WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CH3F
Symmetry	C3
Basis	6-31G(d)
RB3LYP Energy	-139.733915875 Hartree
Dipole Moment	1.7153 Debye
Server	batch (498886)
CPU time	5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	156.7189007	5.22757983124
b	25.5748215	0.85308421935
c	25.5748215	0.85308421935

Display Range		- / 36
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-24.66560 Hartree
2	-	2	-10.25497 Hartree
3	-	2	-1.17281 Hartree
4	-	2	-0.69534 Hartree
5	-	2	-0.47567 Hartree
6	-	2	-0.47196 Hartree
7	-	2	-0.47196 Hartree
8	-	2	-0.33252 Hartree
9	-	2	-0.33252 Hartree
10	-	0	0.10576 Hartree
11	-	0	0.13209 Hartree
12	-	0	0.16458 Hartree
13	-	0	0.16458 Hartree
14	-	0	0.51732 Hartree
15	-	0	0.54823 Hartree
16	-	0	0.54823 Hartree
17	-	0	0.84211 Hartree
18	-	0	0.84211 Hartree
19	-	0	0.85090 Hartree
20	-	0	0.95631 Hartree
21	-	0	1.17160 Hartree
22	-	0	1.26250 Hartree
23	-	0	1.26250 Hartree
24	-	0	1.52268 Hartree
25	-	0	1.52268 Hartree
26	-	0	1.80105 Hartree
27	-	0	1.83333 Hartree
28	-	0	1.83333 Hartree
29	-	0	2.08460 Hartree
30	-	0	2.18256 Hartree
31	-	0	2.18256 Hartree
32	-	0	2.43057 Hartree
33	-	0	2.43057 Hartree
34	-	0	2.97884 Hartree
35	-	0	4.04029 Hartree
36	-	0	4.21350 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.18339
2	H	0.18639
3	F	-0.37577
4	H	0.18639
5	H	0.18639

Display Range		- / 36
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999337251	-10.158107004 Hartree
2	C1 Val(2S)	1.112478801	-0.294546275 Hartree
3	C1 Ryd(3S)	0.002440353	1.006589365 Hartree
4	C1 Ryd(4S)	0.000038174	4.116263808 Hartree
5	C1 Val(2p)	1.209350737	-0.095612019 Hartree
6	C1 Ryd(3p)	0.000734408	0.568130026 Hartree
7	C1 Val(2p)	1.209350737	-0.095612016 Hartree
8	C1 Ryd(3p)	0.000734409	0.568130185 Hartree
9	C1 Val(2p)	0.638787497	-0.078711746 Hartree
10	C1 Ryd(3p)	0.004120153	0.542331153 Hartree
11	C1 Ryd(3d)	0.000686567	1.990314948 Hartree
12	C1 Ryd(3d)	0.001616932	1.937301211 Hartree
13	C1 Ryd(3d)	0.001616931	1.937301218 Hartree
14	C1 Ryd(3d)	0.000686567	1.990314980 Hartree
15	C1 Ryd(3d)	0.001406255	2.213028442 Hartree
16	H2 Val(1S)	0.812479052	0.050487924 Hartree
17	H2 Ryd(2S)	0.001135169	0.612435793 Hartree
18	F3 Cor(1S)	1.999960599	-24.428935004 Hartree
19	F3 Val(2S)	1.849501492	-1.222537588 Hartree
20	F3 Ryd(3S)	0.000129752	2.499884140 Hartree
21	F3 Ryd(4S)	0.000000535	3.006792748 Hartree
22	F3 Val(2p)	1.969061227	-0.368108333 Hartree
23	F3 Ryd(3p)	0.000304130	1.328930536 Hartree
24	F3 Val(2p)	1.969061222	-0.368108297 Hartree
25	F3 Ryd(3p)	0.000304129	1.328930874 Hartree
26	F3 Val(2p)	1.582046553	-0.373447301 Hartree
27	F3 Ryd(3p)	0.000063224	1.743409040 Hartree
28	F3 Ryd(3d)	0.000007273	1.873495833 Hartree
29	F3 Ryd(3d)	0.001468993	2.019857798 Hartree
30	F3 Ryd(3d)	0.001468993	2.019857766 Hartree
31	F3 Ryd(3d)	0.000007273	1.873495865 Hartree
32	F3 Ryd(3d)	0.002386122	2.482609702 Hartree
33	H4 Val(1S)	0.812479077	0.050487905 Hartree
34	H4 Ryd(2S)	0.001135168	0.612435809 Hartree
35	H5 Val(1S)	0.812479077	0.050487905 Hartree
36	H5 Ryd(2S)	0.001135168	0.612435809 Hartree

