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Comparison of levels of theory for Br-C


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 1.8882
58
PM3 1.8785
63
PM6 1.9173
68
composite G2 1.9076
77
G3 1.9109
77
G3B3 1.9379
83
G3MP2 1.9244
10
G4 1.9225
73
CBS-Q 1.8986
77

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(D+d)Z cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.9058
73
1.9557
75
1.9102
76
1.9437
74
1.9066
77
1.9072
74
1.8998
67
1.9087
74
1.9086
74
1.8845
73
1.8969
53
1.9113
75
1.9112
74
1.9055
74
1.8859
25
1.9081
72
1.9033
71
1.8856
24
1.7145
1
1.7094
1
1.7058
1
1.8968
17
1.9380
59
ROHF   1.9507
30
1.8995
30
1.9360
30
1.8967
30
1.8963
30
1.8918
30
1.8978
30
1.8976
30
  1.8647
16
1.8755
19
1.9003
30
1.8940
30
1.8774
14
1.8796
22
1.8743
22
1.8772
14
  1.7094
1
1.7065
1
1.8405
5
1.8330
5
density functional LSDA 1.9046
37
1.9042
29
1.8848
41
1.9239
37
1.8864
41
1.8896
45
1.8829
45
1.8897
41
1.8931
45
1.8596
43
1.8709
14
1.8814
21
1.8954
45
1.8851
45
  1.8897
43
1.8743
32
    1.6685
1
1.6698
1
   
BLYP 1.9540
73
1.9899
75
1.9477
76
1.9949
74
1.9550
75
1.9542
74
1.9471
74
1.9586
74
1.9586
74
1.9227
73
1.9393
49
1.9514
60
1.9592
74
1.9512
74
  1.9521
57
1.9412
50
    1.7126
1
1.7138
1
1.9416
17
1.9361
17
B1B95 1.9168
76
1.9072
46
1.9029
76
1.9402
74
1.9021
74
1.9025
74
1.8959
74
1.9056
74
1.9051
73
1.8763
73
1.8979
47
1.9001
60
1.9068
74
1.8995
74
  1.9024
72
1.8966
69
    1.6822
1
1.6827
1
1.8891
16
1.8874
17
B3LYP 1.9342
76
1.9670
74
1.9245
76
1.9662
74
1.9275
76
1.9278
74
1.9213
74
1.9310
74
1.9309
74
1.8984
75
1.9136
49
1.9305
75
1.9321
74
1.9238
76
1.9013
24
1.9278
72
1.9240
75
1.9008
24
1.7055
1
1.6984
1
1.6991
1
1.9164
17
1.9111
17
B3LYPultrafine   1.9629
55
    1.9279
69
1.9228
54
1.9163
54
1.9256
54
  1.8975
45
1.9136
49
1.9257
54
1.9297
57
1.9228
61
  1.9246
53
1.9266
72
      1.6991
1
1.9144
16
1.9086
16
B3PW91 1.9241
73
1.9538
75
1.9120
76
1.9504
74
1.9129
73
1.9124
74
1.9058
74
1.9163
73
1.9153
74
1.8852
73
1.8987
49
1.9098
60
1.9167
74
1.9092
74
  1.9106
57
1.9021
54
    1.6898
1
1.6908
1
1.9018
17
1.8971
17
mPW1PW91 1.9161
76
1.9485
75
1.9069
76
1.9439
74
1.9070
73
1.9065
74
1.9003
74
1.9095
74
1.9094
74
1.8801
73
1.8933
49
1.9043
60
1.9107
74
1.9037
74
  1.9070
70
1.8979
62
    1.6870
1
1.6883
1
1.8960
17
1.8920
17
M06-2X 1.9109
65
1.9525
64
1.9007
77
1.9386
63
1.9037
68
1.9029
63
1.8970
63
1.9067
63
1.9066
63
1.8789
67
1.9047
83
1.9060
60
1.9073
63
1.9030
67
  1.9008
57
1.8976
60
    1.6920
1
1.6927
1
1.8960
17
1.8924
17
PBEPBE 1.9353
73
1.9673
75
1.9249
