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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	-151.157068
Energy at 298.15K	-151.155467
HF Energy	-151.157068
Nuclear repulsion energy	46.100882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2076	1997	163.48
2	Σ	1115	1073	19.36
3	Π	389	374	42.30
3	Π	389	374	42.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.413
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.101

	C1	C2	O3
C1		1.3570	2.5138
C2	1.3570		1.1568
O3	2.5138	1.1568

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

using model chemistry: HSEh1PBE/aug-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	-151.111382
Energy at 298.15K	-151.109798
HF Energy	-151.111382
Nuclear repulsion energy	45.974809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2073	1994	114.78
2	Σ	1124	1081	34.56
3	Π	495	476	2.29
3	Π	317	304	63.65

Number	Element	Mulliken
1	C	-0.219
2	C	0.318
3	O	-0.100

	x	y	z	Total
	0.000	0.000	1.389	1.389
CHELPG
AIM
ESP

<r²>	32.968
(<r²>)^1/2	5.742

	C1	C2	O3
C1		1.3563	2.5190
C2	1.3563		1.1628
O3	2.5190	1.1628

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)