WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CH4NO(1+)
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-169.231350086 Hartree
MP2 Energy	-169.70112295642 Hartree
Dipole Moment	6.1418 Debye
Server	batch (273020)
CPU time	1.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	53.4912238	1.78427516679
b	9.8338457	0.32802178432
c	8.7075645	0.29045308738

Atom	Symbol	Charge
1	N	-0.930503
2	C	0.468666
3	O	-0.313150
4	H	0.306624
5	H	0.487113
6	H	0.494136
7	H	0.487113

Display Range		- / 53
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.84517 Hartree
2	-	2	-15.94039 Hartree
3	-	2	-11.63711 Hartree
4	-	2	-1.67692 Hartree
5	-	2	-1.52869 Hartree
6	-	2	-1.11332 Hartree
7	-	2	-1.01054 Hartree
8	-	2	-0.99899 Hartree
9	-	2	-0.93419 Hartree
10	-	2	-0.89717 Hartree
11	-	2	-0.77978 Hartree
12	-	2	-0.71182 Hartree
13	-	0	-0.09412 Hartree
14	-	0	-0.04811 Hartree
15	-	0	0.02681 Hartree
16	-	0	0.02919 Hartree
17	-	0	0.03447 Hartree
18	-	0	0.13944 Hartree
19	-	0	0.19339 Hartree
20	-	0	0.49561 Hartree
21	-	0	0.55152 Hartree
22	-	0	0.57433 Hartree
23	-	0	0.65290 Hartree
24	-	0	0.67686 Hartree
25	-	0	0.73458 Hartree
26	-	0	0.77758 Hartree
27	-	0	0.85408 Hartree
28	-	0	0.85455 Hartree
29	-	0	0.86072 Hartree
30	-	0	0.88341 Hartree
31	-	0	0.95014 Hartree
32	-	0	1.05170 Hartree
33	-	0	1.11085 Hartree
34	-	0	1.33121 Hartree
35	-	0	1.38545 Hartree
36	-	0	1.48527 Hartree
37	-	0	1.55162 Hartree
38	-	0	1.67219 Hartree
39	-	0	1.80231 Hartree
40	-	0	1.80619 Hartree
41	-	0	1.88276 Hartree
42	-	0	2.08409 Hartree
43	-	0	2.11671 Hartree
44	-	0	2.28702 Hartree
45	-	0	2.38763 Hartree
46	-	0	2.43794 Hartree
47	-	0	2.60115 Hartree
48	-	0	2.66528 Hartree
49	-	0	2.93003 Hartree
50	-	0	3.08413 Hartree
51	-	0	3.87919 Hartree
52	-	0	3.97901 Hartree
53	-	0	4.28490 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	-0.91651
2	C	0.66461
3	O	-0.47145
4	H	0.22932
5	H	0.49592
6	H	0.50218
7	H	0.49592

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999685340	-15.790929807 Hartree
2	N1 Val(2S)	1.454263408	-1.122185623 Hartree
3	N1 Ryd(3S)	0.000620683	1.350679463 Hartree
4	N1 Ryd(4S)	0.000005235	3.847413496 Hartree
5	N1 Val(2p)	1.493437826	-0.640306095 Hartree
6	N1 Ryd(3p)	0.001195034	0.793822201 Hartree
7	N1 Val(2p)	1.460333823	-0.635753320 Hartree
8	N1 Ryd(3p)	0.001385179	0.720483055 Hartree
9	N1 Val(2p)	1.500022220	-0.639720808 Hartree
10	N1 Ryd(3p)	0.000065311	0.742712810 Hartree
11	N1 Ryd(3d)	0.001612322	2.283773144 Hartree
12	N1 Ryd(3d)	0.001949217	2.274912116 Hartree
13	N1 Ryd(3d)	0.000095181	1.649460629 Hartree
14	N1 Ryd(3d)	0.000678368	1.870906913 Hartree
15	N1 Ryd(3d)	0.001161050	2.152783964 Hartree
16	C2 Cor(1S)	1.999593546	-11.528369796 Hartree
17	C2 Val(2S)	0.940571920	-0.503906200 Hartree
18	C2 Ryd(3S)	0.008559454	0.895266895 Hartree
19	C2 Ryd(4S)	0.000274930	3.849635194 Hartree
