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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	-151.296302
Energy at 298.15K	-151.294537
HF Energy	-151.296302
Nuclear repulsion energy	45.493230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1931	1925	89.45
2	Σ	1056	1053	25.40
3	Π	317	316	35.94
3	Π	317	316	35.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.428
C2	0.000	0.000	-0.061
O3	0.000	0.000	1.117

	C1	C2	O3
C1		1.3670	2.5444
C2	1.3670		1.1773
O3	2.5444	1.1773

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

using model chemistry: BLYP/cc-pVTZ

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	-151.258325
Energy at 298.15K	-151.256562
HF Energy	-151.258325
Nuclear repulsion energy	45.369930

Number	Element	Mulliken
1	C	-0.157
2	C	0.191
3	O	-0.034

	x	y	z	Total
	0.000	0.000	1.377	1.377
CHELPG
AIM
ESP

<r²>	33.474
(<r²>)^1/2	5.786

	C1	C2	O3
C1		1.3671	2.5500
C2	1.3671		1.1829
O3	2.5500	1.1829

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)