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You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for S-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 1.6602
37
PM3 1.5722
39
PM6 1.5636
57
composite G2 1.5961
53
G3 1.5952
54
G3B3 1.6333
52
G3MP2 1.5845
3
G4 1.5749
45
CBS-Q 1.6037
48

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.7913
52
1.6677
54
1.5986
54
1.7093
54
1.5915
57
1.5881
54
1.5942
47
1.5869
54
1.5869
54
1.5640
54
1.5472
15
1.5836
57
1.5848
65
1.6076
54
1.5693
54
1.6177
22
1.6047
54
1.5707
52
1.5968
18
1.6101
5
1.5496
32
1.5487
12
1.6464
1
1.5839
5
1.5682
1
ROHF   1.7933
13
1.7126
13
1.7830
13
1.6560
14
1.6672
13
1.6806
13
1.6749
13
1.6749
13
    1.6781
13
  1.6912
13
1.6550
13
1.6506
13
1.6923
13
1.6584
13
1.6122
11
  1.5837
4
1.5683
1
  1.5843
4
1.5689
1
density functional LSDA 1.7432
54
1.6578
23
1.6124
54
1.7589
54
1.6201
54
1.6200
54
1.6343
54
1.6319
54
1.6319
54
1.5957
54
1.6597
1
1.6459
32
1.6531
1
1.6428
54
1.6132
54
1.7144
1
1.6486
54
1.6195
37
1.7089
1
1.6580
5
1.6010
20
1.6002
12
1.7058
1
1.6300
5
1.5982
1
BLYP 1.7886
52
1.7533
54
1.6599
54
1.8089
54
1.6482
57
1.6680
54
1.6882
54
1.6842
54
1.6842
54
1.6428
54
1.7289
1
1.6820
30
1.7192
1
1.6919
54
1.6631
54
  1.6530
18
1.6124
10
  1.7095
5
1.6480
20
1.6487
12
1.7635
1
1.6778
5
1.6403
1
B1B95 1.7387
52
1.5805
3
1.6096
52
1.7514
52
1.6160
54
1.6169
52
1.6281
52
1.6255
52
1.6254
52
1.5945
52
1.6469
1
1.6372
32
1.6396
1
1.6393
52
1.6059
52
1.6102
2
1.6428
51
1.6106
46
1.6076
2
1.6502
5
1.5916
20
1.5897
12
1.6940
1
1.6202
5
1.5942
1
B3LYP 1.7538
52
1.7131
54
1.6295
54
1.7691
54
1.6360
54
1.6360
54
1.6502
54
1.6468
54
1.6532
47
1.6111
54
1.5919
9
1.6471
57
1.6203
65
1.6585
54
1.6269
54
1.6834
20
1.6638
53
1.6289
54
1.6594
18
1.6706
5
1.6052
32
1.6106
12
1.7191
1
1.6413
5
1.6121
1
B3LYPultrafine   1.6780
11
    1.6363
50
1.5920
11
1.6074
14
1.5981
11
  1.6533
1
1.6759
1
1.6075
16
1.6679
1
1.6709
30
1.6348
37
  1.6763
30
1.6133
56
  1.6961
1
1.6055
16
1.5952
8
1.7192
1
1.6415
5
1.6121
1
B3PW91 1.7512
45
1.7063
54
1.6213
54
1.7555
52
1.6275
