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Calculated moments of inertia for C5H5N (Pyridine)


See section VII.A.9 to change moment of inertia units
See section III.A.2.a for rotational constants.
Moments of inertia units are amu Å2
Methods with predefined basis sets
semi-empirical AM1 84.633
88.088
172.722
PM3 85.497
86.300
171.797
PM6 85.611
87.725
173.336
composite G4 83.346
86.649
169.995
molecular mechanics DREIDING 84.175
85.092
169.268

Moments of inertia units are amu Å2
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
hartree fock HF 83.285
87.178
170.463
83.212
84.684
167.896
83.212
84.684
167.896
83.500
85.092
168.592
82.246
85.228
167.474
82.250
85.189
167.439
82.412
85.375
167.786
82.122
85.151
167.272
82.139
85.131
167.270
81.967
84.918
166.885
81.898
84.720
166.619
81.968
84.840
166.808
82.468
85.653
168.121
81.858
84.759
166.617
82.626
85.651
168.276
81.858
84.759
166.617
81.858
84.759
166.617
82.333
85.374
167.707
81.875
84.783
166.658
density functional BLYP 87.478
93.327
180.806
85.940
88.697
174.637
  86.293
88.943
175.236
84.972
88.554
173.526
84.987
88.498
173.485
85.236
88.641
173.877
  84.684
88.109
172.793
84.564
88.124
172.688
    85.175
88.902
174.077
84.336
87.603
171.939
85.327
88.729
174.057
  84.336
87.603
171.939
   
B1B95 84.966
90.267
175.232
84.178
86.485
170.663
84.178
86.485
170.663
84.384
86.722
171.107
82.898
86.319
169.217
83.032
86.460
169.492
83.191
86.559
169.749
82.727
86.150
168.877
82.735
86.125
168.860
82.703
86.102
168.806
    83.140
86.789
169.930
82.314
85.536
167.849
83.125
86.483
169.608
82.368
85.501
167.868
82.314
85.536
167.849
   
B3LYP 85.952
91.182
177.134
84.692
87.012
171.704
84.692
87.012
171.704
85.035
87.315
172.350
83.724
87.057
170.782
83.716
87.024
170.740
83.924
87.158
171.082
83.432
86.712
170.144
83.438
86.685
170.123
83.346
86.649
169.995
83.167
86.191
169.358
83.288
86.381
169.669
83.908
87.438
171.346
83.113
86.220
169.333
84.076
87.270
171.346
83.171
86.201
169.371
83.113
86.220
169.333
83.926
87.227
171.153
 
B3LYPultrafine         83.724
87.058
170.782
  83.918
87.168
171.086
            83.117
86.224
169.341
  83.156
86.216
169.371
     
B3PW91 85.451
90.627
176.078
84.524
86.895
171.419
84.524
86.895
171.419
84.762
87.090
171.852
83.441
86.833
170.274
83.434
86.803
170.238
83.578
86.902
170.480
83.134
86.491
169.626
83.145
86.465
169.610
83.097
86.480
169.577
    83.585
87.169
170.754
82.843
86.052
168.895
83.704
87.025
170.729
  82.843
86.052
168.895
   
mPW1PW91 85.092
90.169
175.260
84.265
86.575
170.840
84.291
86.572
170.863
84.491
86.782
171.273
83.170
86.544
169.715
83.162
86.512
169.675
83.313
86.621
169.935
82.874
86.223
169.097
82.892
86.204
169.095
82.835
86.208
169.043
    83.303
86.873
170.176
82.599
85.806
168.404
83.442
86.754
170.196
  82.599
85.806
168.404
   
M06-2X     84.591
86.744
171.335
  83.249
86.601
169.850
          82.813
85.892
168.704
               
PBEPBE 86.462
92.343
178.805
85.608
88.379
173.987
85.584
88.394
173.978
85.782
88.490
174.273
84.462
88.117
172.579
84.452
88.091
172.543
84.640
88.204
172.844
84.138
87.738
171.876
84.174
87.704
171.878
84.107
87.772
171.879
83.928
87.236
171.164
  84.566
88.443
173.009
83.863
87.315
171.178
84.726
88.290
173.016
  83.863
87.315
171.178
84.662
88.235
172.897
 
PBEPBEultrafine         84.464
88.116
172.580
                           
PBE1PBE         83.213
86.620
169.833
                           
HSEh1PBE   84.291
86.594
170.885
    83.219
86.601
169.820
  83.371
86.681
170.052
            82.671
85.881
168.552
         
TPSSh         83.834
87.333
171.167
  83.981
87.395
171.376
    83.486
86.979
170.465
      83.253
86.553
169.806
         
wB97X-D     84.192
86.503
170.695
  83.256
86.590
169.846
  83.403
86.655
170.058
  82.975
86.235
169.210
    82.806
85.926
168.732
83.403
86.655
170.058
82.638
85.823
168.461
  82.686
85.767
168.452
     
B97D3   85.361
88.078
173.439
    84.366
87.944
172.310
  84.495
87.988
172.483
  84.035
87.568
171.603
  83.793
87.017
170.810
83.850
87.249
171.100
  83.717
87.057
170.774
  83.766
87.025
170.791
    83.765
87.036
170.801
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 86.577
92.242
178.820
85.959
88.549
174.508
85.959
88.549
174.508
86.563
89.234
175.797
83.844
87.390
171.234
83.723
87.283
171.007
84.015
87.480
171.495
83.803
87.650
171.454
83.763
87.647
171.410
83.372
87.050
170.423
  83.309
86.925
170.235
84.489
88.624
173.113
83.282
86.882
170.164
  83.364
86.877
170.240
83.277
86.876
170.153
84.648
88.355
173.003
 
MP2=FULL         83.703
87.160
170.862
    83.660
87.456
171.115
83.627
87.464
171.090
        82.699
86.105
168.804
      84.489
88.158
172.647
 
MP3         83.514
87.072
170.587
  83.380
86.957
170.338
                       
MP3=FULL         83.381
86.874
170.255
                           
B2PLYP         83.709
87.121
170.830
                           
B2PLYP=FULLultrafine         83.699
87.106
170.805
              83.992
87.750
171.742
83.000
86.229
169.229
  83.067
86.201
169.268
     
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   83.703
87.160
170.862
      83.708
87.272
170.980
83.941
87.418
171.358
  83.769
87.602
171.371
                   
Coupled Cluster CCD         83.624
87.134
170.758
                           
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ daug-cc-pVTZ

Moments of inertia units are amu Å2
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 85.239
87.919
173.157
83.776
87.693
171.470
84.691
86.933
171.623
82.974
86.316
169.290
84.166
86.097
170.263
84.148
86.073
170.220
    81.844
84.743
166.587
density functional B1B95 86.482
89.913
176.395
85.019
89.416
174.435
             
B3LYP 87.162
90.463
177.626
85.587
89.763
175.350
86.501
89.244
175.745
84.700
88.264
172.964
85.862
88.387
174.248
85.883
88.416
174.299
    83.161
86.198
169.359
PBEPBE                 83.910
87.289
171.199
Moller Plesset perturbation MP2 89.376
93.141
182.517
85.950
90.518
176.468
88.159
91.423
179.582
84.848
88.782
173.630
87.971
90.864
178.835
87.926
90.838
178.764
    83.312
86.818
170.131
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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