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Release 19April 2018
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for O-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 1.7269
21
PM3 1.5769
24
PM6 1.5796
48
composite G2 1.5603
46
G3 1.5506
49
G3B3 1.6050
49
G3MP2 1.5428
3
G4 1.5644
47
CBS-Q 1.5509
49
molecular mechanics DREIDING 1.6465
1

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 1.9608
47
1.9201
43
1.5767
50
1.9953
41
1.5517
51
1.5489
49
1.5475
39
1.5867
49
1.5440
48
1.5225
49
1.5380
20
1.5545
49
1.5312
51
1.6031
49
1.5251
49
1.5587
27
1.5527
46
1.5198
47
1.5568
22
1.5187
5
1.4620
24
1.4642
4
1.5181
10
1.4588
9
1.4882
5
ROHF 1.7774
1
1.8041
9
1.6664
9
1.8524
5
1.5983
10
1.6095
9
1.6089
9
1.6143
9
1.6582
5
1.7130
1
1.5304
2
1.6082
2
1.5353
2
1.6291
9
1.5846
9
1.6071
4
1.6549
4
1.6148
4
1.6063
4
    1.4063
3
    1.5166
2
density functional LSDA 1.8291
46
1.7159
33
1.6183
49
1.7843
48
1.6065
49
1.6064
49
1.6081
49
1.6154
49
1.6150
49
1.5732
48
1.5147
6
1.6442
21
1.5596
2
1.6220
49
1.5829
49
1.5321
4
1.6155
47
1.5780
27
1.5320
4
1.5552
5
1.4825
8
1.4956
4
1.5523
9
1.5053
9
1.5077
5
BLYP 1.8873
46
1.8183
49
1.6804
46
1.8439
49
1.6074
51
1.6645
49
1.6687
49
1.6799
46
1.6771
49
1.6327
49
1.6546
9
1.7124
21
1.7511
5
1.6811
49
1.6426
46
  1.7212
24
1.7070
13
  1.6016
5
1.5254
8
1.5329
4
1.6025
9
1.5502
9
1.5474
5
B1B95 1.8258
41
1.7413
5
1.6230
42
1.7910
39
1.5947
41
1.6118
42
1.6168
39
1.6180
42
1.6175
42
1.5694
41
1.5802
8
1.6106
21
1.6688
5
1.6304
39
1.5892
42
1.4961
5
1.6185
40
1.5608
37
1.4960
5
1.5479
5
1.4843
9
1.4902
4
1.5400
9
1.4975
9
1.5042
5
B3LYP 1.8513
48
1.7741
46
1.6326
46
1.8035
46
1.6197
49
1.6195
49
1.6219
49
1.6279
49
1.6298
42
1.5891
49
1.6167
20
1.6306
49
1.5643
51
1.6354
49
1.5954
49
1.6050
19
1.6388
44
1.5956
49
1.6036
20
1.5681
5
1.5342
24
1.5062
4
1.5698
10
1.5229
10
1.5210
5
B3LYPultrafine   1.8227
13
    1.6197
49
1.6714
13
1.7021
20
1.6885
13
  1.7050
5
1.6120
9
1.6811
13
1.6985
5
1.6915
13
1.6430
23
  1.6833
13
1.5686
47
  1.5295
4
1.5068
4
1.5063
4
1.5526
4
1.5076
4
1.5211
5
B3PW91 1.8463
43
1.7577
49
1.6187
46
1.7888
46
1.6083
46
1.6081
46
1.6064
49
1.6123
49
1.6139
42
1.5750
49
1.5992
9
1.6264
21
1.6818
5
1.6208
49
1.5831
46
  1.6559
24
1.6124
17
  1.5567
5
1.4833
8
1.4981
4
1.5509
9
1.5066
9
1.5121
5
mPW1PW91 1.8396
42
1.7515
