WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CO
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-113.309453139 Hartree
Dipole Moment	0.0599 Debye
Server	default (2770055)
CPU time	2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	56.9244741	1.89879606978
c	56.9244741	1.89879606978

Molecular Orbitals

Display Range		- / 30
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.25805 Hartree
2	-	2	-10.30433 Hartree
3	-	2	-1.15790 Hartree
4	-	2	-0.57004 Hartree
5	-	2	-0.46743 Hartree
6	-	2	-0.46743 Hartree
7	-	2	-0.37145 Hartree
8	-	0	-0.02177 Hartree
9	-	0	-0.02177 Hartree
10	-	0	0.26241 Hartree
11	-	0	0.51174 Hartree
12	-	0	0.51174 Hartree
13	-	0	0.57521 Hartree
14	-	0	0.74923 Hartree
15	-	0	0.79954 Hartree
16	-	0	0.91633 Hartree
17	-	0	0.91633 Hartree
18	-	0	1.37166 Hartree
19	-	0	1.47906 Hartree
20	-	0	1.47906 Hartree
21	-	0	1.54042 Hartree
22	-	0	1.54042 Hartree
23	-	0	1.94253 Hartree
24	-	0	1.94253 Hartree
25	-	0	2.39580 Hartree
26	-	0	2.59905 Hartree
27	-	0	2.59905 Hartree
28	-	0	2.94965 Hartree
29	-	0	3.67315 Hartree
30	-	0	3.90055 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-0.50628
2	C	0.50628

Natural Atomic Orbitals

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1S)	1.999830607	-18.997972435 Hartree
2	O1 Val(2S)	1.738852511	-1.017011251 Hartree
3	O1 Ryd(3S)	0.005182717	1.767107541 Hartree
4	O1 Ryd(4S)	0.000135122	3.089986249 Hartree
5	O1 Val(2p)	1.529098199	-0.350420391 Hartree
6	O1 Ryd(3p)	0.000028461	0.910413618 Hartree
7	O1 Val(2p)	1.529098199	-0.350420391 Hartree
8	O1 Ryd(3p)	0.000028461	0.910413618 Hartree
9	O1 Val(2p)	1.676168615	-0.422215800 Hartree
10	O1 Ryd(3p)	0.001005098	1.076512352 Hartree
11	O1 Ryd(3d)	0.000000000	1.700720788 Hartree
12	O1 Ryd(3d)	0.006483480	1.787084830 Hartree
13	O1 Ryd(3d)	0.006483480	1.787084830 Hartree
14	O1 Ryd(3d)	-0.000000000	1.700720789 Hartree
15	O1 Ryd(3d)	0.013887492	2.437568850 Hartree
16	C2 Cor(1S)	1.999818120	-10.169744094 Hartree
17	C2 Val(2S)	1.665171741	-0.452297333 Hartree
18	C2 Ryd(3S)	0.019756387	0.772145908 Hartree
19	C2 Ryd(4S)	0.000055019	3.776009706 Hartree
20	C2 Val(2p)	0.462352162	-0.095333769 Hartree
21	C2 Ryd(3p)	0.000024391	0.506216611 Hartree
22	C2 Val(2p)	0.462352162	-0.095333769 Hartree
23	C2 Ryd(3p)	0.000024391	0.506216611 Hartree
24	C2 Val(2p)	0.866722732	0.085781217 Hartree
25	C2 Ryd(3p)	0.011408695	0.575279622 Hartree
26	C2 Ryd(3d)	0.000000000	1.720874694 Hartree
27	C2 Ryd(3d)	0.002013307	2.320378999 Hartree
28	C2 Ryd(3d)	0.002013307	2.320378999 Hartree
29	C2 Ryd(3d)	-0.000000000	1.720874749 Hartree
30	C2 Ryd(3d)	0.002005143	2.494275320 Hartree

