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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	-151.266736
Energy at 298.15K	-151.265034
HF Energy	-151.266736
Nuclear repulsion energy	45.651588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2025	1949	146.69
2	Σ	1103	1062	21.94
3	Π	345	332	38.95
3	Π	345	332	38.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.423
C2	0.000	0.000	-0.060
O3	0.000	0.000	1.113

	C1	C2	O3
C1		1.3635	2.5360
C2	1.3635		1.1725
O3	2.5360	1.1725

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-151.227051
Energy at 298.15K	-151.225398
HF Energy	-151.227051
Nuclear repulsion energy	45.529939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2034	1958	108.69
2	Σ	1113	1071	36.42
3	Π	432	416	1.63
3	Π	310	298	64.93

Number	Element	Mulliken
1	C	-0.250
2	C	0.554
3	O	-0.304

	x	y	z	Total
	0.000	0.000	1.247	1.247
CHELPG
AIM
ESP

<r²>	33.495
(<r²>)^1/2	5.787

	C1	C2	O3
C1		1.3645	2.5418
C2	1.3645		1.1773
O3	2.5418	1.1773

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)