76
1.9673
74
1.9275
73
1.9269
74
1.9200
74
1.9311
74
1.9311
74
1.8977
73
1.9155
56
1.9248
60
1.9316
74
1.9241
74
  1.9271
70
1.9187
66
  1.7015
1
1.6959
1
1.6963
1
1.9134
16
1.9010
14
PBEPBEultrafine   1.9638
55
    1.9255
61
1.9220
54
1.9151
54
1.9258
54
  1.8956
45
1.9130
49
1.9258
54
1.9292
57
1.9215
57
  1.9234
53
1.9180
53
      1.6963
1
1.9134
16
1.9086
16
PBE1PBE 1.9151
62
1.9025
46
1.9006
62
1.9375
60
1.9030
72
1.8991
60
1.8927
60
1.9018
60
1.9017
60
1.8729
60
1.8915
49
1.9025
60
1.9031
60
1.8960
60
  1.8981
56
1.8929
56
      1.6864
1
1.8940
17
1.8903
17
HSEh1PBE 1.9171
65
1.9472
69
1.9048
65
1.9429
63
1.9048
68
1.9039
63
1.8983
68
1.9071
63
1.9071
63
1.8773
63
1.8938
49
1.9050
60
1.9083
63
1.9019
68
  1.9014
57
1.8952
56
    1.6864
1
1.6872
1
1.8963
17
1.8924
17
TPSSh 1.9309
56
1.9601
55
1.9163
56
1.9549
54
1.9224
80
1.9150
54
1.9149
74
1.9182
54
1.9181
54
1.8912
75
1.9060
49
1.9193
54
1.9214
60
1.9183
74
1.8848
16
1.9140
50
1.9083
50
1.8844
16
    1.6988
1
1.9094
17
1.9047
17
wB97X-D 1.9190
56
1.9427
55
1.9089
77
1.9356
54
1.9075
75
1.9022
54
1.9010
75
1.9048
54
1.9101
75
1.8769
54
1.8942
49
1.9113
75
1.9081
75
1.9051
75
1.8698
15
1.9013
50
1.9047
77
1.8695
15
    1.6927
1
1.8949
16
1.8908
16
B97D3 1.9422
53
1.9652
73
1.9263
53
1.9734
51
1.9230
72
1.9291
51
1.9157
72
1.9332
51
1.9270
72
1.8981
51
1.9191
74
1.9382
74
1.9336
51
1.9192
72
1.8978
16
1.9279
47
1.9159
72
1.8873
14
    1.6986
1
1.9254
17
1.9359
74
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(D+d)Z cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.9295
73
1.9755
75
1.9250
76
1.9678
74
1.9186
77
1.9160
74
1.9097
74
1.9117
75
1.9083
74
1.8779
74
1.8892
49
1.9099
75
1.9139
74
1.8927
75
1.8566
17
1.9101
72
1.8877
68
1.8642
16
1.7005
1
1.6884
1
1.6885
1
1.8971
17
1.8785
17
MP2=FULL 1.9293
73
1.9750
75
1.9241
76
1.9661
74
1.9129
74
1.9113
74
1.9050
74
1.9059
74
1.9047
74
1.8590
74
1.8809
49
1.9041
60
1.9118
74
1.8865
73
1.8526
17
1.9046
63
1.8763
66
1.8585
16
1.6981
1
1.6829
1
1.6840
1
1.8946
17
1.8685
17
ROMP2 1.8725
14
1.8596
10
1.8603
14
1.9064
14
1.8439
14
1.8427
14
1.8379
14
1.8346
14
1.8335
14
1.8102
14
1.8214
12
1.8464
13
1.8411
14
1.8200
14
  1.8423
14
        1.6874
1
1.8066
4
1.7860
4
MP3         1.9210
74
  1.9186
74
      1.8931
47
1.9090
53
1.9129
53
1.8945
53
            1.6952
1
1.8900
13
1.8721
13
MP3=FULL   1.9601
36
1.9088
36
1.9489
36
1.9164
64
1.8978
36
1.9089
63
1.8927
36
1.8919
36
1.8512
36
1.8708
31
1.8968
36
1.8998
36
1.8766
36
  1.8929
33
1.8701
31
      1.6918
1
1.8659
9
1.8419
9
MP4 1.9234
