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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	-151.105469
Energy at 298.15K	-151.103661
HF Energy	-151.105469
Nuclear repulsion energy	45.185970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1972	1960	92.86
2	Σ	1061	1055	24.01
3	Π	300	298	35.29
3	Π	300	298	35.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.440
C2	0.000	0.000	-0.058
O3	0.000	0.000	1.124

	C1	C2	O3
C1		1.3827	2.5640
C2	1.3827		1.1813
O3	2.5640	1.1813

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

using model chemistry: PBEPBE/cc-pVDZ

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	-151.062588
Energy at 298.15K	-151.060782
HF Energy	-151.062588
Nuclear repulsion energy	45.056112

Number	Element	Mulliken
1	C	-0.145
2	C	0.151
3	O	-0.006

	x	y	z	Total
	0.000	0.000	1.454	1.454
CHELPG
AIM
ESP

<r²>	33.591
(<r²>)^1/2	5.796

	C1	C2	O3
C1		1.3807	2.5692
C2	1.3807		1.1885
O3	2.5692	1.1885

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)