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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	-151.124858
Energy at 298.15K	-151.123229
HF Energy	-151.124858
Nuclear repulsion energy	46.031582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2088	2001	165.03
2	Σ	1119	1072	16.77
3	Π	378	362	46.71
3	Π	378	362	46.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.415
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.103

	C1	C2	O3
C1		1.3595	2.5177
C2	1.3595		1.1583
O3	2.5177	1.1583

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

using model chemistry: PBE1PBE/6-311G*

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	-151.079194
Energy at 298.15K	-151.077596
HF Energy	-151.079194
Nuclear repulsion energy	45.904526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2090	2003	112.82
2	Σ	1130	1083	33.38
3	Π	492	471	4.81
3	Π	312	299	66.30

Number	Element	Mulliken
1	C	-0.115
2	C	0.265
3	O	-0.151

	x	y	z	Total
	0.000	0.000	1.403	1.403
CHELPG
AIM
ESP

<r²>	32.935
(<r²>)^1/2	5.739

	C1	C2	O3
C1		1.3589	2.5231
C2	1.3589		1.1642
O3	2.5231	1.1642

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)