National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.1.a.

Comparison of levels of theory for C-Br


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 1.9591
10
PM3 1.9005
9
PM6 1.9313
32
composite G2 1.9182
43
G3 1.9216
28
G3B3 1.9523
44
G4 1.9324
37
CBS-Q 1.9081
31

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
hartree fock HF 1.9155
32
1.9664
43
1.9199
43
1.9541
43
1.9145
45
1.9196
43
1.9127
36
1.9212
43
1.9200
42
1.8967
41
1.9176
13
1.9040
44
1.9236
43
1.9185
43
1.8967
18
1.9172
39
1.9165
36
1.8982
14
1.7145
1
1.7094
1
ROHF   1.9619
15
1.9118
15
1.9508
15
1.9132
15
1.9127
15
1.9079
15
1.9138
15
1.9136
15
    1.8598
2
1.9160
15
1.9107
15
1.8928
10
1.8949
11
1.8918
11
1.8926
10
  1.7094
1
density functional LSDA 1.9280
43
1.9171
43
1.9049
43
1.9451
43
1.9095
43
1.9090
43
1.9021
43
1.9129
43
1.9129
43
1.8770
39
  1.9037
11
1.9148
43
1.9052
43
  1.9075
39
1.8974
23
    1.6685
1
SVWN   1.9450
26
    1.9045
26
1.9026
11
1.8975
26
1.9056
11
1.9055
11
1.8740
11
  1.8873
33
1.9086
11
1.8973
11
  1.9038
11
1.8958
11
     
BLYP 1.9712
32
2.0041
43
1.9612
43
2.0082
43
1.9460
45
1.9700
43
1.9621
43
1.9751
43
1.9742
42
1.9385
41
  1.9656
11
1.9752
43
1.9679
43
  1.9748
16
1.9856
5
    1.7126
1
B1B95 1.9307
42
1.9257
42
1.9139
42
1.9517
42
1.9156
42
1.9162
42
1.9102
43
1.9198
42
1.9197
42
1.8906
41
  1.9132
11
1.9207
42
1.9135
42
  1.9125
38
1.9147
37
    1.6822
1
B3LYP 1.9483
43
1.9805
41
1.9369
43
1.9791
43
1.9430
43
1.9427
43
1.9357
43
1.9464
43
1.9454
42
1.9127
44
  1.9254
44
1.9471
43
1.9402
43
1.9183
14
1.9392
39
1.9394
44
1.9177
14
1.7055
1
1.6984
1
B3LYPultrafine   2.0027
5
    1.9457
29
1.9610
5
1.9508
5
1.9646
5
      1.9642
5
1.9705
8
1.9545
15
  1.9651
8
1.9383
40
     
B3PW91 1.9390
32
1.9675
43
1.9242
43
1.9632
43
1.9282
42
1.9271
43
1.9201
43
1.9305
43
1.9296
42
1.8998
41
  1.9235
11
1.9315
43
1.9246
43
  1.9326
16
1.9359
14
    1.6898
1
mPW1PW91 1.9269
43
1.9618
43
1.9188
43
1.9564
43
1.9219
42
1.9210
43
1.9144
43
1.9244
43
1.9234
42
1.8944
41
  1.9179
11
1.9252
43
1.9187
43
  1.9179
35
1.9110
23
    1.6870
1
M06-2X 1.9340
18
1.9756
18
1.8981
45
1.9615
18
1.9229
33
1.9275
18
1.9205
18
1.9311
18
1.9312
18
1.9007
27
  1.9195
11
1.9318
18
1.9265
27
  1.9196
14
1.9197
22
    1.6920
1
PBEPBE 1.9521
32
1.9814
43
1.9380
43
1.9806
43
1.9433
42
1.9422
43
1.9346
43
1.9470
43
1.9461
42
1.9128
41
1.9498
6
1.9390
11
1.9471
43
1.9400
43
  1.9386
35
1.9309
32
  1.7015
1
1.6959
1
PBEPBEultrafine   2.0071
5
    1.9484
21
1.9630
5
1.9517
5
1.9680
5
      1.9668
5
1.9719
8
1.9635
8
  1.9655
8
1.9624
8
     
PBE1PBE 1.9362
11
1.9123
11
1.9123
11
1.9515
11
1.8984
38
1.9130
11
1.9051
11
1.9156
11
1.9155
11
1.8864
11
  1.9160
11
1.9173
11
1.9095
11
  1.9132
11
1.9086
11
     
HSEh1PBE 1.9414
18
1.9658
33
1.9266
18
1.9676
18
1.9246
33
1.9295
18
1.9176
33
1.9328
18
1.9328
18
1.9013
18
  1.9185
11
1.9337
18
1.9224
33
  1.9207
14
1.9149
13
    1.6864
1
TPSSh 1.9855
5
1.9998
5
1.9483
5
1.9849
5
1.9103
42
1.9530
5
1.9038
42
1.9562
5
1.9561
5
1.8837
43
  1.9574
5
1.9585
5
1.9076
42
  1.9508
5
1.9488
5
     
wB97X-D 1.9666
5
1.9805
5
1.9430
47
1.9630
5
1.9427
47
1.9383
5
1.9367
47
1.9409
5
1.9467
47
1.9126
5
  1.9478
47
1.9381
47
1.9412
47
  1.9374
5
1.9408
47
     
