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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	-151.272395
Energy at 298.15K	-151.270801
HF Energy	-151.272395
Nuclear repulsion energy	46.119267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2077	1990	167.05
2	Σ	1114	1067	18.78
3	Π	392	376	41.43
3	Π	392	376	41.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.412
C2	0.000	0.000	-0.055
O3	0.000	0.000	1.101

	C1	C2	O3
C1		1.3569	2.5130
C2	1.3569		1.1560
O3	2.5130	1.1560

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-151.226719
Energy at 298.15K	-151.225140
HF Energy	-151.226719
Nuclear repulsion energy	45.998851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2075	1988	117.59
2	Σ	1125	1078	34.25
3	Π	496	475	2.35
3	Π	320	307	63.13

Number	Element	Mulliken
1	C	-0.256
2	C	0.368
3	O	-0.112

	x	y	z	Total
	0.000	0.000	1.383	1.383
CHELPG
AIM
ESP

<r²>	32.926
(<r²>)^1/2	5.738

	C1	C2	O3
C1		1.3557	2.5178
C2	1.3557		1.1620
O3	2.5178	1.1620

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)