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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	-151.211631
Energy at 298.15K	-151.209957
HF Energy	-151.211631
Nuclear repulsion energy	45.831465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2068	1978	160.35
2	Σ	1122	1073	20.47
3	Π	356	341	38.50
3	Π	356	341	38.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.419
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.108

	C1	C2	O3
C1		1.3602	2.5268
C2	1.3602		1.1666
O3	2.5268	1.1666

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

using model chemistry: B1B95/6-31+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	-151.169894
Energy at 298.15K	-151.168250
HF Energy	-151.169894
Nuclear repulsion energy	45.706572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2075	1985	115.38
2	Σ	1130	1081	36.45
3	Π	439	420	1.71
3	Π	310	297	63.92

Number	Element	Mulliken
1	C	-0.226
2	C	0.522
3	O	-0.296

	x	y	z	Total
	0.000	0.000	1.249	1.249
CHELPG
AIM
ESP

<r²>	33.230
(<r²>)^1/2	5.765

	C1	C2	O3
C1		1.3613	2.5327
C2	1.3613		1.1714
O3	2.5327	1.1714

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

using model chemistry: B1B95/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)