Display Range		- / 36
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(H2) 1s(26.74%)p2.74(73.18%)d0.00(0.08%)	1.204597519	-0.146106564 Hartree
2	BD(1)H2(C1) 2s(100.00%)	0.812470483	0.052309980 Hartree
3	BD(1)C1(F3) 1s(19.94%)p4.01(79.88%)d0.01(0.17%)	0.562608617	-0.096327839 Hartree
4	BD(1)F3(C1) 3s(26.12%)p2.82(73.73%)d0.01(0.15%)	1.439254727	-0.578279470 Hartree
5	BD(1)C1(H4) 1s(26.74%)p2.74(73.18%)d0.00(0.08%)	1.204597493	-0.146106554 Hartree
6	BD(1)H4(C1) 4s(100.00%)	0.812470508	0.052309959 Hartree
7	BD(1)C1(H5) 1s(26.74%)p2.74(73.18%)d0.00(0.08%)	1.204597493	-0.146106554 Hartree
8	BD(1)H5(C1) 5s(100.00%)	0.812470508	0.052309959 Hartree
9	CR(1)C1 s(100.00%)	1.999336817	-10.157874489 Hartree
10	CR(1)F3 s(100.00%)	1.999960538	-24.429287829 Hartree
11	LP(1)F3 s(73.88%)p0.35(26.12%)d0.00(0.01%)	1.994828176	-1.016265544 Hartree
12	LP(2)F3 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.970461461	-0.369065432 Hartree
13	LP(3)F3 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.970461455	-0.369065395 Hartree
14	RY*(1)C1 s(27.68%)p2.60(72.10%)d0.01(0.22%)	0.003747246	0.657599394 Hartree
15	RY*(2)C1 s(0.00%)p1.00(33.79%)d1.96(66.21%)	0.001947375	1.483034616 Hartree
16	RY*(3)C1 s(0.00%)p1.00(33.79%)d1.96(66.21%)	0.001947377	1.483033639 Hartree
17	RY*(4)C1 s(0.00%)p1.00(65.63%)d0.52(34.37%)	-0.000000000	1.060371144 Hartree
18	RY*(5)C1 s(72.52%)p0.38(27.48%)d0.00(0.00%)	0.000002117	0.922022368 Hartree
19	RY*(6)C1 s(0.00%)p1.00(0.68%)d99.99(99.32%)	-0.000000000	1.947024557 Hartree
20	RY*(7)C1 s(99.57%)p0.00(0.43%)d0.00(0.00%)	0.000000354	4.079106695 Hartree
21	RY*(8)C1 s(0.00%)p1.00(65.64%)d0.52(34.36%)	-0.000000000	1.060423356 Hartree
22	RY*(9)C1 s(0.00%)p1.00(0.68%)d99.99(99.32%)	0.000000000	1.947077939 Hartree
23	RY*(10)C1 s(0.05%)p7.11(0.38%)d99.99(99.56%)	0.000003364	2.199944567 Hartree
24	RY*(1)H2 s(100.00%)	0.001143738	0.610613737 Hartree
25	RY*(1)F3 s(0.00%)p1.00(77.00%)d0.30(23.00%)	0.000380162	1.384545027 Hartree
26	RY*(2)F3 s(0.00%)p1.00(77.00%)d0.30(23.00%)	0.000380161	1.384545575 Hartree
27	RY*(3)F3 s(79.54%)p0.10(7.63%)d0.16(12.83%)	0.000034678	2.065213720 Hartree
28	RY*(4)F3 s(99.86%)p0.00(0.00%)d0.00(0.14%)	0.000000128	3.218899763 Hartree
29	RY*(5)F3 s(6.64%)p13.92(92.42%)d0.14(0.94%)	0.000003282	1.828816446 Hartree
30	RY*(6)F3 s(0.00%)p1.00(2.07%)d47.36(97.93%)	-0.000000000	1.859674158 Hartree
31	RY*(7)F3 s(0.00%)p1.00(21.00%)d3.76(79.00%)	-0.000000000	1.979022082 Hartree
32	RY*(8)F3 s(0.00%)p1.00(21.80%)d3.59(78.20%)	0.000000000	1.974836153 Hartree
33	RY*(9)F3 s(0.00%)p1.00(1.27%)d77.59(98.73%)	-0.000000000	1.863859876 Hartree
34	RY*(10)F3 s(13.97%)p0.01(0.11%)d6.15(85.92%)	0.000006750	2.618678651 Hartree
35	RY*(1)H4 s(100.00%)	0.001143737	0.610613754 Hartree
36	RY*(1)H5 s(100.00%)	0.001143737	0.610613754 Hartree

