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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	-151.212902
Energy at 298.15K	-151.210966
HF Energy	-151.212902
Nuclear repulsion energy	44.855266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1892	1820	77.90
2	Σ	1046	1006	26.33
3	Π	253	243	35.66
3	Π	253	243	35.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.445
C2	0.000	0.000	-0.065
O3	0.000	0.000	1.133

	C1	C2	O3
C1		1.3804	2.5783
C2	1.3804		1.1980
O3	2.5783	1.1980

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

using model chemistry: TPSSh/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	-151.169845
Energy at 298.15K	-151.168069
HF Energy	-151.169845
Nuclear repulsion energy	44.740799

Number	Element	Mulliken
1	C	0.067
2	C	0.196
3	O	-0.263

	x	y	z	Total
	0.000	0.000	1.097	1.097
CHELPG
AIM
ESP

<r²>	33.994
(<r²>)^1/2	5.830

	C1	C2	O3
C1		1.3780	2.5828
C2	1.3780		1.2049
O3	2.5828	1.2049

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

using model chemistry: TPSSh/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)