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Comparison of levels of theory for P-F


Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.
average calculated bond lengths (Å)
Methods with predefined basis sets
semi-empirical AM1 1.5517
25
PM3 1.5635
22
PM6 1.5611
32
composite G2 1.5806
27
G3 1.5806
27
G3B3 1.6039
34
G3MP2 1.5481
5
G4 1.5852
34
CBS-Q 1.5925
22
molecular mechanics DREIDING 1.4910
5

average calculated bond lengths (Å)
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.7481
31
1.6183
32
1.5753
32
1.6745
32
1.5787
32
1.5787
32
1.5896
26
1.5746
32
1.5740
31
1.5596
32
1.5332
14
1.5766
32
1.6034
32
1.5633
32
1.5409
13
1.5965
32
1.5629
31
1.5399
13
1.5468
17
1.5897
6
1.5292
5
  1.5750
7
1.5633
33
ROHF   1.6421
8
1.5999
8
1.7070
8
1.6137
10
1.6043
9
1.6077
9
1.6023
9
1.6032
8
  1.5590
2
1.6008
8
1.6271
9
1.5885
9
1.5562
2
1.6195
8
1.5907
8
1.5560
2
1.5885
6
1.5897
6
    1.6069
2
1.5629
2
density functional LSDA 1.6885
30
1.6215
14
1.5845
29
1.7021
30
1.5950
30
1.5945
29
1.6046
29
1.5975
30
1.5965
29
1.5743
29
  1.6129
15
1.6206
29
1.5884
29
1.6033
2
1.6218
29
1.6026
12
1.6799
1
1.6135
6
1.6160
6
       
BLYP 1.7196
31
1.6794
32
1.6116
26
1.7388
32
1.6243
26
1.6282
32
1.6368
26
1.6372
32
1.6369
31
1.6014
25
1.5972
7
1.6398
16
1.6499
26
1.6180
26
  1.6360
16
1.6015
10
  1.6208
11
1.6535
6
1.5870
5
  1.6380
7
1.6060
7
B1B95 1.6777
31
1.5709
7
1.5884
31
1.6989
31
1.5979
31
1.5984
31
1.6057
31
1.5993
31
1.5993
31
1.5805
31
1.5623
7
1.6093
22
1.6233
31
1.5892
31
1.5991
3
1.6237
30
1.5998
31
1.5948
3
1.5852
11
1.6143
6
1.5534
5
  1.6308
2
1.5696
7
B3LYP 1.6898
31
1.6552
32
1.6002
32
1.7126
32
1.6104
32
1.6104
32
1.6203
32
1.6131
32
1.6209
25
1.5905
32
1.5682
13
1.6195
32
1.6355
32
1.6029
32
1.5862
10
1.6418
29
1.6041
31
1.5851
10
1.5838
17
1.6283
6
1.5648
5
  1.6137
7
1.5821
7
B3LYPultrafine   1.6558
22
    1.6102
31
1.6169
22
1.6260
22
1.6199
22
  1.5692
7
1.5739
7
1.6251
22
1.6397
22
1.6007
28
  1.6405
22
1.6015
32
  1.5976
11
1.6283
6
1.5648
5
  1.6137
7
1.5821
7
B3PW91 1.6925
25
1.6532
32
1.5978
32
1.7094
32
1.6069
32
1.6069
32
1.6208
27
1.6082
32
1.6158
25
1.5877
32
1.5694
7
1.6192
22
1.6318
32
1.5980
32
  1.6212
22
1.6094
19
  1.5934
11
1.6234
6
1.5608
5
  1.6090
7
1.5773
7
mPW1PW91 1.6856
25
1.6476
32
1.5999
25
1.7030
31
1.6022
32
1.6022
32
1.6097
32
1.6029
32
1.6025
31
1.5830
31
1.5648
7
1.6138
22
1.6270
32
1.5985
29
  1.6232
28
1.6010
22
  1.5887
11
1.6184
6
1.5564
5
  1.6042
7
