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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	-149.199566
Energy at 298.15K	-149.197368
HF Energy	-149.199566
Nuclear repulsion energy	44.080292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1898	1679	2.96
2	Σ	1120	991	19.34
3	Π	182	161	16.41
3	Π	182	161	16.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.460
C2	0.000	0.000	-0.081
O3	0.000	0.000	1.155

	C1	C2	O3
C1		1.3786	2.6148
C2	1.3786		1.2362
O3	2.6148	1.2362

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

using model chemistry: B3PW91/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	-149.152394
Energy at 298.15K	-149.150452
HF Energy	-149.152394
Nuclear repulsion energy	44.013230

Number	Element	Mulliken
1	C	-0.024
2	C	0.069
3	O	-0.045

	x	y	z	Total
	0.000	0.000	1.278	1.278
CHELPG
AIM
ESP

<r²>	33.223
(<r²>)^1/2	5.764

	C1	C2	O3
C1		1.3787	2.6181
C2	1.3787		1.2394
O3	2.6181	1.2394

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

using model chemistry: B3PW91/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)