20	C2 Val(2p)	0.797182010	-0.177740095 Hartree
21	C2 Ryd(3p)	0.015432969	0.598006643 Hartree
22	C2 Val(2p)	0.854820896	-0.239657004 Hartree
23	C2 Ryd(3p)	0.001424145	0.632422281 Hartree
24	C2 Val(2p)	0.704416750	-0.294754496 Hartree
25	C2 Ryd(3p)	0.002430727	0.488481820 Hartree
26	C2 Ryd(3d)	0.005855720	2.588699503 Hartree
27	C2 Ryd(3d)	0.002072560	2.284755948 Hartree
28	C2 Ryd(3d)	0.000159673	1.820154858 Hartree
29	C2 Ryd(3d)	0.001695768	2.406769361 Hartree
30	C2 Ryd(3d)	0.000900482	2.255904065 Hartree
31	O3 Cor(1S)	1.999785862	-20.570099536 Hartree
32	O3 Val(2S)	1.704585330	-1.409254710 Hartree
33	O3 Ryd(3S)	0.000995587	1.656998304 Hartree
34	O3 Ryd(4S)	0.000020462	3.640894038 Hartree
35	O3 Val(2p)	1.599795670	-0.687507284 Hartree
36	O3 Ryd(3p)	0.000418152	1.231810510 Hartree
37	O3 Val(2p)	1.846241722	-0.688364487 Hartree
38	O3 Ryd(3p)	0.002975009	1.144492059 Hartree
39	O3 Val(2p)	1.290557310	-0.513411533 Hartree
40	O3 Ryd(3p)	0.000033966	1.040097071 Hartree
41	O3 Ryd(3d)	0.007290807	2.013200607 Hartree
42	O3 Ryd(3d)	0.008561358	1.899625009 Hartree
43	O3 Ryd(3d)	0.000002908	1.844192479 Hartree
44	O3 Ryd(3d)	0.007851100	2.409894868 Hartree
45	O3 Ryd(3d)	0.002331659	2.052416761 Hartree
46	H4 Val(1S)	0.769075851	-0.094731942 Hartree
47	H4 Ryd(2S)	0.001603427	0.512257397 Hartree
48	H5 Val(1S)	0.503733874	0.024160182 Hartree
49	H5 Ryd(2S)	0.000342605	0.455490847 Hartree
50	H6 Val(1S)	0.496435318	0.038150112 Hartree
51	H6 Ryd(2S)	0.001383799	0.476201240 Hartree
52	H7 Val(1S)	0.503733874	0.024160182 Hartree
53	H7 Ryd(2S)	0.000342605	0.455490847 Hartree

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(C2) 1s(26.30%)p2.80(73.63%)d0.00(0.07%)	1.427117038	-0.752039788 Hartree
2	BD(1)C2(N1) 2s(24.70%)p3.03(74.93%)d0.01(0.37%)	0.682650127	-0.266737181 Hartree
3	BD(1)N1(H5) 1s(24.58%)p3.06(75.32%)d0.00(0.09%)	1.491613856	-0.756758542 Hartree
4	BD(1)H5(N1) 5s(100.00%)	0.503732837	0.025223480 Hartree
5	BD(1)N1(H6) 1s(24.51%)p3.08(75.40%)d0.00(0.09%)	1.503547858	-0.758494311 Hartree
6	BD(1)H6(N1) 6s(100.00%)	0.496428043	0.040997223 Hartree
7	BD(1)N1(H7) 1s(24.58%)p3.06(75.32%)d0.00(0.09%)	1.491613856	-0.756758542 Hartree
8	BD(1)H7(N1) 7s(100.00%)	0.503732837	0.025223480 Hartree
9	BD(1)C2(O3) 2s(34.96%)p1.85(64.83%)d0.01(0.21%)	0.670258813	-0.097575794 Hartree
10	BD(1)O3(C2) 3s(42.59%)p1.33(56.80%)d0.01(0.61%)	1.331091252	-0.892264531 Hartree
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.71%)d0.00(0.29%)	0.707382847	-0.294731982 Hartree
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.34%)d0.01(0.66%)	1.299152444	-0.519409492 Hartree
13	BD(1)C2(H4) 2s(40.51%)p1.46(59.34%)d0.00(0.16%)	1.252127937	-0.477820148 Hartree
14	BD(1)H4(C2) 4s(100.00%)	0.769030103	-0.089884060 Hartree
15	CR(1)N1 s(100.00%)	1.999685097	-15.791071984 Hartree
16	CR(1)C2 s(100.00%)	1.999592167	-11.528434521 Hartree