1.5726
7
M06-2X 1.6685
22
1.6371
22
1.5878
33
1.6930
22
1.5965
32
1.6028
22
1.6086
22
1.6039
22
1.6038
22
1.5961
25
1.5777
34
1.6065
22
1.6245
22
1.6037
25
  1.6224
22
1.6049
25
  1.5844
11
1.6135
6
1.5526
5
  1.5979
7
1.5687
7
PBEPBE 1.7177
25
1.6722
31
1.6143
25
1.7360
25
1.6202
31
1.6202
31
1.6312
31
1.6227
31
1.6203
31
1.6011
31
1.5801
16
1.6376
22
1.6463
28
1.6147
31
1.6261
3
1.6527
23
1.6150
20
1.6218
3
1.6132
11
1.6448
6
1.5801
5
  1.6302
7
1.5981
7
PBEPBEultrafine   1.6729
22
    1.6185
28
1.6192
16
1.6365
22
1.6285
22
  1.5846
7
1.5896
7
1.6361
22
1.6494
22
1.6198
22
  1.6522
22
1.6156
16
  1.6132
11
1.6448
6
1.5801
5
  1.6302
7
1.5981
7
PBE1PBE 1.6888
22
1.5753
7
1.5973
22
1.7061
22
1.6021
32
1.6084
22
1.6155
22
1.6094
22
1.6094
22
1.5902
22
1.5651
7
1.6140
22
1.6311
22
1.5997
22
  1.6301
22
1.6011
22
  1.5889
11
1.6186
6
1.5567
5
  1.6045
7
1.5728
7
HSEh1PBE 1.6900
22
1.6471
31
1.5982
22
1.7073
22
1.6030
31
1.6094
22
1.6103
31
1.6107
22
1.6107
22
1.5908
22
1.5660
7
1.6154
22
1.6321
22
1.5939
31
  1.6313
22
1.6024
22
  1.5899
11
1.6196
6
1.5576
5
  1.6056
7
1.5740
7
TPSSh 1.7053
13
1.6586
22
1.6057
22
1.7171
22
1.6122
34
1.6175
22
1.6239
32
1.6192
22
1.6194
13
1.6056
29
1.5745
7
1.6238
22
1.6337
24
1.6094
32
1.5759
7
1.6397
22
1.6107
22
1.5762
7
1.5980
11
1.6279
6
1.5657
5
  1.6141
7
1.5824
7
wB97X-D 1.6909
13
1.6529
13
1.6069
30
1.7088
13
1.6140
30
1.6101
13
1.6199
30
1.6118
13
1.6150
30
1.5917
13
1.5660
7
1.6185
30
1.6271
30
1.6069
30
1.5670
7
1.6305
13
1.6076
30
1.5669
7
1.5568
5
  1.5578
5
  1.6055
7
1.5737
7
B97D3 1.6947
7
1.6559
24
1.5949
7
1.7093
7
1.6119
24
1.6006
7
1.6197
24
1.6018
7
1.6125
24
1.5811
7
1.5947
27
1.6279
24
1.6266
7
1.6050
24
1.5865
7
1.6272
7
1.6110
24
1.5868
7
1.5739
5
  1.5751
5
  1.6261
7
1.6008
28
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.6602
25
1.6454
32
1.5961
32
1.7126
32
1.6152
33
1.6098
32
1.6199
32
1.6085
33
1.6012
31
1.5952
32
1.5677
7
1.6098
32
1.6323
32
1.5929
32
1.5792
11
1.6410
29
1.6045
31
1.5779
10
1.5768
18
1.6203
6
1.5570
5
  1.6139
7
1.5746
7
MP2=FULL 1.6600
25
1.6489
29
1.6021
25
1.7166
25
1.6148
32
1.6070
32
1.6169
32
1.6012
32
1.6083
25
1.5963
28
1.5651
7
1.6129
22
1.6357
29
1.5990
31
1.5692
14
1.6362
27
1.6053
26
1.5627
12
1.5733
18
1.6138
6
1.5540
5
  1.6109
7
1.5688
7
ROMP2 1.6835
8
1.5963
2
1.6234
8
1.7459
8
1.6397
8
1.6397
8
1.6500
8
1.6357
8
1.6357
8
1.6158
8
1.5924
2
1.6395
8
1.6601
8
1.6226
8
  1.6631
8
            1.6464
