WebMO Job Summary

395502: CH4 methane, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry CH4
Symmetry TD
Basis 6-311+G(2d,p)
RB3LYP Energy -40.5348912258 Hartree
Dipole Moment 0.0000 Debye
Server class (397075)
CPU time 77.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 158.2741694 5.27945801092
b 158.2741694 5.27945801092
c 158.2741694 5.27945801092

Partial Charges

Atom Symbol Charge
1 C -0.448278  
2 H 0.112070  
3 H 0.112070  
4 H 0.112070  
5 H 0.112070  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -10.15212
2 A1 2 - -0.69681
3 T2 2 - -0.39565
4 T2 2 - -0.39565
5 T2 2 - -0.39565
6 A1 0 - 0.00957
7 T2 0 - 0.05685
8 T2 0 - 0.05685
9 T2 0 - 0.05685
10 T2 0 - 0.14592
11 T2 0 - 0.14592
12 T2 0 - 0.14592
13 A1 0 - 0.21077
14 T2 0 - 0.39799
15 T2 0 - 0.39799
16 T2 0 - 0.39799
17 T2 0 - 0.57821
18 T2 0 - 0.57821
19 T2 0 - 0.57821
20 E 0 - 0.58483
21 E 0 - 0.58483
22 A1 0 - 0.60481
23 A1 0 - 0.82422
24 T2 0 - 1.02848
25 T2 0 - 1.02848
26 T2 0 - 1.02848
27 T1 0 - 1.45487
28 T1 0 - 1.45487
29 T1 0 - 1.45487
30 T2 0 - 1.83299
31 T2 0 - 1.83299
32 T2 0 - 1.83299
33 T2 0 - 2.15506
34 T2 0 - 2.15506
35 T2 0 - 2.15506
36 A1 0 - 2.27837
37 E 0 - 2.31846
38 E 0 - 2.31846
39 T2 0 - 2.62068
40 T2 0 - 2.62068
41 T2 0 - 2.62068
42 A1 0 - 2.87498
43 T2 0 - 3.11974
44 T2 0 - 3.11974
45 T2 0 - 3.11974
46 E 0 - 3.2442
47 E 0 - 3.2442
48 T2 0 - 4.20028
49 T2 0 - 4.20028
50 T2 0 - 4.20028
51 A1 0 - 24.02229
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.80674  
2 H 0.20169  
3 H 0.20169  
4 H 0.20169  
5 H 0.20169  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999484764 - -10.011119461
2 C1 Val(2S) 1.159962115 - -0.279655799
3 C1 Ryd(4S) -0.000000000 - 0.786166112
4 C1 Ryd(5S) 0.000000000 - 23.437685711
5 C1 Ryd(3S) -0.000000000 - 0.252877923
6 C1 Val(2p) 1.215013603 - -0.094947639
7 C1 Ryd(3p) 0.000000000 - 0.656864323
8 C1 Ryd(5p) 0.000000000 - 2.225608639
9 C1 Ryd(4p) 0.000000000 - 0.838942175
10 C1 Val(2p) 1.215013603 - -0.094947639
11 C1 Ryd(3p) 0.000000000 - 0.656864323
12 C1 Ryd(5p) 0.000000000 - 2.225608639
13 C1 Ryd(4p) 0.000000000 - 0.838942175
14 C1 Val(2p) 1.215013603 - -0.094947639
15 C1 Ryd(3p) 0.000000000 - 0.656864323
16 C1 Ryd(5p) 0.000000000 - 2.225608639
17 C1 Ryd(4p) 0.000000000 - 0.838942175
18 C1 Ryd(4d) 0.000751270 - 3.166919737
19 C1 Ryd(3d) -0.000000000 - 1.684056950
20 C1 Ryd(4d) 0.000751270 - 3.166919737
21 C1 Ryd(3d) -0.000000000 - 1.684056950
22 C1 Ryd(4d) 0.000751270 - 3.166919737
23 C1 Ryd(3d) -0.000000000 - 1.684056950
24 C1 Ryd(4d) 0.000000000 - 2.833810520
25 C1 Ryd(3d) 0.000000000 - 1.370720361
26 C1 Ryd(4d) 0.000000000 - 2.833810520
27 C1 Ryd(3d) 0.000000000 - 1.370720361
28 H2 Val(1S) 0.797554304 - 0.036096939
29 H2 Ryd(2S) 0.000148469 - 1.082929637
30 H2 Ryd(3S) 0.000055586 - 1.591045243
31 H2 Ryd(2p) 0.000185422 - 2.082477604
32 H2 Ryd(2p) 0.000185422 - 2.082477604
33 H2 Ryd(2p) 0.000185422 - 2.082477604
34 H3 Val(1S) 0.797554304 - 0.036096939
35 H3 Ryd(2S) 0.000148469 - 1.082929637
36 H3 Ryd(3S) 0.000055586 - 1.591045243
37 H3 Ryd(2p) 0.000185422 - 2.082477604
38 H3 Ryd(2p) 0.000185422 - 2.082477604
39 H3 Ryd(2p) 0.000185422 - 2.082477604
40 H4 Val(1S) 0.797554304 - 0.036096939
41 H4 Ryd(2S) 0.000148469 - 1.082929637
42 H4 Ryd(3S) 0.000055586 - 1.591045243
43 H4 Ryd(2p) 0.000185422 - 2.082477604
44 H4 Ryd(2p) 0.000185422 - 2.082477604
45 H4 Ryd(2p) 0.000185422 - 2.082477604
46 H5 Val(1S) 0.797554304 - 0.036096939
47 H5 Ryd(2S) 0.000148469 - 1.082929637
48 H5 Ryd(3S) 0.000055586 - 1.591045243
49 H5 Ryd(2p) 0.000185422 - 2.082477604
50 H5 Ryd(2p) 0.000185422 - 2.082477604
51 H5 Ryd(2p) 0.000185422 - 2.082477604