49
1.6082
43
1.7821
46
1.6016
46
1.6013
46
1.6025
46
1.6032
49
1.6029
49
1.5736
46
1.5914
9
1.6147
21
1.6722
5
1.6126
49
1.5759
49
  1.6315
34
1.5855
23
  1.5502
5
1.4773
8
1.4928
4
1.5432
9
1.5004
9
1.5071
5
M06-2X 1.8140
16
1.7548
19
1.5985
51
1.7781
19
1.5903
46
1.5966
22
1.6068
19
1.5999
22
1.5987
22
1.5688
26
1.5860
9
1.5982
21
1.6644
5
1.6184
19
1.5797
23
  1.6013
20
1.5650
24
  1.5447
5
1.4961
9
1.4905
4
1.5346
9
1.4966
9
1.5044
5
PBEPBE 1.8735
40
1.8030
43
1.6536
36
1.8259
36
1.6421
46
1.6419
46
1.6420
49
1.6505
49
1.6501
49
1.6100
49
1.6184
20
1.6822
21
1.5732
51
1.6552
49
1.6158
49
1.5474
5
1.6795
25
1.6504
28
1.5471
5
1.5812
5
1.5311
9
1.5187
4
1.5793
9
1.5320
9
1.5319
5
PBEPBEultrafine   1.8572
13
    1.6864
24
1.7202
13
1.7238
14
1.7431
13
  1.7260
5
1.6293
9
1.7338
13
1.7181
5
1.7387
13
1.6928
13
  1.7292
13
1.6902
13
  1.5438
4
1.5200
4
1.5188
4
1.5676
4
1.5209
4
1.5319
5
PBE1PBE 1.8646
17
1.7416
5
1.6235
17
1.8016
17
1.5951
44
1.6103
17
1.6112
17
1.6176
17
1.6162
17
1.5818
17
1.5901
9
1.6176
17
1.6702
5
1.6264
17
1.5856
17
  1.6235
17
1.5858
17
  1.5121
4
1.4768
8
1.4924
4
1.5210
8
1.4775
8
1.5064
5
HSEh1PBE 1.8597
19
1.7376
45
1.6364
19
1.8068
19
1.6006
42
1.6216
19
1.6023
42
1.6201
22
1.6190
22
1.5844
22
1.5917
9
1.6161
21
1.6725
5
1.6381
19
1.5745
45
  1.6186
20
1.5800
20
  1.5507
5
1.5002
9
1.4933
4
1.5436
9
1.5009
9
1.5074
5
TPSSh 1.9024
12
1.8286
13
1.6928
13
1.8568
13
1.5862
51
1.6788
13
1.5864
51
1.6991
13
1.6821
12
1.5671
50
1.6139
9
1.6878
13
1.6994
5
1.7010
13
1.5711
51
1.6216
9
1.6890
13
1.6457
13
1.6216
9
1.5316
4
1.5088
4
1.5081
4
1.5542
4
1.5094
4
1.5227
5
wB97X-D 1.8694
13
1.7901
13
1.5855
51
1.8109
13
1.5725
51
1.6391
13
1.5729
51
1.6470
13
1.5726
51
1.6132
13
1.5898
9
1.5761
51
1.6700
5
1.5745
51
1.5590
51
1.5969
9
1.6511
13
1.5592
51
1.5966
9
1.5109
4
1.4918
4
1.4918
4
1.5327
4
1.4926
4
1.4923
4
B97D3 2.0003
7
1.6894
49
1.7038
9
1.8786
9
1.5984
49
1.6732
9
1.6000
49
1.6843
9
1.5996
49
1.6407
9
1.5740
51
1.6861
9
1.7189
5
1.6891
9
1.5833
46
1.6365
9
1.6889
9
1.6176
46
1.6367
9
1.5404
4
1.5148
4
1.5136
4
1.5646
4
1.5158
4
1.5142
4
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 1.9002
37
1.7476
49
1.6164
48
1.7936
45
1.5756
51
1.5895
49
1.5936
49
1.5723
51
1.5881
49
1.5644
44
1.5964
9
1.5949
49
1.5529
51
1.6047
49
1.5652
49
1.5947
12
1.6148
44
1.5665
37
1.5950
12
1.5604
5
1.5014
26
1.4992
4
1.5558
10
1.5107
10
1.5101
5
MP2=FULL 1.8842
35
1.7587
47
1.6116
37
1.7847
33
1.5869
49
1.5874
49
1.5926
46
1.5876
49
1.5852
42
1.5528
42
1.5930
9
1.6146
21
1.6729
5
1.6138
46
1.5492
45
1.5914
12
1.6425
29
1.5747
32
1.5950
11
1.5596
5
1.4983
26
1.4953
4
1.5550
10
1.5084
10
1.5079
5
ROMP2 1.8869
4
1.6343
2
1.6771
3
1.8366
4
1.6345
4
1.6345
4
1.6367
4
1.6509
4
1.6509
4
1.6151
4
1.5490
2
1.6397
3
1.5529
2
1.6697
4
1.6150
4
  1.6586
4
1.6405
1
1.6351
1
    1.4991
4
    1.5163
2
MP3         1.5814
49
  1.5695
51
      1.5808
9
1.6363
13
1.6583
5
1.6509
13
1.6056
13
        1.5118
4
1.5272
5
1.4883
4
1.5314
4
1.4874
4
1.5055
5
MP3=FULL   1.8027
13
1.6692
13
1.8172
13
1.5683
51
1.6327
13
1.5689
51
1.6330
13
1.6305
13
1.6007
13
1.5775
9
1.6353
13
1.6558
5
1.6496
13
1.6023
13
  1.6417
12
1.5920
9
  1.5107
4
1.4843
4
1.4841
4
1.5305
4
1.4855
4
1.5033
5
MP4   1.7758
21
    1.6285
45
    1.6992
3
1.6132
37
  1.5313
6
1.6220
10
1.5711
2
1.6391
10
1.6166
34
  1.6206
9
1.5951
8
  1.5795
5
1.5197
9
1.5161
4
1.5970
5
1.5197
9
1.5273
5
MP4=FULL   1.8813
6
    1.6115
10
      1.6242
10
  1.5356
5
  1.5686
2
1.6375
10
1.5851
10
  1.6178
9
1.5436
6
  1.5393
4
1.5110
4
1.5114
4
1.5592
4
1.5125
4
1.5252
5
B2PLYP 1.8508
7
1.8305
13
1.6876
13
1.8604
13
1.5950
41
1.6630
13
1.6615
16
1.6796
13
1.6574
15
1.6158
17
1.6106
9
1.6733
13
1.6931
5
1.6855
13
1.5767
42
  1.6812
13
1.6190
17
  1.5311
4
1.5074
4
1.5078
4
1.5538
4
1.5078
4
1.5204
5
B2PLYP=FULL 1.8507
7
1.7864
16
1.6877
13
1.8604
13
1.6431
16
1.6624
13
1.6468
16
1.6793
13
1.6769
13
1.6307
13
1.6095
9
1.6727
13
1.6924
5
1.6850
13
1.6341
13
  1.6802
13
1.6347
13
  1.5308
4
1.5064
4
1.5064
4
1.5535
4
1.5072
4
1.5197
5
B2PLYP=FULLultrafine 1.8507
7
1.8305
13
1.6876
13
1.8603
13
1.6433
23
1.6625
13
1.6670
13
1.6795
13
1.6772
13
1.6308
13
1.6096
9
1.6727
13
1.6926
5
1.6852
13
1.6341
13
  1.6801
13
1.6348
13
  1.5308
4
1.5064
4
1.5066
4
1.5535
4
1.5073
4
1.5075
4
Configuration interaction CID   1.7543
38
1.5897
38
1.7827
37
1.5673
49
    1.5662
41
    1.5644
9
  1.6400
5
1.7019
5
1.6525
5
        1.4991
4
1.4743
4
1.4746
4
1.5186
4
1.4742
4
1.4931
5
CISD   1.7681
40
1.5949
38
1.7903
37
1.5734
46
1.7054
1
  1.5614
38
    1.5661
9
  1.6417
5
1.7053
5
1.6543
5
        1.5020
4
1.4758
4
1.4761
4
1.5217
4
1.4757
