3464	2.4809
C2	1.3464		1.1346
O3	2.4809	1.1346

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

using model chemistry: HF/Def2TZVPP

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)