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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	-151.241448
Energy at 298.15K
HF Energy	-151.241448
Nuclear repulsion energy	46.086311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2089	1998	189.45
2	Σ	1117	1069	14.43
3	Π	404	386	44.78
3	Π	404	386	44.78

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	1.100

	C1	C2	O3
C1		1.3574	2.5126
C2	1.3574		1.1552
O3	2.5126	1.1552

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

using model chemistry: wB97X-D/6-311G**

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	-151.200429
Energy at 298.15K
HF Energy	-151.200429
Nuclear repulsion energy	45.957540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2098	2007	142.10
2	Σ	1128	1079	29.76
3	Π	495	473	5.86
3	Π	326	311	66.74

Number	Element	Mulliken
1	C	-0.125
2	C	0.276
3	O	-0.151

	x	y	z	Total
	0.000	0.000	1.384	1.384
CHELPG
AIM
ESP

<r²>	32.885
(<r²>)^1/2	5.735

	C1	C2	O3
C1		1.3598	2.5184
C2	1.3598		1.1586
O3	2.5184	1.1586

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

using model chemistry: wB97X-D/6-311G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)