2
1.5967
2
MP3         1.6019
31
  1.6124
32
      1.5794
2
1.6126
17
1.6379
17
1.5974
17
        1.5783
11
1.6083
6
1.5463
5
  1.6342
2
1.5834
2
MP3=FULL   1.6506
11
1.6008
11
1.7150
11
1.6065
32
1.6100
11
1.6050
29
1.6032
11
1.6030
11
1.5815
11
1.5775
2
1.6115
17
1.6366
17
1.5945
17
  1.6299
11
1.5556
5
  1.5749
11
1.6024
6
1.5435
5
  1.6314
2
1.5772
2
MP4   1.6634
20
    1.6260
24
    1.6236
1
1.6232
20
  1.5983
2
1.6285
17
1.6497
17
1.6004
17
  1.6544
17
1.5777
5
  1.5906
11
1.6227
6
1.5589
5
  1.6546
2
1.6030
2
MP4=FULL   1.6574
17
    1.6256
17
      1.6217
17
  1.5961
2
  1.6483
17
1.5974
11
  1.6512
17
1.5724
5
  1.5871
11
1.6165
6
1.5562
5
  1.6514
2
1.5960
2
B2PLYP 1.6830
22
1.6496
22
1.6010
22
1.7141
22
1.6156
32
1.6140
22
1.6234
22
1.6136
22
1.6136
22
1.6030
25
1.5700
7
1.6194
22
1.6365
22
1.6048
32
  1.6380
22
1.6038
25
  1.5922
11
1.6231
6
1.5599
5
  1.6118
7
1.5776
7
B2PLYP=FULL 1.6829
22
1.6494
22
1.6008
22
1.7139
22
1.6131
22
1.6131
22
1.6224
22
1.6135
22
1.6134
22
1.5920
22
1.5693
7
1.6190
22
1.6361
22
1.6028
22
  1.6371
22
1.6046
22
  1.5912
11
1.6212
6
1.5591
5
  1.6109
7
1.5758
7
B2PLYP=FULLultrafine 1.6801
16
1.6482
16
1.5956
16
1.7122
16
1.6028
34
1.6057
16
1.6142
16
1.6062
16
1.6061
16
1.5842
16
1.5693
7
1.6114
16
1.6282
34
1.5917
34
  1.6299
16
1.5931
34
  1.5581
5
1.5753
3
1.5591
5
1.5771
3
1.6109
7
1.5758
7
Configuration interaction CID   1.6463
20
1.6011
20
1.7076
20
1.5991
27
    1.6006
21
    1.5723
2
  1.6245
2
1.5744
2
        1.5665
11
1.5943
6
1.5353
5
  1.6270
2
1.5761
2
CISD   1.6481
20
1.6026
20
1.7097
20
1.6000
27
    1.6013
20
    1.5735
2
  1.6261
2
1.5755
2
        1.5668
11
1.5946
6
1.5357
5
  1.6285
2
1.5773
2
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.6401
32
1.6124
20
1.7295
20
1.6225
29
1.6254
20
1.6349
21
1.6132
24
1.5996
32
1.6092
23
1.5875
2
1.6203
17
1.6478
21
1.6131
23
  1.6455
17
1.6165
20
  1.5828
11
1.6130
6
1.5509
5
  1.6438
2
1.5915
2
QCISD(T)         1.6282
21
    1.6179
12
    1.5932
2
1.6257
17
1.6512
20
1.6093
20
  1.6536
20
1.5884
8
  1.5871
11
  1.5553
5
  1.6487
2
1.5974
2
QCISD(T)=FULL         1.6240
17
  1.6335
17
      1.5910
2
  1.6471
17
1.5937
11
1.5835
2
1.6390
11
1.6120
8
1.5824
2
1.5515
5
  1.5525
5
  1.6456
2
1.5907
2
Coupled Cluster CCD   1.6538
20
1.6076
20
1.7194
20
1.6123
32
1.6207
20
1.6284
20
1.6118
21
1.6116
20
1.5954
20
1.5823
2
1.6151
17
1.6419
20
1.5998
20
  1.6420
20
1.6018
20
  1.5800
11
1.6099
6
1.5480
5