54
1.6275
54
1.6392
54
1.6367
54
1.6428
47
1.6040
54
1.6604
1
1.6501
32
1.6533
1
1.6494
54
1.6171
54
  1.6084
18
1.5697
14
  1.6617
5
1.6028
20
1.6012
12
1.7074
1
1.6315
5
1.6027
1
mPW1PW91 1.7431
45
1.6976
54
1.6148
53
1.7532
52
1.6205
54
1.6205
54
1.6317
54
1.6286
54
1.6286
54
1.5973
54
1.6502
1
1.6416
32
1.6432
1
1.6422
54
1.6104
53
  1.6425
42
1.6167
35
  1.6535
5
1.5955
20
1.5937
12
1.6979
1
1.6240
5
1.5968
1
M06-2X 1.7255
32
1.6945
32
1.6039
65
1.7406
32
1.6076
54
1.6179
32
1.6288
32
1.6265
32
1.6256
32
1.5958
34
1.6393
1
1.6314
32
1.6351
1
1.6399
32
1.6094
34
  1.6416
32
1.6111
34
  1.6416
5
1.5900
20
1.5881
12
1.6811
1
1.6191
5
1.5947
1
PBEPBE 1.7772
45
1.7415
54
1.6493
47
1.7895
45
1.6508
54
1.6508
54
1.6683
54
1.6653
54
1.6653
54
1.6284
54
1.6188
13
1.6812
32
1.6310
65
1.6742
54
1.6448
54
1.6442
2
1.6839
36
1.6436
44
1.6413
2
1.6917
5
1.6314
20
1.6311
12
1.7412
1
1.6597
5
1.6250
1
PBEPBEultrafine   1.7007
11
    1.6508
43
1.6096
11
1.6203
11
1.6181
11
  1.6785
1
1.7005
1
1.6278
16
1.6921
1
1.6851
30
1.6563
30
  1.6928
30
1.6631
25
  1.7177
1
1.6244
16
1.6137
8
1.7412
1
1.6597
5
1.6250
1
PBE1PBE 1.7508
30
  1.6228
30
1.7623
30
1.6163
55
1.6288
30
1.6423
30
1.6387
30
1.6387
30
1.6062
30
1.6486
1
1.6446
30
1.6418
1
1.6522
30
1.6202
30
  1.6556
30
1.6226
30
  1.6748
1
1.5895
16
1.5798
8
1.6964
1
1.6231
5
1.5965
1
HSEh1PBE 1.7523
32
1.6973
53
1.6194
32
1.7636
32
1.6190
53
1.6274
32
1.6309
53
1.6372
32
1.6372
32
1.6038
32
1.6522
1
1.6434
32
1.6455
1
1.6509
32
1.6087
53
  1.6544
32
1.6207
32
  1.6552
5
1.5971
20
1.5956
12
1.6996
1
1.6255
5
1.5988
1
TPSSh 1.7452
10
1.6832
16
1.5919
16
1.7449
16
1.6267
57
1.5976
16
1.6329
57
1.6029
16
1.5941
10
1.6088
57
1.6719
1
1.6060
16
1.6638
1
1.6176
16
1.6169
57
1.6723
1
1.6190
16
1.5855
16
1.6748
1
1.6956
1
1.5947
11
1.5901
6
1.7176
1
1.6356
2
1.6108
1
wB97X-D 1.7271
10
1.6611
10
1.6238
65
1.7235
10
1.6257
65
1.5741
10
1.6314
65
1.5772
10
1.6295
65
1.5484
10
1.6499
1
1.6315
65
1.6408
1
1.6337
65
1.6164
65
1.6488
1
1.5952
10
1.6175
65
1.6510
1
1.6753
1
1.5855
5
  1.6972
1
1.6401
1
 