4
1.4942
5
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   1.7992
32
1.6308
37
1.8518
22
1.6125
46
1.5984
38
1.6103
45
1.6058
45
1.5917
47
1.5636
42
1.5941
9
1.6203
21
1.6706
5
1.6443
38
1.5879
37
  1.6396
23
1.5880
24
  1.5687
5
1.5111
10
1.5009
4
1.5561
9
1.5030
9
1.5168
5
QCISD(T)         1.6218
45
  1.5287
4
1.6456
12
1.5141
4
  1.5311
6
1.6391
21
1.5800
2
1.6608
31
1.5973
30
  1.6622
22
1.5519
12
  1.5799
5
1.5127
9
1.5113
4
1.5692
9
1.5142
9
1.5256
5
QCISD(T)=FULL         1.6212
10
  1.6229
10
      1.5275
6
  1.5772
2
1.6529
10
1.5877
10
1.5311
6
1.6394
10
1.5681
7
1.5809
4
1.5390
4
1.5065
4
1.5066
4
1.5630
4
1.5078
4
1.5089
4
QCISD(TQ)         1.6347
2
  1.6439
2
      1.5762
2
  1.5795
2
1.6640
2
1.5961
2
  1.6583
2
1.5991
2
             
Coupled Cluster CCD   1.7623
38
1.6049
38
1.7842
38
1.5821
49
1.5794
38
1.5815
38
1.5837
41
1.5750
38
1.5484
38
1.5821
9
1.6015
21
1.6590
5
1.6278
35
1.5700
31
  1.6219
25
1.5721
24
  1.5545
5
1.5364
6
1.4899
4
1.5402
9
1.5282
5
1.5064
5
CCSD         1.5971
49
1.7185
5
1.7277
5
1.7106
7
1.7185
5
1.6008
17
1.5900
9
1.6500
13
1.6669
5
1.6384
25
1.5844
29
1.5197
6
1.6642
13
1.6130
16
1.5198
6
1.5242
4
1.4763
8
1.4969
4
1.5282
8
1.4763
8
1.5125
5
CCSD=FULL         1.6289
17
        1.5957
17
1.5861
9
1.6486
13
1.6640
5
1.6637
13
1.5974
17
1.5162
6
1.6613
13
1.6086
16
1.5659
4
1.5227
4
1.4924
4
1.4921
4
1.5440
4
1.4933
4
1.5096
5
CCSD(T)   1.8715
1
    1.6005
45
1.6528
15
1.6046
13
1.6479
13
1.5682
11
1.5418
6
1.5354
7
1.6345
21
1.5770
2
1.6626
29
1.6046
34
1.5484
8
1.6590
25
1.5529
13
1.5273
7
1.5774
5
1.5122
9
1.5089
4
1.5739
10
1.5195
10
1.5853
3
CCSD(T)=FULL         1.6500
27
          1.5249
6
1.6331
21
1.5742
2
1.6613
26
1.5804
19
1.5232
7
1.6709
18
1.5656
7
1.5611
5
1.5759
5
1.5155
10
1.5043
4
1.6040
6
1.5166
10
1.5828
3
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         1.9694
46
1.5634
48
2.0429
46
1.5612
48
1.9414
45
2.2149
47
density functional B1B95         1.8329
11
1.6559
11
1.8179
1
1.7123
1
1.8199
1
1.8186
1
B3LYP         1.8216
46
1.6396
45
1.8149
46
1.6345
48
1.7849
41
1.7952
43
wB97X-D         1.8250
13
1.6565
13
1.8183
13
1.6540
13
1.8224
13
1.8184
13
Moller Plesset perturbation MP2         1.7888
38
1.6095
48
1.7679
39
1.6065
48
1.7872
37
1.8086
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.