2
1.9868
62
    1.9252
62
      1.9157
57
  1.8835
29
1.9096
42
1.9123
40
1.8992
50
  1.8958
32
1.8736
27
    1.6974
1
1.6972
1
1.8911
12
1.8613
10
MP4=FULL   1.9799
43
    1.9109
43
      1.9057
43
  1.8633
26
  1.9129
43
1.8835
39
  1.9048
39
1.8592
21
      1.6930
1
1.8890
12
1.8363
8
B2PLYP 1.9283
56
1.9646
55
1.9184
56
1.9596
54
1.9182
59
1.9166
54
1.9105
54
1.9162
54
1.9159
54
1.8871
58
1.9039
49
1.9172
54
1.9186
54
1.9130
65
  1.9138
50
1.9052
54
      1.6948
1
1.9077
17
1.8986
17
B2PLYP=FULL 1.9283
56
1.9645
55
1.9181
56
1.9591
54
1.9156
54
1.9151
54
1.9089
54
1.9152
54
1.9148
54
1.8802
54
1.9014
49
1.9170
54
1.9180
54
1.9058
54
  1.9130
50
1.9003
50
      1.6936
1
1.9069
17
1.8954
17
B2PLYP=FULLultrafine 1.9283
56
1.9644
55
1.9182
56
1.9591
54
1.9220
83
1.9152
54
1.9090
54
1.9153
54
1.9149
54
1.8802
54
1.9044
47
1.9171
54
1.9244
83
1.9123
83
  1.9131
50
1.9100
83
      1.6936
1
1.9069
17
1.8954
17
Configuration interaction CID   1.9688
75
1.9182
75
1.9606
73
1.9103
74
    1.9052
72
1.9167
12
  1.8823
46
  1.9065
44
1.8878
44
            1.6934
1
1.8890
15
1.8669
14
CISD   1.9712
75
1.9191
75
1.9631
73
1.9113
74
    1.9063
72
1.9179
12
  1.8850
48
  1.9074
44
1.8883
44
            1.6937
1
1.8899
15
1.8630
13
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(D+d)Z cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.9262
2
1.9850
74
1.9321
74
1.9770
72
1.9250
74
1.9237
73
1.9177
73
1.9174
73
1.9164
73
1.8865
73
1.8968
48
1.9131
60
1.9214
70
1.9027
73
  1.9151
63
1.8971
62
  1.7085
1
1.6974
1
1.6967
1
1.9022
16
1.8798
15
QCISD(T)         1.9275
66
    1.9138
47
1.9008
1
  1.8919
37
1.9153
48
1.9222
59
1.9018
56
  1.9114
46
1.8834
36
      1.6993
1
1.8963
13
1.8684
11
QCISD(T)=FULL         1.9137
45
  1.9107
43
      1.8713
24
  1.9158
46
1.8838
38
1.8467
10
1.9042
37
1.8717
24
1.8228
8
    1.6951
1
1.8921
12
1.8470
9
QCISD(TQ)         1.8573
1
  1.8452
1
      1.8241
1
  1.8529
1
1.8274
1
1.8204
1
1.8505
1
1.8246
1
           
QCISD(TQ)=FULL                               1.8482
1
             
Coupled Cluster CCD 1.9247
2
1.9783
75
1.9289
74
1.9711
73
1.9213
74
1.9198
73
1.9140
73
1.9137
73
1.9126
73
1.8843
72
1.8937
48
1.9094
60
1.9177
70
1.8987
70
  1.9117
63
1.8922
57
  1.7067
1
1.6959
1
1.6957
1
1.8976
15
1.8750
14
CCSD         1.9234
73
1.9171
36
1.9118
36
1.9112
36
1.9100
36
1.8822
58
1.8905
43
1.9124
54
1.9183
66
1.8994
72
1.8528
13
1.9096
45
1.8886
46
1.8332
9
    1.6963
1
1.8910
13
1.8728
13
CCSD=FULL         1.9165
61
        1.8649
58
1.8851
40
1.9119
54
1.9138
54
1.8916
58
1.8574
11
1.9063
47
1.8776
45
1.7983
6
    1.6926
1
1.8843
12
1.8595
12
CCSD(T)         1.9266
66
1.9187
47
1.9106
44
1.9129
47
1.9091
45
1.8806
44
1.8966
36
1.9117
50
1.9213
59
1.9002
57
1.8701
11
1.9124
50
1.8900
35
1.8549
9
1.7098
1
  1.6989
1
1.8912
12
1.8360
7
CCSD(T)=FULL         1.9218
62
          1.8805
27
1.9084
45
1.9209
55
1.8665
53
1.8479
9
1.9099
50
1.8654
22
1.8115
5
1.7073
1
1.6932
1
1.6944
2
1.8949
9
1.8108
6
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(D+d)Z cc-pV(T+d)Z 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 1.9555
76
1.7335
2
1.9553
76
1.7314
2
1.9709
76
1.9543
76
1.9069
32
  1.9036
77
ROHF             1.8983
14
  1.8725
15
density functional LSDA             1.8941
32
  1.8967
10
BLYP             1.9549
32
  1.9479
47
B1B95 1.9771
14
  1.9522
1
  1.9576
1
1.9504
1
1.9028
32
  1.8975
47
B3LYP 1.9879
76
1.7378
2
1.9876
75
1.7356
2
1.9917
76
1.9784
76
1.9279
32
  1.9235
77
B3LYPultrafine             1.9279
32
  1.9221
47
B3PW91             1.9124
32
  1.9072
47
mPW1PW91             1.9068
32
  1.9018
47
M06-2X             1.9088
32
  1.9040
47
PBEPBE             1.9275
32
1.8565
1
1.9230
77
PBEPBEultrafine             1.9275
32
  1.9213
47
PBE1PBE             1.9047
32
  1.9000
47
HSEh1PBE             1.9074
32
  1.9023
47
TPSSh             1.9204
32
  1.9149
47
wB97X-D 1.9590
56
1.7247
2
1.9584
56
1.7218
2
1.9637
56
1.9504
56
1.9079
32
  1.9032
47
B97D3             1.9379
32
  1.9307
47
Moller Plesset perturbation MP2 1.9882
76
1.7264
2
1.9864
76
1.7232
2
1.9971
76
1.9832
76
1.8941
32
  1.8923
77
MP2=FULL             1.8890
32
  1.8894
47
ROMP2             1.8516
8
  1.8187
10
MP3             1.9009
32
  1.8967
44
MP3=FULL             1.8766
15
  1.8801
27
MP4             1.9012
27
  1.8798
25
MP4=FULL             1.8960
27
  1.8882
31
B2PLYP             1.9150
32
  1.9107
47
B2PLYP=FULL             1.9135
32
  1.9098
47
B2PLYP=FULLultrafine             1.9135
32
  1.9098
47
Configuration interaction CID             1.8907
32
  1.8853
43
CISD             1.8913
32
  1.8881
46
Quadratic configuration interaction QCISD             1.9032
32
  1.9005
46
QCISD(T)             1.9081
32
  1.8991
36
QCISD(T)=FULL             1.9020
31
  1.8932
34
QCISD(TQ)                 1.8246
1
Coupled Cluster CCD             1.9003
32
  1.8978
46
CCSD             1.9022
32
  1.8976
44
CCSD=FULL             1.8971
32
  1.8967
46
CCSD(T)             1.9064
31
1.8478
1
1.8957
34
CCSD(T)=FULL             1.9024
32
  1.8954
36
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.