Natural Hybrid Orbitals

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)O1(C2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	1.535610140	-0.352471804 Hartree
2	BD(1)C2(O1) 2s(0.00%)p1.00(99.57%)d0.00(0.43%)	0.464389860	-0.087303115 Hartree
3	BD(2)O1(C2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	1.535610140	-0.352471804 Hartree
4	BD(2)C2(O1) 2s(0.00%)p1.00(99.57%)d0.00(0.43%)	0.464389860	-0.087303115 Hartree
5	BD(3)O1(C2) 1s(45.63%)p1.17(53.60%)d0.02(0.77%)	1.440662030	-0.658632033 Hartree
6	BD(3)C2(O1) 2s(24.81%)p3.02(74.92%)d0.01(0.27%)	0.559339136	0.222744595 Hartree
7	CR(1)O1 s(100.00%)p0.00(0.00%)	1.999830141	-18.998714854 Hartree
8	CR(1)C2 s(100.00%)	1.999818041	-10.169912834 Hartree
9	LP(1)O1 s(54.50%)p0.83(45.39%)d0.00(0.11%)	1.992790686	-0.774362441 Hartree
10	LP(1)C2 s(77.25%)p0.29(22.73%)d0.00(0.02%)	1.998379763	-0.491510466 Hartree
11	RY*(1)O1 s(37.60%)p0.75(28.31%)d0.91(34.08%)	0.001729861	1.841558181 Hartree
12	RY*(2)O1 s(65.63%)p0.44(28.65%)d0.09(5.72%)	0.000039488	2.002161736 Hartree
13	RY*(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	0.910743509 Hartree
14	RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.910743509 Hartree
15	RY*(5)O1 s(92.45%)p0.06(5.83%)d0.02(1.72%)	0.000000661	1.953323063 Hartree
16	RY*(6)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.700720788 Hartree
17	RY*(7)O1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.788806353 Hartree
18	RY*(8)O1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.788806353 Hartree
19	RY*(9)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.700720789 Hartree
20	RY*(10)O1 s(4.19%)p9.13(38.22%)d13.75(57.60%)	0.000009296	2.568641852 Hartree
21	RY*(1)C2 s(34.22%)p1.92(65.78%)d0.00(0.00%)	0.007367542	0.712930429 Hartree
22	RY*(2)C2 s(63.77%)p0.57(36.23%)d0.00(0.00%)	0.000018552	0.731066403 Hartree
23	RY*(3)C2 s(0.92%)p0.32(0.30%)d99.99(98.79%)	0.000014802	2.527164862 Hartree
24	RY*(4)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	0.507855563 Hartree
25	RY*(5)C2 s(99.03%)p0.00(0.05%)d0.01(0.92%)	-0.000000000	3.548967358 Hartree
26	RY*(6)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.720874694 Hartree
27	RY*(7)C2 s(0.00%)p1.00(0.43%)d99.99(99.57%)	0.000000000	2.310709392 Hartree
28	RY*(8)C2 s(0.00%)p1.00(0.43%)d99.99(99.57%)	0.000000000	2.310709392 Hartree
29	RY*(9)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	1.720874749 Hartree
30	RY*(10)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	0.507855563 Hartree

Natural Bond Orbitals

Display Range		- / 30
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)O1-C2	2928, 2929	2.000000000	-0.467426359 Hartree
2	BD(2)O1-C2	2930, 2931	2.000000000	-0.467426359 Hartree
3	BD(3)O1-C2	2932, 2933	2.000000000	-1.215469080 Hartree
4	CR(1)O1	2934	1.999830141	-18.998714854 Hartree
5	CR(1)C2	2935	1.999818040	-10.169912829 Hartree
6	LP(1)O1	2936	1.992790686	-0.774362441 Hartree
7	LP(1)C2	2937	1.998379762	-0.491510466 Hartree
8	RY*(1)O1	2938	0.001729861	1.841558181 Hartree
9	RY*(2)O1	2939	0.000039488	2.002161736 Hartree
10	RY*(3)O1	2940	-0.000000000	0.910743509 Hartree
11	RY*(4)O1	2941	0.000000000	0.910743509 Hartree
12	RY*(5)O1	2942	0.000000661	1.953323063 Hartree
13	RY*(6)O1	2943	0.000000000	1.700720788 Hartree
14	RY*(7)O1	2944	0.000000000	1.788806353 Hartree
15	RY*(8)O1	2945	0.000000000	1.788806353 Hartree
16	RY*(9)O1	2946	0.000000000	1.700720789 Hartree
17	RY*(10)O1	2947	0.000009296	2.568641852 Hartree
18	RY*(1)C2	2948	0.007367542	0.712930429 Hartree
19	RY*(2)C2	2949	0.000018552	0.731066403 Hartree
20	RY*(3)C2	2950	0.000014802	2.527164862 Hartree
21	RY*(4)C2	2951	-0.000000000	0.507855563 Hartree
22	RY*(5)C2	2952	-0.000000000	3.548967358 Hartree
23	RY*(6)C2	2953	0.000000000	1.720874694 Hartree
24	RY*(7)C2	2954	0.000000000	2.310709392 Hartree
25	RY*(8)C2	2955	0.000000000	2.310709392 Hartree
26	RY*(9)C2	2956	-0.000000000	1.720874749 Hartree
27	RY*(10)C2	2957	-0.000000000	0.507855563 Hartree
28	BD*(1)O1-C2		0.000000000	0.027651440 Hartree
29	BD*(2)O1-C2		0.000000000	0.027651440 Hartree
30	BD*(3)O1-C2		0.000001166	0.779581643 Hartree

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SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN.

WebMO Job Summary

610651: CO, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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