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(H2) 1s(25.00%)p3.00(74.95%)d0.00(0.05%) 1.201814184 - -0.138783992
2 BD(1)H2(C1) 2s(99.95%)p0.00(0.05%) 0.797935754 - 0.037257342
3 BD(1)C1(H3) 1s(25.00%)p3.00(74.95%)d0.00(0.05%) 1.201814184 - -0.138783992
4 BD(1)H3(C1) 3s(99.95%)p0.00(0.05%) 0.797935754 - 0.037257342
5 BD(1)C1(H4) 1s(25.00%)p3.00(74.95%)d0.00(0.05%) 1.201814184 - -0.138783992
6 BD(1)H4(C1) 4s(99.95%)p0.00(0.05%) 0.797935754 - 0.037257342
7 BD(1)C1(H5) 1s(25.00%)p3.00(74.95%)d0.00(0.05%) 1.201814184 - -0.138783992
8 BD(1)H5(C1) 5s(99.95%)p0.00(0.05%) 0.797935754 - 0.037257342
9 CR(1)C1 s(100.00%) 1.999484761 - -10.011018064
10 RY*(1)C1 s(100.00%) -0.000000000 - 0.786166112
11 RY*(2)C1 s(100.00%) 0.000000000 - 23.437685711
12 RY*(3)C1 s(100.00%) -0.000000000 - 0.252877923
13 RY*(4)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.656864323
14 RY*(5)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.225608639
15 RY*(6)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.838942175
16 RY*(7)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.656864323
17 RY*(8)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.225608639
18 RY*(9)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.838942175
19 RY*(10)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.656864323
20 RY*(11)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.225608639
21 RY*(12)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.838942175
22 RY*(13)C1 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000000000 - 3.163765021
23 RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.684056950
24 RY*(15)C1 s(0.00%)p1.00(0.06%)d99.99(99.94%) -0.000000000 - 3.163765021
25 RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.684056950
26 RY*(17)C1 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000000000 - 3.163765021
27 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.684056950
28 RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.833810520
29 RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.370720361
30 RY*(21)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.833810520
31 RY*(22)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.370720361
32 RY*(1)H2 s(89.40%)p0.12(10.60%) 0.000166056 - 1.217172511
33 RY*(2)H2 s(0.00%)p1.00(100.00%) 0.000078386 - 1.759131257
34 RY*(3)H2 s(0.00%)p1.00(100.00%) 0.000078386 - 1.759131257
35 RY*(4)H2 s(99.36%)p0.01(0.64%) 0.000056044 - 1.720941154
36 RY*(5)H2 s(11.29%)p7.86(88.71%) -0.000000000 - 2.463871112
37 RY*(1)H3 s(89.40%)p0.12(10.60%) 0.000166056 - 1.217172511
38 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000078386 - 1.759131257
39 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000078386 - 1.759131257
40 RY*(4)H3 s(99.36%)p0.01(0.64%) 0.000056044 - 1.720941154
41 RY*(5)H3 s(11.29%)p7.86(88.71%) -0.000000000 - 2.463871112
42 RY*(1)H4 s(89.40%)p0.12(10.60%) 0.000166056 - 1.217172511
43 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000078386 - 1.759131257
44 RY*(3)H4 s(0.00%)p1.00(100.00%) 0.000078386 - 1.759131257
45 RY*(4)H4 s(99.36%)p0.01(0.64%) 0.000056044 - 1.720941154
46 RY*(5)H4 s(11.29%)p7.86(88.71%) -0.000000000 - 2.463871112
47 RY*(1)H5 s(89.40%)p0.12(10.60%) 0.000166056 - 1.217172511
48 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000078386 - 1.759131257
49 RY*(3)H5 s(0.00%)p1.00(100.00%) 0.000078386 - 1.759131257
50 RY*(4)H5 s(99.36%)p0.01(0.64%) 0.000056044 - 1.720941154
51 RY*(5)H5 s(11.29%)p7.86(88.71%) -0.000000000 - 2.463871112

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-H2 301, 302 1.999447509 - -0.505040381
2 BD(1)C1-H3 303, 304 1.999447509 - -0.505040381
3 BD(1)C1-H4 305, 306 1.999447509 - -0.505040381
4 BD(1)C1-H5 307, 308 1.999447509 - -0.505040381
5 CR(1)C1 309 1.999484761 - -10.011018064
6 RY*(1)C1 310 -0.000000000 - 0.786166112
7 RY*(2)C1 311 0.000000000 - 23.437685711
8 RY*(3)C1 312 -0.000000000 - 0.252877923
9 RY*(4)C1 313 0.000000000 - 0.656864323
10 RY*(5)C1 314 0.000000000 - 2.225608639
11 RY*(6)C1 315 0.000000000 - 0.838942175
12 RY*(7)C1 316 0.000000000 - 0.656864323
13 RY*(8)C1 317 0.000000000 - 2.225608639
14 RY*(9)C1 318 0.000000000 - 0.838942175
15 RY*(10)C1 319 0.000000000 - 0.656864323
16 RY*(11)C1 320 0.000000000 - 2.225608639
17 RY*(12)C1 321 0.000000000 - 0.838942175
18 RY*(13)C1 322 0.000000000 - 3.163765021
19 RY*(14)C1 323 -0.000000000 - 1.684056950
20 RY*(15)C1 324 -0.000000000 - 3.163765021
21 RY*(16)C1 325 0.000000000 - 1.684056950
22 RY*(17)C1 326 0.000000000 - 3.163765021
23 RY*(18)C1 327 -0.000000000 - 1.684056950
24 RY*(19)C1 328 0.000000000 - 2.833810520
25 RY*(20)C1 329 0.000000000 - 1.370720361
26 RY*(21)C1 330 0.000000000 - 2.833810520
27 RY*(22)C1 331 0.000000000 - 1.370720361
28 RY*(1)H2 332 0.000166056 - 1.217172511
29 RY*(2)H2 333 0.000078386 - 1.759131257
30 RY*(3)H2 334 0.000078386 - 1.759131257
31 RY*(4)H2 335 0.000056044 - 1.720941154
32 RY*(5)H2 336 -0.000000000 - 2.463871112
33 RY*(1)H3 337 0.000166056 - 1.217172511
34 RY*(2)H3 338 0.000078386 - 1.759131257
35 RY*(3)H3 339 0.000078386 - 1.759131257
36 RY*(4)H3 340 0.000056044 - 1.720941154
37 RY*(5)H3 341 -0.000000000 - 2.463871112
38 RY*(1)H4 342 0.000166056 - 1.217172511
39 RY*(2)H4 343 0.000078386 - 1.759131257
40 RY*(3)H4 344 0.000078386 - 1.759131257
41 RY*(4)H4 345 0.000056044 - 1.720941154
42 RY*(5)H4 346 -0.000000000 - 2.463871112
43 RY*(1)H5 347 0.000166056 - 1.217172511
44 RY*(2)H5 348 0.000078386 - 1.759131257
45 RY*(3)H5 349 0.000078386 - 1.759131257
46 RY*(4)H5 350 0.000056044 - 1.720941154
47 RY*(5)H5 351 -0.000000000 - 2.463871112
48 BD*(1)C1-H2 0.000302429 - 0.403513731
49 BD*(1)C1-H3 0.000302429 - 0.403513731
50 BD*(1)C1-H4 0.000302429 - 0.403513731
51 BD*(1)C1-H5 0.000302429 - 0.403513731

Quote

SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976