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999784512	-20.571397669 Hartree
18	LP(1)O3 s(57.22%)p0.75(42.69%)d0.00(0.09%)	1.984200987	-1.199778342 Hartree
19	LP(2)O3 s(0.15%)p99.99(99.47%)d2.53(0.38%)	1.853378941	-0.693819470 Hartree
20	RY*(1)N1 s(13.14%)p6.47(85.00%)d0.14(1.86%)	0.001643249	0.927492741 Hartree
21	RY*(2)N1 s(23.34%)p2.86(66.69%)d0.43(9.96%)	0.000988202	1.011374291 Hartree
22	RY*(3)N1 s(0.00%)p1.00(16.13%)d5.20(83.87%)	0.000234748	1.929332915 Hartree
23	RY*(4)N1 s(13.12%)p1.31(17.15%)d5.32(69.73%)	0.000047097	1.804644903 Hartree
24	RY*(5)N1 s(53.86%)p0.37(19.97%)d0.49(26.17%)	0.000012212	1.385203277 Hartree
25	RY*(6)N1 s(0.32%)p19.50(6.33%)d99.99(93.35%)	0.000000330	2.167318175 Hartree
26	RY*(7)N1 s(0.00%)p1.00(75.29%)d0.33(24.71%)	0.000000000	0.996984622 Hartree
27	RY*(8)N1 s(0.00%)p1.00(8.70%)d10.50(91.30%)	0.000000000	1.734871672 Hartree
28	RY*(9)N1 s(95.50%)p0.02(1.68%)d0.03(2.82%)	0.000003367	3.675540899 Hartree
29	RY*(10)N1 s(0.74%)p4.58(3.37%)d99.99(95.89%)	0.000003286	2.040411811 Hartree
30	RY*(1)C2 s(22.50%)p3.44(77.34%)d0.01(0.16%)	0.013208551	0.650211823 Hartree
31	RY*(2)C2 s(16.32%)p0.38(6.24%)d4.75(77.45%)	0.006917442	2.123343963 Hartree
32	RY*(3)C2 s(0.00%)p1.00(83.22%)d0.20(16.78%)	0.001696863	0.754278702 Hartree
33	RY*(4)C2 s(16.72%)p4.13(69.12%)d0.85(14.16%)	0.001419904	1.026189804 Hartree
34	RY*(5)C2 s(44.34%)p0.84(37.30%)d0.41(18.37%)	0.000093542	1.907966256 Hartree
35	RY*(6)C2 s(36.99%)p0.09(3.30%)d1.61(59.71%)	0.000031011	2.031974880 Hartree
36	RY*(7)C2 s(59.51%)p0.06(3.42%)d0.62(37.06%)	0.000010314	3.393498939 Hartree
37	RY*(8)C2 s(0.00%)p1.00(3.40%)d28.37(96.60%)	0.000000000	1.788782490 Hartree
38	RY*(9)C2 s(0.00%)p1.00(13.67%)d6.32(86.33%)	0.000000000	2.050308920 Hartree
39	RY*(10)C2 s(3.45%)p1.21(4.19%)d26.74(92.36%)	0.000002031	2.014412826 Hartree
40	RY*(1)O3 s(9.76%)p8.70(84.93%)d0.54(5.31%)	0.003373930	1.363600233 Hartree
41	RY*(2)O3 s(33.53%)p0.73(24.63%)d1.25(41.85%)	0.000369884	1.642767430 Hartree
42	RY*(3)O3 s(40.27%)p1.12(45.06%)d0.36(14.66%)	0.000064538	1.288926431 Hartree
43	RY*(4)O3 s(4.11%)p10.56(43.37%)d12.78(52.52%)	0.000024341	2.389536142 Hartree
44	RY*(5)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000104	1.040955648 Hartree
45	RY*(6)O3 s(12.71%)p0.12(1.46%)d6.75(85.82%)	0.000002175	2.063537808 Hartree
46	RY*(7)O3 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000002656	1.904764993 Hartree
47	RY*(8)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000338	1.844191877 Hartree
48	RY*(9)O3 s(98.24%)p0.01(1.15%)d0.01(0.61%)	0.000000102	3.513946795 Hartree
49	RY*(10)O3 s(1.42%)p0.31(0.44%)d69.34(98.14%)	0.000000698	1.889426301 Hartree
50	RY*(1)H4 s(100.00%)	0.001649176	0.507409515 Hartree
51	RY*(1)H5 s(100.00%)	0.000343643	0.454427549 Hartree
