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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	-149.211055
Energy at 298.15K	-149.208421
HF Energy	-149.211055
Nuclear repulsion energy	43.332986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1756	1625	5.87
2	Σ	1037	960	21.40
3	Π	50	46	11.12
3	Π	50	46	11.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.484
C2	0.000	0.000	-0.083
O3	0.000	0.000	1.175

	C1	C2	O3
C1		1.4014	2.6596
C2	1.4014		1.2581
O3	2.6596	1.2581

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

using model chemistry: BLYP/STO-3G

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	-149.169236
Energy at 298.15K
HF Energy	-149.169236
Nuclear repulsion energy	43.265335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1821	1685	10.95
2	Σ	1055	976	26.10
3	Π	360	333	0.41
3	Π	124i	115i	16.69

Number	Element	Mulliken
1	C	-0.023
2	C	0.058
3	O	-0.036

	x	y	z	Total
	0.000	0.000	1.249	1.249
CHELPG
AIM
ESP

<r²>	33.981
(<r²>)^1/2	5.829

	C1	C2	O3
C1		1.4014	2.6630
C2	1.4014		1.2616
O3	2.6630	1.2616

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

using model chemistry: BLYP/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)