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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	-151.139354
Energy at 298.15K	-151.137723
HF Energy	-151.139354
Nuclear repulsion energy	46.041537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2086	2003	165.85
2	Σ	1118	1074	16.80
3	Π	375	360	48.07
3	Π	375	360	48.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.415
C2	0.000	0.000	-0.056
O3	0.000	0.000	1.103

	C1	C2	O3
C1		1.3590	2.5171
C2	1.3590		1.1581
O3	2.5171	1.1581

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

using model chemistry: HSEh1PBE/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	-151.093764
Energy at 298.15K	-151.092168
HF Energy	-151.093764
Nuclear repulsion energy	45.912385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2087	2004	113.06
2	Σ	1129	1085	33.28
3	Π	491	472	4.84
3	Π	311	299	66.99

Number	Element	Mulliken
1	C	-0.115
2	C	0.264
3	O	-0.149

	x	y	z	Total
	0.000	0.000	1.404	1.404
CHELPG
AIM
ESP

<r²>	32.928
(<r²>)^1/2	5.738

	C1	C2	O3
C1		1.3585	2.5226
C2	1.3585		1.1641
O3	2.5226	1.1641

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)