Display Range		- / 36
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-H2	209, 210	1.998588385	-0.530969731 Hartree
2	BD(1)C1-F3	211, 212	1.999266097	-0.906286354 Hartree
3	BD(1)C1-H4	213, 214	1.998588387	-0.530969731 Hartree
4	BD(1)C1-H5	215, 216	1.998588387	-0.530969731 Hartree
5	CR(1)C1	217	1.999336817	-10.157874489 Hartree
6	CR(1)F3	218	1.999960536	-24.429287816 Hartree
7	LP(1)F3	219	1.994828175	-1.016265544 Hartree
8	LP(2)F3	220	1.970461461	-0.369065432 Hartree
9	LP(3)F3	221	1.970461455	-0.369065395 Hartree
10	RY*(1)C1	222	0.003747246	0.657599394 Hartree
11	RY*(2)C1	223	0.001947375	1.483034616 Hartree
12	RY*(3)C1	224	0.001947377	1.483033639 Hartree
13	RY*(4)C1	225	-0.000000000	1.060371144 Hartree
14	RY*(5)C1	226	0.000002117	0.922022368 Hartree
15	RY*(6)C1	227	-0.000000000	1.947024557 Hartree
16	RY*(7)C1	228	0.000000354	4.079106695 Hartree
17	RY*(8)C1	229	-0.000000000	1.060423356 Hartree
18	RY*(9)C1	230	0.000000000	1.947077939 Hartree
19	RY*(10)C1	231	0.000003364	2.199944567 Hartree
20	RY*(1)H2	232	0.001143738	0.610613737 Hartree
21	RY*(1)F3	233	0.000380162	1.384545027 Hartree
22	RY*(2)F3	234	0.000380161	1.384545575 Hartree
23	RY*(3)F3	235	0.000034678	2.065213720 Hartree
24	RY*(4)F3	236	0.000000128	3.218899763 Hartree
25	RY*(5)F3	237	0.000003282	1.828816446 Hartree
26	RY*(6)F3	238	-0.000000000	1.859674158 Hartree
27	RY*(7)F3	239	-0.000000000	1.979022082 Hartree
28	RY*(8)F3	240	0.000000000	1.974836153 Hartree
29	RY*(9)F3	241	-0.000000000	1.863859876 Hartree
30	RY*(10)F3	242	0.000006750	2.618678651 Hartree
31	RY*(1)H4	243	0.001143737	0.610613754 Hartree
32	RY*(1)H5	244	0.001143737	0.610613754 Hartree
33	BD*(1)C1-H2		0.018479617	0.437173147 Hartree
34	BD*(1)C1-F3		0.002597247	0.231679045 Hartree
35	BD*(1)C1-H4		0.018479613	0.437173137 Hartree
36	BD*(1)C1-H5		0.018479613	0.437173137 Hartree

LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO