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Comparison of levels of theory for F-Cl


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 1.6785
18
PM3 1.6780
19
PM6 1.6632
20
composite G2 1.7091
16
G3 1.7014
17
G3B3 1.7261
20
G3MP2 1.6125
1
G4 1.6696
19
CBS-Q 1.7038
20

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 1.8303
25
1.8292
22
1.6991
20
1.8354
20
1.6957
20
1.6957
20
1.7123
19
1.7158
20
1.7158
20
1.6735
20
1.5744
4
1.6970
20
1.6742
25
1.7050
20
1.6740
20
1.5809
9
1.7117
20
1.6805
20
1.5807
9
1.6343
6
1.6054
15
1.6036
5
1.6356
3
1.6104
14
1.5856
2
ROHF   1.6894
1
1.6358
1
1.7096
1
1.5719
2
1.6126
1
1.6138
1
1.6185
1
1.6185
1
  1.5857
1
1.6091
1
1.5835
1
1.6273
1
1.5898
1
1.5854
1
1.6200
1
1.5897
1
1.5853
1
1.6426
3
1.6144
3
1.5855
2
1.6248
1
1.5839
1
1.5874
1
density functional LSDA 1.8797
19
1.6923
8
1.6970
19
1.8688
20
1.7141
20
1.7141
20
1.7059
19
1.7179
19
1.7442
20
1.6650
19
1.6946
2
1.7439
11
  1.7104
19
1.6807
19
  1.7148
19
1.6956
12
  1.6876
6
1.6848
9
1.6778
5
1.7131
3
1.6851
9
1.6920
2
BLYP 1.9421
19
1.9175
25
1.7969
20
1.9617
15
1.7414
20
1.7822
20
1.8060
20
1.8339
15
1.8189
20
1.7609
20
1.7496
3
1.8074
12
1.6744
1
1.8073
20
1.7784
20
  1.7999
13
1.7711
12
  1.7503
6
1.7475
9
1.7503
5
1.7846
3
1.7494
9
1.7809
2
B1B95 1.8709
19
1.7361
1
1.7176
20
1.8558
20
1.7088
20
1.7093
20
1.6927
19
1.7344
20
1.7344
20
1.6889
20
1.6774
2
1.7198
12
1.6192
1
1.7311
20
1.6661
19
1.5306
1
1.7012
19
1.6984
20
1.5311
1
1.6820
6
1.6748
9
1.6642
5
1.7043
3
1.6745
9
1.6726
2
B3LYP 1.8898
19
1.8514
20
1.7448
20
1.8797
20
1.7031
19
1.7350
20
1.7512
20
1.7634
20
1.7661
19
1.7141
20
1.6810
4
1.7608
20
1.7168
25
1.7572
20
1.7260
20
1.6691
9
1.7600
19
1.7281
20
1.6696
9
1.7068
6
1.6880
15
1.6962
5
1.7341
3
1.6909
14
1.7127
2
B3LYPultrafine   1.8391
12
    1.7348
20
1.7215
12
1.7424
12
1.7541
12
  1.6428
1
1.6923
3
1.7516
12
1.6415
1
1.7468
12
1.7116
13
  1.7491
12
1.7434
20
  1.7182
5
1.7107
8
1.6961
5
1.7339
3
1.7025
9
1.7127
2
B3PW91 1.8779
18
1.8401
20
1.7323
20
1.8693
20
1.7222
20
1.7222
20
1.7067
19
1.7482
20
1.7511
19
1.7016
20
1.6735
3
1.7347
12
1.6282
1
1.7437
20
1.7106
20
  1.7314
13
1.7022
12
  1.6938
6
1.6875
9
1.6790
5
1.7184
3
1.6876
9
1.6907
2
mPW1PW91 1.8661
18
1.8263
20
1.7254
19
1.8568
20
1.7121
20
1.7121
20
1.6961
19
1.7365
20
1.7366
20
1.6916
20
1.6614
3
1.7229
12
1.6214
1
1.7332
20
1.6702
19
  1.7205
13
1.6921
12
  1.6845
6
1.6780
9
1.6680
5
1.7070
3
1.6778
9
1.6764
2
M06-2X 1.8395
12
1.7798
12
1.7061
25
1.8077
12
1.6925
20
1.6808
12
1.6942
12
1.7051
12
1.7051
12
1.6647
12
1.6432
3
1.7011
12
1.6159
1
1.7022
12
1.6728
12
  1.7023
12
1.6750
12
  1.6698
6
1.6651
9
1.6535
5
1.6832
3
1.6650
9
1.6548
2
PBEPBE 1.9202
18
1.8937
19
1.7733
19
1.9238
19
1.7563
20
1.7563
20
1.7476
19
1.7894
20
1.7895
20
1.7361
20
1.7066
4
1.7772
12
1.7257
25
1.7808
20
1.7192
19
1.5636
1
1.7722
12
1.7423
12
1.5637
1
1.7263
6
1.7229
9
1.7198
5
1.7564
3
1.7223
9
1.7420
2
PBEPBEultrafine   1.8788
12
    1.7399
13
1.7428
12
1.7672
12
1.7796
12
  1.6532
1
1.7156
3
1.7771
12
1.6526
1
1.7699
12
1.7381
12
  1.7722
12
1.7422
12
  1.7406
5
1.7318
8
1.7197
5
1.7560
3
1.7221
9
1.7419
2
PBE1PBE 1.8746
12
1.6720
1
1.7086
12
1.8404
12
1.7098
20
1.6968
12
1.7133
12
1.7253
12
1.7253
12
1.6786
12
1.6591
3
1.7209
12
1.6203
1
1.7212
12
1.6873
12
  1.7212
12
1.6900
12
  1.6919
5
1.6832
8
1.6659
5
1.7048
3
1.6758
9
1.6734
2
HSEh1PBE 1.8772
12
1.8283
20
1.7122
12
1.8440
12
1.7128
20
1.6998
12
1.7252
20
1.7291
12
1.7291
12
1.6814
12
1.6627
3
1.7249
12
1.6226
1
1.7246
12
1.7010
20
  1.7248
12
1.6936
12
  1.6858
6
1.6793
9
1.6695
5
1.7084
3
1.6791
9
1.6780
2
TPSSh 1.9078
12
1.8475
12
1.7388
12
1.8715
12
1.7096
20
1.7241
12
1.7233
20
1.7557
12
1.7557
12
1.6934
20
1.6914
3
1.7517
12
1.6392
1
1.7495
12
1.7013
20
1.6927
3
1.7495
12
1.7181
12
1.6941
3
1.7207
5
1.7106
8
1.6949
5
1.7363
3
1.7022
9
1.7111
2
wB97X-D 1.8712
12
1.8068
12
1.7251
25
1.8333
12
1.7192
25
1.6971
12
1.7281
25
1.7233
12
1.7341
25
1.6786
12
1.6610
3
1.7324
25
1.6211
1
1.7311
25
1.7123
25
1.6622
3
1.7208
12
1.7138
25
1.6624
3
1.6920
5
1.6839
8
1.6670
5
1.7043
3
1.6766
9
1.6753
2
B97D3 1.8601
2
1.8267
22
1.7567
3
1.9014
3
1.7670
22
1.7365
3
1.7726
22
1.7774
3
1.7803
22
1.7106
3
1.7490
25
1.7716
3
1.6492
1
1.7672
3
1.7584
22
1.7194
3
1.7692
3
1.7609
22
1.7212
3
1.7718
2
1.7392
2
1.7459
2
1.7621
3
1.7080
3
1.7460
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 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 5.6606
9
1.9441
19
1.7460
20
2.9351
18
1.7076
20
1.7009
19
1.7438
20
1.7314
20
1.7324
19
1.6750
18
1.6995
3
1.7487
20
1.7098
25
1.7321
19
1.6806
19
1.6910
3
1.7561
19
1.7187
15
1.6941
3
1.7219
6
1.6869
17
1.6912
5
1.7641
3
1.6763
14
1.7250
2
MP2=FULL 6.1635
14
1.9361
18
1.7498
19
1.9459
17
1.6973
19
1.6981
19
1.7412
20
1.7308
19
1.7319
18
1.6696
18
1.6955
3
1.7578
12
1.6283
1
1.7320
18
1.6775
19
1.6869
3
1.7466
17
1.7054
12
1.6890
3
1.7298
5
1.6839
17
1.6852
5
1.7632
3
1.6750
14
1.7230
2
ROMP2                                       1.6985
3
1.6630
3
1.6912
5
  1.6626
3
1.7115
1
MP3         1.6815
19
  1.6991
20
      1.6491
3
1.7141
12
1.6221
1
1.7297
12
1.6717
12
        1.7002
5
1.6647
9
1.6522
5
1.7148
3
1.6642
9
1.6551
2
MP3=FULL   1.8665
12
1.7242
12
1.8806
12
1.6887
20
1.6974
12
1.6990
20
1.7221
12
1.7221
12
1.6670
12
1.6461
3
1.7129
12
1.6204
1
1.7289
12
1.6688
12
  1.7202
12
1.6726
9
  1.6991
5
1.6670
8
1.6471
5
1.7135
3
1.6625
9
1.6529
2
MP4   1.9710
8
    1.7413
18
      1.7847
18
  1.7538
2
1.7987
11
  1.7884
11
1.7428
13
  1.7972
11
1.7264
5
  1.7346
6
1.7118
9
1.7095
5
1.8267
2
1.7198
8
1.7447
2
MP4=FULL   1.9425
6
    1.7405
11
      1.7945
11
  1.7562
1
    1.7875
11
1.7251
11
  1.7944
11
1.7182
5
  1.7442
5
1.7164
8
1.7017
5
1.8254
2
1.7189
8
1.7441
2
B2PLYP 1.9258
10
1.8757
12
1.7390
12
1.9142
12
1.7300
20
1.7231
12
1.7493
12
1.7594
12
1.7595
12
1.7009
12
1.6967
3
1.7578
12
1.6366
1
1.7532
12
1.6989
20
  1.7576
12
1.7185
12
  1.7138
6
1.7012
9
1.6960
5
1.7467
3
1.7006
9
1.7192
2
B2PLYP=FULL 1.9261
