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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	-149.212863
Energy at 298.15K	-149.210816
HF Energy	-149.212863
Nuclear repulsion energy	44.242719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1917	1693	3.82
2	Σ	1140	1007	19.92
3	Π	237	209	13.82
3	Π	237	209	13.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.453
C2	0.000	0.000	-0.082
O3	0.000	0.000	1.151

	C1	C2	O3
C1		1.3718	2.6046
C2	1.3718		1.2328
O3	2.6046	1.2328

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

using model chemistry: B1B95/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	-149.166645
Energy at 298.15K	-149.164745
HF Energy	-149.166645
Nuclear repulsion energy	44.180353

Number	Element	Mulliken
1	C	-0.021
2	C	0.070
3	O	-0.050

	x	y	z	Total
	0.000	0.000	1.236	1.236
CHELPG
AIM
ESP

<r²>	33.036
(<r²>)^1/2	5.748

	C1	C2	O3
C1		1.3730	2.6081
C2	1.3730		1.2350
O3	2.6081	1.2350

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

using model chemistry: B1B95/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)