B97D3 1.7987
1
1.7067
56
1.6971
1
1.8722
1
1.6553
56
1.7066
1
1.6625
56
1.7427
1
1.6599
56
1.6802
1
1.6294
65
1.7501
1
1.6907
1
1.7490
1
1.6479
56
1.6999
1
1.7664
1
1.6540
56
1.7033
1
1.7199
1
1.6865
1
  1.7442
1
1.6879
1
 
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.7438
48
1.6957
54
1.6170
54
1.7659
52
1.6313
65
1.6279
54
1.6447
54
1.6175
57
1.6281
54
1.5983
53
1.6861
1
1.6315
57
1.6114
65
1.6489
54
1.6078
53
1.7206
10
1.6606
50
1.6170
44
1.6961
8
1.6732
5
1.5906
32
1.5981
12
1.7404
1
1.6280
5
1.6046
1
MP2=FULL 1.7328
42
1.6957
53
1.6166
53
1.7639
48
1.6229
54
1.6250
54
1.6423
54
1.6285
54
1.6341
45
1.5970
47
1.6840
1
1.6443
32
1.6666
1
1.6475
53
1.6045
53
1.7175
10
1.6622
39
1.6054
37
1.6925
8
1.6725
5
1.5913
28
1.5945
12
1.7396
1
1.6265
5
1.6025
1
ROMP2 1.7862
11
1.8122
2
1.6861
13
1.8248
13
1.6903
13
1.6903
13
1.7193
13
1.7041
13
1.7041
13
1.6652
13
  1.7726
8
  1.7202
13
1.6791
13
  1.7309
13
      1.6191
4
1.6037
1
  1.6195
4
1.6040
1
MP3         1.6189
54
  1.6151
57
      1.6339
1
1.5782
16
1.6221
1
1.5992
16
1.5542
16
        1.6539
5
1.5801
20
1.5793
12
1.6969
1
1.6084
5
1.5929
1
MP3=FULL   1.6543
10
1.5686
10
1.7325
10
1.6116
57
1.5699
10
1.6183
57
1.5631
10
1.5631
10
1.5335
10
1.6312
1
1.5773
16
1.6203
1
1.5981
16
1.5520
16
  1.5886
10
1.6389
1
  1.6768
1
1.5641
11
1.5627
6
1.6956
1
1.6039
2
1.5909
1
MP4 1.7643
4
1.7076
53
    1.6389
47
    1.6397
1
1.6443
45
1.6074
4
1.6992
1
1.6586
30
1.6762
1
1.6651
30
1.6195
34
  1.6859
25
1.6866
16
  1.6817
5
1.6041
20
1.6061
12
1.7468
1
1.6371
5
1.6157
1
MP4=FULL   1.7172
30
    1.6388
30
      1.6473
30
  1.6969
1
  1.6745
1
1.6493
28
1.6279
26
  1.6769
30
1.6610
21
  1.7222
1
1.5954
16
1.5862
8
1.7456
1
1.6357
5
1.6134
1
B2PLYP 1.7232
16
1.6746
16
1.5865
16
1.7464
16
1.6017
40
1.5941
16
1.6115
18
1.5966
16
1.6041
18
1.5664
20
1.6814
1
1.6018
16
1.6696
1
1.6139
16
1.5858
43
  1.6179
16
1.5795
20
  1.6704
3
1.5934
13
1.5946
8
1.7282
1
1.6358
2
1.6092
1
B2PLYP=FULL 1.7231
16
1.6731
21
1.5863
16
1.7462
16
1.5972
21
1.5932
16
1.6063
21
1.5965
16
1.5965
16
1.5642
16
1.6808
1
1.6015
16
1.6692
1
1.6135
16
1.5765
16
  1.6171
16
1.5793
16
  1.7043
1
1.5884
11
1.5841
6
1.7280
1
1.6354
2
1.6086
1
B2PLYP=FULLultrafine 1.7310
10
1.6723
10
1.5801
10
1.7467
10
1.5987
17
1.5847
10
1.5944
10
1.5879
10
1.5879
10
1.5549
10
1.6811
1
1.5933
10
1.6695
1
1.6066
10
1.5670
10
  1.6095
10
1.5699
10
  1.7044
1
1.5958
5
  1.7280
1
1.6660
1
 
Configuration interaction CID 1.7378
4
1.6796
47
1.6034
53
1.7360
53
1.6050
54
    1.6010
53
1.5996
4
1.5748
4
1.6176
1
  1.6091
1
1.6886
1
1.6220
1
        1.6650
1
1.5603
16
1.5512
8
1.6833
1
1.5976
5
1.5867
1
CID=FULL         1.6264
1
                              1.5962
1
1.5988
1
  1.5971
1
 