52	RY*(1)H6 s(100.00%)	0.001391073	0.473354129 Hartree
53	RY*(1)H7 s(100.00%)	0.000343643	0.454427549 Hartree

Display Range		- / 53
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-C2	458, 459	1.996170585	-1.186974821 Hartree
2	BD(1)N1-H5	460, 461	1.992034495	-1.159933180 Hartree
3	BD(1)N1-H6	462, 463	1.995564952	-1.152901066 Hartree
4	BD(1)N1-H7	464, 465	1.992034495	-1.159933180 Hartree
5	BD(1)C2-O3	466, 467	1.998157817	-1.686911329 Hartree
6	BD(2)C2-O3	468, 469	1.995608146	-0.784283691 Hartree
7	BD(1)C2-H4	470, 471	1.984773898	-1.028160283 Hartree
8	CR(1)N1	472	1.999685097	-15.791071984 Hartree
9	CR(1)C2	473	1.999592167	-11.528434521 Hartree
10	CR(1)O3	474	1.999784512	-20.571397669 Hartree
11	LP(1)O3	475	1.984200987	-1.199778342 Hartree
12	LP(2)O3	476	1.853378941	-0.693819470 Hartree
13	RY*(1)N1	477	0.001643249	0.927492741 Hartree
14	RY*(2)N1	478	0.000988202	1.011374291 Hartree
15	RY*(3)N1	479	0.000234748	1.929332915 Hartree
16	RY*(4)N1	480	0.000047097	1.804644903 Hartree
17	RY*(5)N1	481	0.000012212	1.385203277 Hartree
18	RY*(6)N1	482	0.000000330	2.167318175 Hartree
19	RY*(7)N1	483	0.000000000	0.996984622 Hartree
20	RY*(8)N1	484	0.000000000	1.734871672 Hartree
21	RY*(9)N1	485	0.000003367	3.675540899 Hartree
22	RY*(10)N1	486	0.000003286	2.040411811 Hartree
23	RY*(1)C2	487	0.013208551	0.650211823 Hartree
24	RY*(2)C2	488	0.006917442	2.123343963 Hartree
25	RY*(3)C2	489	0.001696863	0.754278702 Hartree
26	RY*(4)C2	490	0.001419904	1.026189804 Hartree
27	RY*(5)C2	491	0.000093542	1.907966256 Hartree
28	RY*(6)C2	492	0.000031011	2.031974880 Hartree
29	RY*(7)C2	493	0.000010314	3.393498939 Hartree
30	RY*(8)C2	494	0.000000000	1.788782490 Hartree
31	RY*(9)C2	495	0.000000000	2.050308920 Hartree
32	RY*(10)C2	496	0.000002031	2.014412826 Hartree
33	RY*(1)O3	497	0.003373930	1.363600233 Hartree
34	RY*(2)O3	498	0.000369884	1.642767430 Hartree
35	RY*(3)O3	499	0.000064538	1.288926431 Hartree
36	RY*(4)O3	500	0.000024341	2.389536142 Hartree
37	RY*(5)O3	501	0.000000104	1.040955648 Hartree
38	RY*(6)O3	502	0.000002175	2.063537808 Hartree
39	RY*(7)O3	503	0.000002656	1.904764993 Hartree
40	RY*(8)O3	504	0.000000338	1.844191877 Hartree
41	RY*(9)O3	505	0.000000102	3.513946795 Hartree
42	RY*(10)O3	506	0.000000698	1.889426301 Hartree
43	RY*(1)H4	507	0.001649176	0.507409515 Hartree
44	RY*(1)H5	508	0.000343643	0.454427549 Hartree
45	RY*(1)H6	509	0.001391073	0.473354129 Hartree
46	RY*(1)H7	510	0.000343643	0.454427549 Hartree
47	BD*(1)N1-C2		0.113596579	0.168197852 Hartree
48	BD*(1)N1-H5		0.003312196	0.428398119 Hartree
49	BD*(1)N1-H6		0.004410949	0.435403978 Hartree
50	BD*(1)N1-H7		0.003312196	0.428398119 Hartree
51	BD*(1)C2-O3		0.003192248	0.697071004 Hartree
52	BD*(2)C2-O3		0.010927145	-0.029857783 Hartree
53	BD*(1)C2-H4		0.036384141	0.460456075 Hartree

IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES