WebMO Job Summary

395647: H4N2 hydrazine conformer lone pairs at 60 C2, 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 H4N2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -111.912826277 Hartree
Dipole Moment 2.0083 Debye
Server class (397220)
CPU time 72 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 144.8209356 4.83070643492
b 24.2166207 0.80777951726
c 24.2157001 0.80774880934

Partial Charges

Atom Symbol Charge
1 N -0.439954  
2 N -0.439954  
3 H 0.234036  
4 H 0.205918  
5 H 0.234036  
6 H 0.205918  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.32373
2 - 2 - -14.3236
3 - 2 - -0.9521
4 - 2 - -0.75581
5 - 2 - -0.50893
6 - 2 - -0.49515
7 - 2 - -0.45982
8 - 2 - -0.26417
9 - 2 - -0.25821
10 - 0 - 0.01464
11 - 0 - 0.03224
12 - 0 - 0.07582
13 - 0 - 0.08643
14 - 0 - 0.12255
15 - 0 - 0.12704
16 - 0 - 0.13613
17 - 0 - 0.14576
18 - 0 - 0.16775
19 - 0 - 0.20896
20 - 0 - 0.21838
21 - 0 - 0.2318
22 - 0 - 0.23869
23 - 0 - 0.49299
24 - 0 - 0.52851
25 - 0 - 0.56778
26 - 0 - 0.59256
27 - 0 - 0.68114
28 - 0 - 0.6973
29 - 0 - 0.71937
30 - 0 - 0.7489
31 - 0 - 0.75223
32 - 0 - 0.76184
33 - 0 - 0.86213
34 - 0 - 0.8681
35 - 0 - 0.90569
36 - 0 - 1.02231
37 - 0 - 1.22941
38 - 0 - 1.2724
39 - 0 - 1.31224
40 - 0 - 1.38959
41 - 0 - 1.4188
42 - 0 - 1.50665
43 - 0 - 1.6137
44 - 0 - 1.63752
45 - 0 - 1.67904
46 - 0 - 1.79111
47 - 0 - 1.85012
48 - 0 - 1.9288
49 - 0 - 2.06947
50 - 0 - 2.12357
51 - 0 - 2.22132
52 - 0 - 2.3585
53 - 0 - 2.41851
54 - 0 - 2.42612
55 - 0 - 2.52559
56 - 0 - 2.54476
57 - 0 - 2.58917
58 - 0 - 2.74287
59 - 0 - 2.80155
60 - 0 - 2.80476
61 - 0 - 3.7273
62 - 0 - 4.02049
63 - 0 - 4.10832
64 - 0 - 4.50614
65 - 0 - 4.74281
66 - 0 - 4.7648
67 - 0 - 4.89058
68 - 0 - 4.90348
69 - 0 - 4.95588
70 - 0 - 4.99036
71 - 0 - 5.04114
72 - 0 - 5.13847
73 - 0 - 5.16033
74 - 0 - 5.2065
75 - 0 - 5.2419
76 - 0 - 5.37656
77 - 0 - 35.50615
78 - 0 - 35.61454
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.67352  
2 N -0.67352  
3 H 0.34491  
4 H 0.32861  
5 H 0.34491  
6 H 0.32861  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999569727 - -14.169353662
2 N1 Val(2S) 1.426784149 - -0.583882416
3 N1 Ryd(3S) 0.003828834 - 0.623600946
4 N1 Ryd(4S) 0.000380392 - 1.094787060
5 N1 Ryd(5S) 0.000000866 - 35.068959950
6 N1 Val(2p) 1.551931093 - -0.206560958
7 N1 Ryd(3p) 0.005879084 - 0.429336815
8 N1 Ryd(4p) 0.000064016 - 1.394355577
