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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	-151.257976
Energy at 298.15K	-151.256491
HF Energy	-151.257976
Nuclear repulsion energy	46.158586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2100	2006	217.57
2	Σ	1130	1079	14.85
3	Π	451	430	37.50
3	Π	451	430	37.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.411
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.100

	C1	C2	O3
C1		1.3546	2.5104
C2	1.3546		1.1558
O3	2.5104	1.1558

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

using model chemistry: M06-2X/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	-151.216542
Energy at 298.15K	-151.215018
HF Energy	-151.216542
Nuclear repulsion energy	46.022204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2110	2015	161.43
2	Σ	1135	1084	30.20
3	Π	514	491	5.91
3	Π	357	341	59.65

Number	Element	Mulliken
1	C	-0.210
2	C	0.289
3	O	-0.079

	x	y	z	Total
	0.000	0.000	1.261	1.261
CHELPG
AIM
ESP

<r²>	32.873
(<r²>)^1/2	5.733

	C1	C2	O3
C1		1.3583	2.5177
C2	1.3583		1.1594
O3	2.5177	1.1594

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)