B97D3 1.9859
2
2.0069
44
1.9721
2
2.0188
2
1.9710
44
1.9815
2
1.9669
2
1.9825
2
1.9751
44
1.9443
2
  1.9820
2
1.9834
2
1.9754
2
  1.9735
2
1.9671
44
     
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
Moller Plesset perturbation MP2 1.9407
32
1.9883
43
1.9367
43
1.9795
43
1.9514
47
1.9300
43
1.9233
43
1.9042
45
1.9219
42
1.8913
43
  1.9042
44
1.9278
43
1.9055
38
1.7594
2
1.9207
39
1.9052
36
1.7578
2
1.7005
1
1.6884
1
MP2=FULL 1.9406
32
1.9878
43
1.9358
43
1.9777
43
1.9274
43
1.9253
43
1.9186
43
1.9203
43
1.9182
42
1.8717
43
  1.9168
11
1.9257
43
1.8988
38
1.7551
2
1.9109
26
1.8822
32
1.7525
2
1.6981
1
1.6829
1
ROMP2 1.8347
3
1.8160
3
1.8160
3
1.8682
3
1.7984
3
1.7960
3
1.7930
3
1.7908
3
1.7890
3
1.7735
3
  1.8372
2
1.7960
3
1.7776
3
  1.7984
3
       
MP3         1.9378
42
  1.9086
42
        1.9436
5
1.9480
5
1.9294
5
           
MP3=FULL   2.0038
5
1.9492
5
1.9838
5
1.9061
42
1.9432
5
1.8979
41
1.9393
5
1.9384
5
1.8939
5
  1.9437
5
1.9461
5
1.9242
5
  1.9376
2
1.9159
2
     
MP4 1.9234
2
2.0022
42
    1.9439
42
      1.9364
29
    1.9576
8
1.9618
8
1.9079
23
  1.9469
2
1.9305
2
    1.6974
1
MP4=FULL   2.0186
8
    1.9566
8
      1.9528
8
      1.9595
8
1.9315
5
  1.9522
8
1.9225
4
     
B2PLYP 1.9808
7
2.0022
7
1.9451
7
1.9833
7
1.9410
23
1.9514
7
1.9411
7
1.9515
7
1.9513
7
1.9166
16
  1.9530
5
1.9545
7
1.8973
33
  1.9469
7
1.9386
16
     
B2PLYP=FULL 1.9751
5
2.0062
7
1.9479
5
1.9856
5
1.9538
7
1.9510
5
1.9443
7
1.9515
5
1.9512
5
1.9143
5
  1.9529
5
1.9548
5
1.9426
5
  1.9476
5
1.9386
5
     
B2PLYP=FULLultrafine 1.9750
5
2.0016
5
1.9479
5
1.9855
5
1.9460
12
1.9511
5
1.9416
5
1.9517
5
1.9516
5
1.9147
5
  1.9534
5
1.9548
5
1.9429
5
  1.9480
5
1.9391
5
     
Configuration interaction CID   1.9800
43
1.9281
41
1.9700
41
1.9232
43
    1.9183
40
1.9167
12
                     
CISD   1.9823
43
1.9290
41
1.9726
41
1.9243
42
    1.9194
40
1.9179
12
                     
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
Quadratic configuration interaction QCISD 1.9262
2
1.9958
43
1.9425
40
1.9873
41
1.9384
43
1.9371
42
1.9308
42
1.9313
42
1.9292
40
1.8996
41
  1.9252
11
1.9327
35
1.9175
36
  1.9241
24
1.9088
31
  1.7085
1
1.6974
1
QCISD(T)         1.9419
40
    1.9506
5
1.9008
1
    1.9183
8
1.9369
25
1.9172
22
  1.9230
8
1.8777
5
     
QCISD(T)=FULL         1.9507
5
  1.9413
5
          1.9538
5
1.9303
5
  1.9452
2
1.9237
1
     
Coupled Cluster CCD 1.9247
2
1.9901
43
1.9394
40
1.9823
42
1.9353
43
1.9332
41
1.9274
42
1.9276
42
1.9255
40
1.8975
39
  1.9218
11
1.9289
35
1.9118
29
  1.9213
24
1.8949
18
  1.7067
1
1.6959
1
CCSD         1.9373
41
        1.9084
14
  1.9450
5
1.9307
25
1.9143
33
  1.9399
2
1.9204
11
     
CCSD=FULL         1.9462
17
        1.8888
14
  1.9446
5
1.9470
5
1.9190
14
  1.9376
2
1.9089
11
     
CCSD(T)         1.9411
40
1.9545
5
1.9478
2
1.9500
5
1.9318
3
1.9179
2
  1.9173
8
1.9361
25
1.9137
23
1.8946
2
1.9198
18
1.8854
9
1.8539
1
1.7098
1
 
CCSD(T)=FULL         1.9396
28
            1.9223
7
1.9341
25
1.8966
16
1.8056
1
1.9149
16
1.8098
2
  1.7073
1
1.6932
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 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

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.9646
43
1.7305
1
1.9643
43
1.7282
1
1.9807
43
1.9637
43
density functional B1B95 1.9771
14
  1.9522
1
  1.9576
1
1.9504
1
B3LYP 1.9985
43
1.7380
1
1.9974
43
1.7352
1
2.0034
43
1.9900
43
wB97X-D 1.9837
5
  1.9827
5
  1.9908
5
1.9750
5
Moller Plesset perturbation MP2 1.9978
43
1.7243
1
1.9962
43
1.7210
1
2.0079
43
1.9937
43
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.