9 N1 Ryd(5p) 0.000038537 - 3.302209544
10 N1 Val(2p) 1.100458763 - -0.180683086
11 N1 Ryd(3p) 0.005391506 - 0.423606582
12 N1 Ryd(4p) 0.000081459 - 1.369181572
13 N1 Ryd(5p) 0.000032021 - 3.458955335
14 N1 Val(2p) 1.558517653 - -0.204269137
15 N1 Ryd(3p) 0.006437231 - 0.442285985
16 N1 Ryd(4p) 0.000116090 - 1.386541287
17 N1 Ryd(5p) 0.000029332 - 3.283814873
18 N1 Ryd(3d) 0.001043660 - 1.396584693
19 N1 Ryd(4d) 0.000062129 - 4.819659345
20 N1 Ryd(3d) 0.003054554 - 1.246746457
21 N1 Ryd(4d) 0.000116732 - 4.697745268
22 N1 Ryd(3d) 0.001361730 - 1.433290362
23 N1 Ryd(4d) 0.000073977 - 4.837751854
24 N1 Ryd(3d) 0.004008004 - 1.710650462
25 N1 Ryd(4d) 0.000035490 - 5.012627694
26 N1 Ryd(3d) 0.004184255 - 1.590642571
27 N1 Ryd(4d) 0.000036340 - 4.930768241
28 N2 Cor(1S) 1.999569727 - -14.169353662
29 N2 Val(2S) 1.426784149 - -0.583882416
30 N2 Ryd(3S) 0.003828834 - 0.623600946
31 N2 Ryd(4S) 0.000380392 - 1.094787060
32 N2 Ryd(5S) 0.000000866 - 35.068959950
33 N2 Val(2p) 1.551931093 - -0.206560958
34 N2 Ryd(3p) 0.005879084 - 0.429336815
35 N2 Ryd(4p) 0.000064016 - 1.394355577
36 N2 Ryd(5p) 0.000038537 - 3.302209544
37 N2 Val(2p) 1.100458763 - -0.180683086
38 N2 Ryd(3p) 0.005391506 - 0.423606582
39 N2 Ryd(4p) 0.000081459 - 1.369181572
40 N2 Ryd(5p) 0.000032021 - 3.458955335
41 N2 Val(2p) 1.558517653 - -0.204269137
42 N2 Ryd(3p) 0.006437231 - 0.442285985
43 N2 Ryd(4p) 0.000116090 - 1.386541287
44 N2 Ryd(5p) 0.000029332 - 3.283814873
45 N2 Ryd(3d) 0.001043660 - 1.396584693
46 N2 Ryd(4d) 0.000062129 - 4.819659345
47 N2 Ryd(3d) 0.003054554 - 1.246746457
48 N2 Ryd(4d) 0.000116732 - 4.697745268
49 N2 Ryd(3d) 0.001361730 - 1.433290362
50 N2 Ryd(4d) 0.000073977 - 4.837751854
51 N2 Ryd(3d) 0.004008004 - 1.710650462
52 N2 Ryd(4d) 0.000035490 - 5.012627694
53 N2 Ryd(3d) 0.004184255 - 1.590642571
54 N2 Ryd(4d) 0.000036340 - 4.930768241
55 H3 Val(1S) 0.653037892 - 0.083789630
56 H3 Ryd(2S) 0.001033816 - 0.526942281
57 H3 Ryd(3S) 0.000172100 - 2.294196663
58 H3 Ryd(2p) 0.000394228 - 2.627036566
59 H3 Ryd(2p) 0.000135739 - 2.122380430
60 H3 Ryd(2p) 0.000319266 - 1.994940173
61 H4 Val(1S) 0.668945949 - 0.067042593
62 H4 Ryd(2S) 0.001360776 - 0.505039964
63 H4 Ryd(3S) 0.000170166 - 2.323122621
64 H4 Ryd(2p) 0.000316601 - 1.993521108
65 H4 Ryd(2p) 0.000226602 - 2.167120907
66 H4 Ryd(2p) 0.000369239 - 2.593929926
67 H5 Val(1S) 0.653037892 - 0.083789630
68 H5 Ryd(2S) 0.001033816 - 0.526942281
69 H5 Ryd(3S) 0.000172100 - 2.294196663
70 H5 Ryd(2p) 0.000394228 - 2.627036566
71 H5 Ryd(2p) 0.000135739 - 2.122380430
72 H5 Ryd(2p) 0.000319266 - 1.994940173
73 H6 Val(1S) 0.668945949 - 0.067042593
74 H6 Ryd(2S) 0.001360776 - 0.505039964
75 H6 Ryd(3S) 0.000170166 - 2.323122621
76 H6 Ryd(2p) 0.000316601 - 1.993521108
77 H6 Ryd(2p) 0.000226602 - 2.167120907
78 H6 Ryd(2p) 0.000369239 - 2.593929926

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(N2) 1s(26.13%)p2.82(73.60%)d0.01(0.27%) 0.999853803 - -0.246206191
2 BD(1)N2(N1) 2s(26.13%)p2.82(73.60%)d0.01(0.27%) 0.999853803 - -0.246206191
3 BD(1)N1(H5) 1s(25.84%)p2.86(73.92%)d0.01(0.24%) 1.352311082 - -0.287810015
4 BD(1)H5(N1) 5s(99.96%)p0.00(0.04%) 0.653289704 - 0.088245640
5 BD(1)N1(H6) 1s(25.83%)p2.86(73.93%)d0.01(0.24%) 1.342300030 - -0.290315113
6 BD(1)H6(N1) 6s(99.96%)p0.00(0.04%) 0.669180912 - 0.072270904
7 BD(1)N2(H3) 2s(25.84%)p2.86(73.92%)d0.01(0.24%) 1.352311082 - -0.287810015
8 BD(1)H3(N2) 3s(99.96%)p0.00(0.04%) 0.653289704 - 0.088245640
9 BD(1)N2(H4) 2s(25.83%)p2.86(73.93%)d0.01(0.24%) 1.342300030 - -0.290315113
10 BD(1)H4(N2) 4s(99.96%)p0.00(0.04%) 0.669180912 - 0.072270904
11 CR(1)N1 s(100.00%) 1.999568441 - -14.169308422
12 CR(1)N2 s(100.00%) 1.999568441 - -14.169308422
13 LP(1)N1 s(22.34%)p3.47(77.46%)d0.01(0.20%) 1.974124242 - -0.334567137
14 LP(1)N2 s(22.34%)p3.47(77.46%)d0.01(0.20%) 1.974124242 - -0.334567137
15 RY*(1)N1 s(1.90%)p49.04(93.30%)d2.52(4.80%) 0.002860134 - 0.489526399
16 RY*(2)N1 s(30.15%)p0.39(11.71%)d1.93(58.13%) 0.001395593 - 1.469017382
17 RY*(3)N1 s(24.54%)p2.46(60.24%)d0.62(15.22%) 0.000965750 - 0.959313363
18 RY*(4)N1 s(21.95%)p3.18(69.69%)d0.38(8.37%) 0.000108491 - 0.819832816
19 RY*(5)N1 s(0.30%)p99.99(34.45%)d99.99(65.25%) 0.000030059 - 1.331413990
20 RY*(6)N1 s(0.51%)p99.99(98.16%)d2.61(1.33%) 0.000000000 - 3.109627653
21 RY*(7)N1 s(99.99%)p0.00(0.01%)d0.00(0.01%) -0.000000000 - 35.108253208
22 RY*(8)N1 s(9.87%)p7.91(78.10%)d1.22(12.02%) 0.000000000 - 1.123354531
23 RY*(9)N1 s(1.84%)p53.19(97.67%)d0.27(0.49%) -0.000000000 - 3.474083238
24 RY*(10)N1 s(66.95%)p0.49(32.60%)d0.01(0.45%) 0.000000000 - 1.003068240
25 RY*(11)N1 s(1.05%)p85.23(89.19%)d9.33(9.76%) 0.000000000 - 1.372166182
26 RY*(12)N1 s(0.18%)p99.99(98.80%)d5.60(1.02%) -0.000000000 - 3.051858151