  1.6371
2
1.5861
2
CCSD         1.6145
32
1.5848
7
1.5921
7
1.5807
8
1.5756
7
1.5934
19
1.5603
7
1.6079
22
1.6326
22
1.6010
25
1.5580
7
1.6324
22
1.5872
13
1.5789
2
1.5816
11
  1.5497
5
  1.6070
7
1.5665
7
CCSD=FULL         1.6170
25
        1.5887
19
1.5577
7
1.6067
22
1.6312
22
1.5983
25
1.5549
7
1.6295
22
1.5923
19
1.5740
2
1.5781
11
1.6057
6
1.5469
5
  1.6041
7
1.5824
2
CCSD(T)         1.5881
30
1.5885
11
1.5966
7
1.6030
17
1.6056
2
1.5884
2
1.5920
2
1.6246
17
1.6405
25
1.5990
25
1.5880
3
1.6525
20
1.5872
8
1.5862
2
1.5865
11
  1.5546
5
  1.6473
2
1.5961
2
CCSD(T)=FULL         1.6232
18
          1.5898
2
1.6340
14
1.6355
11
1.5930
11
1.5854
3
1.6470
17
1.5909
2
1.5813
2
1.5830
11
  1.5519
5
  1.6442
2
1.5895
2
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

average calculated bond lengths (Å)
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 1.7845
32
1.5921
32
1.7955
32
1.5918
32
1.7921
32
1.7815
32
    1.5734
33
ROHF                 1.5557
2
density functional BLYP                 1.5959
7
B1B95 1.7008
11
1.5943
12
            1.5615
7
B3LYP 1.7410
32
1.6301
32
1.7384
32
1.6315
32
1.7229
32
1.7153
32
    1.6038
33
B3LYPultrafine                 1.5732
7
B3PW91                 1.5689
7
mPW1PW91                 1.5643
7
M06-2X                 1.5604
7
PBEPBE                 1.6121
33
PBEPBEultrafine                 1.5885
7
PBE1PBE                 1.5646
7
HSEh1PBE                 1.5656
7
TPSSh                 1.5736
7
wB97X-D 1.7341
13
1.6306
13
1.7311
13
1.6309
13
1.7199
13
1.7107
13
    1.5655
7
B97D3                 1.5840
7
Moller Plesset perturbation MP2 1.7496
32
1.6310
32
1.7451
32
1.6314
32
1.7285
32
1.7200
32
    1.5957
33
MP2=FULL                 1.5635
7
ROMP2                 1.5858
2
MP3                 1.5736
2
MP3=FULL                 1.5717
2
MP4                 1.5904
2
MP4=FULL                 1.5883
2
B2PLYP                 1.5690
7
B2PLYP=FULL                 1.5683
7
B2PLYP=FULLultrafine                 1.5683
7
Configuration interaction CID                 1.5673
2
CISD                 1.5684
2
Quadratic configuration interaction QCISD                 1.5810
2
QCISD(T)                 1.5861
2
QCISD(T)=FULL                 1.5839
2
Coupled Cluster CCD                 1.5762
2
CCSD                 1.5588
7
CCSD=FULL                 1.5564
7
CCSD(T)                 1.5850
2
CCSD(T)=FULL                 1.5828
2
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.