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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	-150.520692
Energy at 298.15K	-150.519291
HF Energy	-150.520692
Nuclear repulsion energy	46.835330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2222	2022	396.96
2	Σ	1164	1060	0.16
3	Π	500	455	66.81
3	Π	500	455	66.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.397
C2	0.000	0.000	-0.047
O3	0.000	0.000	1.083

	C1	C2	O3
C1		1.3504	2.4800
C2	1.3504		1.1296
O3	2.4800	1.1296

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

using model chemistry: HF/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	-150.459950
Energy at 298.15K	-150.458577
HF Energy	-150.459950
Nuclear repulsion energy	46.746514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2258	2055	396.83
2	Σ	1198	1090	11.40
3	Π	573	522	13.13
3	Π	467	425	83.73

Number	Element	Mulliken
1	C	-0.257
2	C	0.340
3	O	-0.082

	x	y	z	Total
	0.000	0.000	1.592	1.592
CHELPG
AIM
ESP

<r²>	32.524
(<r²>)^1/2	5.703

	C1	C2	O3
C1		1.3485	2.4830
C2	1.3485		1.1345
O3	2.4830	1.1345

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

using model chemistry: HF/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)