CISD 1.7384
4
1.6824
47
1.6101
47
1.7435
47
1.6059
54
    1.6023
53
1.6006
4
1.5754
4
1.6196
1
  1.6110
1
1.6905
1
1.6239
1
        1.6671
1
1.5612
16
1.5520
8
1.6852
1
1.5990
5
1.5890
1
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD 1.7586
4
1.7005
54
1.6201
53
1.7722
53
1.6260
53
1.6265
53
1.6454
47
1.6261
53
1.6224
48
1.5988
43
1.6506
1
1.6387
32
1.6373
1
1.6466
53
1.6071
40
  1.6594
32
1.6162
30
  1.6630
5
1.5877
20
1.5870
12
1.7113
1
1.6193
5
1.6029
1
QCISD(T)         1.6363
47
    1.5870
11
    1.6704
1
1.6475
32
1.6545
1
1.6612
34
1.6143
31
  1.6683
34
1.6482
25
  1.7070
1
1.5910
16
1.5825
8
1.7271
1
1.6289
5
1.6106
1
QCISD(T)=FULL         1.5878
11
  1.5969
11
      1.6675
1
  1.6529
1
1.6094
11
1.5611
11
1.6303
2
1.6036
7
1.6435
2
1.6320
2
1.7053
1
1.5842
5
  1.7257
1
1.6514
1
 
QCISD(TQ)         1.6612
2
  1.6840
2
      1.6619
1
  1.6479
1
1.6924
2
1.6366
2
1.6031
1
1.7021
2
1.6148
1
1.6045
1
           
QCISD(TQ)=FULL         1.6581
2
  1.6806
2
            1.6910
2
  1.6011
1
1.6987
2
1.6097
1
             
Coupled Cluster CCD 1.7561
4
1.6886
53
1.6136
53
1.7559
53
1.6181
54
1.6209
53
1.6376
47
1.6192
53
1.6224
41
1.5933
41
1.6399
1
1.6315
32
1.6273
1
1.6401
53
1.6015
40
  1.6516
34
1.6111
30
  1.6548
5
1.5820
20
1.5809
12
1.7021
1
1.6112
5
1.5958
1
CCSD         1.6276
47
    1.6301
1
  1.5486
14
1.6447
1
1.6230
28
1.6321
1
1.6382
32
1.5911
34
1.7142
9
1.6594
30
1.6478
20
1.6789
7
1.6869
1
1.5812
18
1.5761
10
1.7059
1
1.6155
5
1.5993
1
CCSD=FULL         1.6248
36
        1.5438
14
1.6420
1
1.6387
30
1.6299
1
1.6536
32
1.6016
36
1.7581
6
1.6615
27
1.6346
22
1.7184
4
1.6853
1
1.5786
18
1.5726
10
1.7042
1
1.6112
2
1.5962
1
CCSD(T)         1.6297
51
1.5898
11
1.7265
1
1.5856
11
1.7124
1
1.6525
1
1.6397
2
1.6502
27
1.6518
1
1.6614
40
1.6158
40
1.7020
10
1.6729
36
1.6433
27
1.6916
5
1.7038
1
1.5896
16
1.5811
8
1.7240
1
1.6268
5
1.6088
1
CCSD(T)=FULL         1.6358
33
          1.6643
1
1.6492
27
1.6489
1
1.6647
27
1.6111
32
1.6990
10
1.6628
32
1.6725
16
1.6877
5
1.6716
5
1.5929
20
1.5902
8
1.7228
1
1.6251
5
1.6064
1
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.8060
59
1.5971
54
1.8079
52
1.5972
54
1.7837
52
1.7797
52
density functional B1B95         1.7658
14
1.6170
14
       
B3LYP         1.8007
52
1.6531
54
1.7962
52
1.6542
54
1.7870
53
1.7815
54
wB97X-D         1.7656
10
1.5878
10
1.7591
10
1.5867
10
1.7396
10
1.7290
10
Moller Plesset perturbation MP2         1.8276
51
1.6502
54
1.8178
54
1.6501
54
1.7974
54
1.7961
54
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.