27 RY*(13)N1 s(14.40%)p1.35(19.48%)d4.59(66.12%) -0.000000000 - 1.058317206
28 RY*(14)N1 s(0.44%)p5.91(2.58%)d99.99(96.98%) 0.000000000 - 4.515889864
29 RY*(15)N1 s(2.16%)p38.73(83.48%)d6.66(14.36%) -0.000000000 - 1.333659354
30 RY*(16)N1 s(0.03%)p6.12(0.17%)d99.99(99.80%) 0.000000000 - 4.809419535
31 RY*(17)N1 s(20.00%)p0.67(13.48%)d3.33(66.53%) 0.000000000 - 1.230054572
32 RY*(18)N1 s(0.11%)p17.24(1.87%)d99.99(98.02%) 0.000000000 - 4.614307087
33 RY*(19)N1 s(1.45%)p8.36(12.09%)d59.82(86.47%) -0.000000000 - 1.626671429
34 RY*(20)N1 s(0.53%)p1.29(0.68%)d99.99(98.79%) -0.000000000 - 4.971014314
35 RY*(21)N1 s(1.47%)p1.66(2.44%)d65.58(96.10%) -0.000000000 - 1.590956166
36 RY*(22)N1 s(0.07%)p12.79(0.89%)d99.99(99.04%) -0.000000000 - 4.875755415
37 RY*(1)N2 s(1.90%)p49.04(93.30%)d2.52(4.80%) 0.002860134 - 0.489526399
38 RY*(2)N2 s(30.15%)p0.39(11.71%)d1.93(58.13%) 0.001395593 - 1.469017382
39 RY*(3)N2 s(24.54%)p2.46(60.24%)d0.62(15.22%) 0.000965750 - 0.959313363
40 RY*(4)N2 s(21.95%)p3.18(69.69%)d0.38(8.37%) 0.000108491 - 0.819832816
41 RY*(5)N2 s(0.30%)p99.99(34.45%)d99.99(65.25%) 0.000030059 - 1.331413990
42 RY*(6)N2 s(0.51%)p99.99(98.16%)d2.61(1.33%) -0.000000000 - 3.109627653
43 RY*(7)N2 s(99.99%)p0.00(0.01%)d0.00(0.01%) 0.000000000 - 35.108253208
44 RY*(8)N2 s(9.87%)p7.91(78.10%)d1.22(12.02%) 0.000000000 - 1.123354531
45 RY*(9)N2 s(1.84%)p53.19(97.67%)d0.27(0.49%) -0.000000000 - 3.474083238
46 RY*(10)N2 s(66.95%)p0.49(32.60%)d0.01(0.45%) 0.000000000 - 1.003068240
47 RY*(11)N2 s(1.05%)p85.23(89.19%)d9.33(9.76%) 0.000000000 - 1.372166182
48 RY*(12)N2 s(0.18%)p99.99(98.80%)d5.60(1.02%) 0.000000000 - 3.051858151
49 RY*(13)N2 s(14.40%)p1.35(19.48%)d4.59(66.12%) -0.000000000 - 1.058317206
50 RY*(14)N2 s(0.44%)p5.91(2.58%)d99.99(96.98%) -0.000000000 - 4.515889864
51 RY*(15)N2 s(2.16%)p38.73(83.48%)d6.66(14.36%) 0.000000000 - 1.333659354
52 RY*(16)N2 s(0.03%)p6.12(0.17%)d99.99(99.80%) -0.000000000 - 4.809419535
53 RY*(17)N2 s(20.00%)p0.67(13.48%)d3.33(66.53%) 0.000000000 - 1.230054572
54 RY*(18)N2 s(0.11%)p17.24(1.87%)d99.99(98.02%) 0.000000000 - 4.614307087
55 RY*(19)N2 s(1.45%)p8.36(12.09%)d59.82(86.47%) -0.000000000 - 1.626671429
56 RY*(20)N2 s(0.53%)p1.29(0.68%)d99.99(98.79%) -0.000000000 - 4.971014314
57 RY*(21)N2 s(1.47%)p1.66(2.44%)d65.58(96.10%) -0.000000000 - 1.590956166
