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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	-151.115316
Energy at 298.15K	-151.113502
HF Energy	-151.115316
Nuclear repulsion energy	45.217912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1965	1953	96.20
2	Σ	1057	1051	29.09
3	Π	296	295	32.80
3	Π	296	295	32.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.439
C2	0.000	0.000	-0.058
O3	0.000	0.000	1.123

	C1	C2	O3
C1		1.3810	2.5620
C2	1.3810		1.1809
O3	2.5620	1.1809

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-151.072722
Energy at 298.15K	-151.070877
HF Energy	-151.072722
Nuclear repulsion energy	45.082032

Number	Element	Mulliken
1	C	-0.312
2	C	0.420
3	O	-0.108

	x	y	z	Total
	0.000	0.000	1.334	1.334
CHELPG
AIM
ESP

<r²>	33.866
(<r²>)^1/2	5.819

	C1	C2	O3
C1		1.3796	2.5676
C2	1.3796		1.1880
O3	2.5676	1.1880

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)