10
1.8758
12
1.7389
12
1.9141
12
1.7222
12
1.7222
12
1.7485
12
1.7590
12
1.7590
12
1.7000
12
1.6957
3
1.7574
12
1.6363
1
1.7530
12
1.7124
12
  1.7570
12
1.7178
12
  1.7231
5
1.7083
8
1.6941
5
1.7464
3
1.7003
9
1.7189
2
B2PLYP=FULLultrafine 1.9258
10
1.8760
12
1.7388
12
1.9142
12
1.7189
13
1.7222
12
1.7484
12
1.7589
12
1.7589
12
1.7000
12
1.6961
3
1.7572
12
1.6358
1
1.7530
12
1.7124
12
  1.7569
12
1.7177
12
  1.7231
5
1.7084
8
1.6944
5
1.7463
3
1.7003
9
1.7193
2
Configuration interaction CID   1.8138
19
1.7189
19
1.8307
19
1.6579
19
    1.6725
18
    1.6220
3
  1.6088
1
1.6644
1
1.6155
1
        1.6727
5
1.6419
9
1.6258
5
1.6858
3
1.6410
9
1.6215
2
CISD   1.8141
19
1.7176
19
1.8121
18
1.6592
19
    1.6745
18
    1.6241
3
  1.6110
1
1.6679
1
1.6177
1
        1.6694
6
1.6432
9
1.6270
5
1.6883
3
1.6423
9
1.6231
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 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   1.9121
11
1.7493
19
1.9193
10
1.6906
18
1.6915
18
1.7329
19
1.7449
19
1.7566
15
1.6696
13
1.6586
3
1.7275
12
1.6278
1
1.7478
19
1.6704
13
  1.7339
12
1.6848
12
  1.6990
6
1.6742
9
1.6615
5
1.7228
3
1.6735
9
1.6651
2
QCISD(T)         1.7568
13
    1.7711
11
    1.7088
2
1.7633
11
  1.7940
13
1.7320
13
  1.7845
13
1.7444
7
  1.7241
6
1.6939
9
1.6847
5
1.7893
2
1.7000
8
1.7007
2
QCISD(T)=FULL         1.7276
11
  1.7522
11
      1.7037
2
    1.7707
11
1.7040
11
1.6915
2
1.7619
11
1.6919
5
1.6911
1
1.7312
5
1.6968
8
1.6787
5
1.7876
2
1.6984
8
1.6983
2
Coupled Cluster CCD   1.8597
19
1.7392
19
1.8746
19
1.6805
19
1.6825
18
1.7166
19
1.7027
18
1.7101
13
1.6606
13
1.6503
3
1.7154
12
1.6224
1
1.7076
18
1.6609
13
  1.7383
14
1.6641
13
  1.6908
6
1.6650
9
1.6530
5
1.7146
3
1.6645
9
1.6566
2
CCSD         1.6897
14
1.6641
1
1.6691
1
  1.6751
1
1.6754
12
1.6551
3
1.7219
12
1.6262
1
1.7342
12
1.6766
12
1.6471
3
1.7285
12
1.6821
9
1.6477
3
1.6962
6
1.6698
9
1.6576
5
1.7205
3
1.6695
9
1.6610
2
CCSD=FULL         1.6998
12
        1.6700
12
1.6515
3
1.7203
12
1.6241
1
1.7333
12
1.6735
12
1.6431
3
1.7261
12
1.6773
9
1.6369
2
1.7041
5
1.6720
8
1.6521
5
1.7186
3
1.6672
9
1.6585
2
CCSD(T)   1.7868
1
    1.7236
12
1.7285
11
1.7734
2
1.7679
11
1.7956
2
1.6975
2
1.7053
2
1.7596
11
  1.7916
13
1.7299
13
1.6932
2
1.7822
13
1.7445
10
1.6956
2
1.7224
6
1.6760
14
1.6822
5
1.7877
2
1.6972
8
1.6961
1
CCSD(T)=FULL         1.7253
11
          1.7000
2
1.7577
11
  1.7678
11
1.7012
11
1.6887
2
1.7584
11
1.6892
5
1.6877
1
1.7214
6
1.6724
14
1.6761
5
1.7859
2
1.6955
8
1.6940
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         1.8456
18
1.7078
19
1.8530
15
1.7091
19
1.8322
15
1.8277
18
density functional B1B95         1.8423
2
1.6710
2
       
B3LYP         1.9123
19
1.7608
19
1.9087
19
1.7613
19
1.9171
19
1.9172
19
wB97X-D         1.8595
12
1.7175
12
1.8563
12
1.7188
12
1.8635
12
1.8630
12
Moller Plesset perturbation MP2         1.8838
7
1.7427
18
1.9177
8
1.7433
18
1.8960
7
3.3391
9
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.