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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	-151.176566
Energy at 298.15K	-151.174768
HF Energy	-151.176566
Nuclear repulsion energy	45.322051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1972	1938	105.58
2	Σ	1075	1057	28.09
3	Π	304	299	38.56
3	Π	304	299	38.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.433
C2	0.000	0.000	-0.062
O3	0.000	0.000	1.121

	C1	C2	O3
C1		1.3713	2.5537
C2	1.3713		1.1823
O3	2.5537	1.1823

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

using model chemistry: B97D3/6-31+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	-151.134538
Energy at 298.15K	-151.132743
HF Energy	-151.134538
Nuclear repulsion energy	45.129779

Number	Element	Mulliken
1	C	-0.254
2	C	0.530
3	O	-0.277

	x	y	z	Total
	0.000	0.000	1.279	1.279
CHELPG
AIM
ESP

<r²>	33.716
(<r²>)^1/2	5.807

	C1	C2	O3
C1		1.3772	2.5645
C2	1.3772		1.1874
O3	2.5645	1.1874

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

using model chemistry: B97D3/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)