58 RY*(22)N2 s(0.07%)p12.79(0.89%)d99.99(99.04%) 0.000000000 - 4.875755415
59 RY*(1)H3 s(95.89%)p0.04(4.11%) 0.001084212 - 0.650276339
60 RY*(2)H3 s(9.47%)p9.56(90.53%) 0.000454824 - 1.963377038
61 RY*(3)H3 s(68.40%)p0.46(31.60%) 0.000172837 - 2.141934823
62 RY*(4)H3 s(24.16%)p3.14(75.84%) 0.000055153 - 2.148170732
63 RY*(5)H3 s(2.12%)p46.27(97.88%) 0.000036312 - 2.657281172
64 RY*(1)H4 s(92.56%)p0.08(7.44%) 0.001485861 - 0.693198406
65 RY*(2)H4 s(13.25%)p6.54(86.75%) 0.000467371 - 1.970695911
66 RY*(3)H4 s(51.36%)p0.95(48.64%) 0.000172059 - 2.061479475
67 RY*(4)H4 s(40.49%)p1.47(59.51%) 0.000064159 - 2.188720444
68 RY*(5)H4 s(2.37%)p41.11(97.63%) 0.000018971 - 2.663411980
69 RY*(1)H5 s(95.89%)p0.04(4.11%) 0.001084212 - 0.650276339
70 RY*(2)H5 s(9.47%)p9.56(90.53%) 0.000454824 - 1.963377038
71 RY*(3)H5 s(68.40%)p0.46(31.60%) 0.000172837 - 2.141934823
72 RY*(4)H5 s(24.16%)p3.14(75.84%) 0.000055153 - 2.148170732
73 RY*(5)H5 s(2.12%)p46.27(97.88%) 0.000036312 - 2.657281172
74 RY*(1)H6 s(92.56%)p0.08(7.44%) 0.001485861 - 0.693198406
75 RY*(2)H6 s(13.25%)p6.54(86.75%) 0.000467371 - 1.970695911
76 RY*(3)H6 s(51.36%)p0.95(48.64%) 0.000172059 - 2.061479475
77 RY*(4)H6 s(40.49%)p1.47(59.51%) 0.000064159 - 2.188720444
78 RY*(5)H6 s(2.37%)p41.11(97.63%) 0.000018971 - 2.663411980

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-N2 277, 278 1.997808559 - -0.778442366
2 BD(1)N1-H5 279, 280 1.993369367 - -0.626700150
3 BD(1)N1-H6 281, 282 1.995799811 - -0.632838479
4 BD(1)N2-H3 283, 284 1.993369367 - -0.626700150
5 BD(1)N2-H4 285, 286 1.995799811 - -0.632838479
6 CR(1)N1 287 1.999568441 - -14.169308422
7 CR(1)N2 288 1.999568441 - -14.169308422
8 LP(1)N1 289 1.974124242 - -0.334567137
9 LP(1)N2 290 1.974124242 - -0.334567137
10 RY*(1)N1 291 0.002860134 - 0.489526399
11 RY*(2)N1 292 0.001395593 - 1.469017382
12 RY*(3)N1 293 0.000965750 - 0.959313363
13 RY*(4)N1 294 0.000108491 - 0.819832816
14 RY*(5)N1 295 0.000030059 - 1.331413990
15 RY*(6)N1 296 0.000000000 - 3.109627653
16 RY*(7)N1 297 -0.000000000 - 35.108253208
17 RY*(8)N1 298 0.000000000 - 1.123354531
18 RY*(9)N1 299 -0.000000000 - 3.474083238
19 RY*(10)N1 300 -0.000000000 - 1.003068240
20 RY*(11)N1 301 0.000000000 - 1.372166182
21 RY*(12)N1 302 -0.000000000 - 3.051858151
22 RY*(13)N1 303 -0.000000000 - 1.058317206
23 RY*(14)N1 304 0.000000000 - 4.515889864
24 RY*(15)N1 305 -0.000000000 - 1.333659354
25 RY*(16)N1 306 0.000000000 - 4.809419535
26 RY*(17)N1 307 0.000000000 - 1.230054572
27 RY*(18)N1 308 0.000000000 - 4.614307087
28 RY*(19)N1 309 -0.000000000 - 1.626671429
29 RY*(20)N1 310 -0.000000000 - 4.971014314
30 RY*(21)N1 311 -0.000000000 - 1.590956166
31 RY*(22)N1 312 0.000000000 - 4.875755415
32 RY*(1)N2 313 0.002860134 - 0.489526399
33 RY*(2)N2 314 0.001395593 - 1.469017382
34 RY*(3)N2 315 0.000965750 - 0.959313363
35 RY*(4)N2 316 0.000108491 - 0.819832816
36 RY*(5)N2 317 0.000030059 - 1.331413990
37 RY*(6)N2 318 -0.000000000 - 3.109627653
38 RY*(7)N2 319 0.000000000 - 35.108253208
39 RY*(8)N2 320 0.000000000 - 1.123354531
40 RY*(9)N2 321 -0.000000000 - 3.474083238
41 RY*(10)N2 322 0.000000000 - 1.003068240
42 RY*(11)N2 323 0.000000000 - 1.372166182
43 RY*(12)N2 324 0.000000000 - 3.051858151
44 RY*(13)N2 325 -0.000000000 - 1.058317206
45 RY*(14)N2 326 0.000000000 - 4.515889864
46 RY*(15)N2 327 0.000000000 - 1.333659354
47 RY*(16)N2 328 -0.000000000 - 4.809419535
48 RY*(17)N2 329 0.000000000 - 1.230054572
49 RY*(18)N2 330 0.000000000 - 4.614307087
50 RY*(19)N2 331 -0.000000000 - 1.626671429
51 RY*(20)N2 332 -0.000000000 - 4.971014314
52 RY*(21)N2 333 -0.000000000 - 1.590956166
53 RY*(22)N2 334 0.000000000 - 4.875755415
54 RY*(1)H3 335 0.001084212 - 0.650276339
55 RY*(2)H3 336 0.000454824 - 1.963377038
56 RY*(3)H3 337 0.000172837 - 2.141934823
57 RY*(4)H3 338 0.000055153 - 2.148170732
58 RY*(5)H3 339 0.000036312 - 2.657281172
59 RY*(1)H4 340 0.001485861 - 0.693198406
60 RY*(2)H4 341 0.000467371 - 1.970695911
61 RY*(3)H4 342 0.000172059 - 2.061479475
62 RY*(4)H4 343 0.000064159 - 2.188720444
63 RY*(5)H4 344 0.000018971 - 2.663411980
64 RY*(1)H5 345 0.001084212 - 0.650276339
65 RY*(2)H5 346 0.000454824 - 1.963377038
66 RY*(3)H5 347 0.000172837 - 2.141934823
67 RY*(4)H5 348 0.000055153 - 2.148170732
68 RY*(5)H5 349 0.000036312 - 2.657281172
69 RY*(1)H6 350 0.001485861 - 0.693198406
70 RY*(2)H6 351 0.000467371 - 1.970695911
71 RY*(3)H6 352 0.000172059 - 2.061479475
72 RY*(4)H6 353 0.000064159 - 2.188720444
73 RY*(5)H6 354 0.000018971 - 2.663411980
74 BD*(1)N1-N2 0.001899045 - 0.286029985
75 BD*(1)N1-H5 0.012231420 - 0.427135775
76 BD*(1)N1-H6 0.015681131 - 0.414794270
77 BD*(1)N2-H3 0.012231420 - 0.427135775
78 BD*(1)N2-H4 0.015681131 - 0.414794270

Quote

IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE.