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

Comparison of levels of theory for O-S


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 1.4628
36
PM3 1.5012
35
PM6 1.4923
67
composite G2 1.4689
61
G3 1.4670
72
G3B3 1.5064
72
G4 1.4795
72
CBS-Q 1.4627
64

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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ
hartree fock HF 1.7064
72
1.5899
72
1.4718
72
1.6380
69
1.4661
70
1.4667
72
1.4733
45
1.4592
72
1.4593
72
1.4427
72
1.4307
28
1.3929
2
1.4775
69
1.4625
75
1.4807
72
1.4509
72
1.4280
21
1.4844
72
1.4452
65
1.4249
18
1.4231
3
1.4250
22
1.4225
3
1.4833
1
1.4609
5
1.4262
2
ROHF 1.6373
13
1.5943
18
1.4776
18
1.6401
18
1.4667
18
1.4666
18
1.4658
18
1.4590
18
1.4590
18
1.4187
13
    1.4668
2
  1.4806
18
1.4409
18
1.4195
15
1.4837
18
1.4238
15
1.4090
12
1.4600
1
1.4243
1
1.4244
1
1.4822
1
1.4253
1
 
density functional LSDA 1.6684
68
1.6057
49
1.5080
68
1.6535
68
1.5069
68
1.5073
68
1.5081
68
1.5008
68
1.5010
68
1.4842
68
1.4384
2
1.4384
2
1.5137
23
  1.5236
68
1.4916
65
1.4767
15
1.5247
64
1.4870
35
1.4651
14
1.4679
3
1.4724
7
1.4461
2
1.5018
1
1.4678
1
 
BLYP 1.7083
72
1.6520
69
1.5367
64
1.6942
69
1.5254
75
1.5364
72
1.5400
70
1.5283
64
1.5310
72
1.5110
72
1.4610
2
1.4610
2
1.5472
23
  1.5539
72
1.5206
72
  1.5496
37
1.5332
15
  1.4886
3
1.5003
7
1.4665
2
1.5259
1
1.4905
1
 
B1B95 1.6569
68
1.5308
4
1.4978
68
1.6464
68
1.4949
67
1.4954
68
1.4961
68
1.4889
68
1.4890
68
1.4747
67
1.4265
2
1.4265
2
1.5014
23
  1.5104
68
1.4806
68
1.4674
17
1.5112
63
1.4871
49
1.4634
17
1.4559
3
1.4615
11
1.4518
3
1.5035
2
1.4707
2
 
B3LYP 1.6805
72
1.6258
72
1.5107
72
1.6660
72
1.5090
69
1.5083
72
1.5105
70
1.5022
72
1.5077
46
1.4849
72
1.4712
27
1.4367
2
1.5201
69
1.4918
75
1.5251
72
1.4933
72
1.4788
18
1.5272
53
1.4979
68
1.4752
18
1.4662
3
1.4638
22
1.4602
3
1.5031
1
1.5009
5
1.4746
2
B3LYPultrafine 1.6185
2
1.6337
15
1.4685
2
1.6113
2
1.5091
71
1.5187
15
1.5083
30
1.5123
15
1.4569
2
1.4425
2
1.4367
2
1.4367
2
1.5241
16
  1.5353
21
1.4860
43
  1.5383
21
1.4847
65
    1.4345
3
1.4457
2
1.5032
1
1.4681
1
 
B3PW91 1.6727
43
1.6191
72
1.5051
72
1.6579
72
1.5026
72
1.5025
72
1.5011
64
1.4960
72
1.5013
46
1.4814
72
1.4333
2
1.4333
2
1.5104
23
  1.5183
72
1.4884
72
  1.5150
37
1.4681
18
  1.4621
3
1.4739
8
1.4426
2
1.4976
1
1.4640
1
 
mPW1PW91 1.6641
46
1.6111
72
1.5075
46
1.6487
72
1.4983
72
1.4981
72
1.4991
72
1.4917
72
1.4919
72
1.4772
72
1.4287
2
1.4287
2
1.5049
23
  1.5133
72
1.4844
53
  1.5176
50
1.4817
19
  1.4576
3
1.4281
3
1.4389
2
1.4934
1
1.4603
1
 
M06-2X 1.6467
26
1.6010
26
1.4976
74
1.6346
26
1.5005
69
1.5002
26
1.5010
26
1.4943
26
1.4944
26
1.4789
29
1.4233
2
1.4233
2
1.4983
23
  1.5138
26
1.4850
29
  1.5172
26
1.4742
22
    1.4655
7
1.4370
2
1.4876
1
1.4588
1
 
PBEPBE 1.6982
46
1.6443
72
1.5348
46
1.6887
46
1.5255
72
1.5255
72
1.5266
72
1.5194
72
1.5197
72
1.5028
72
1.4876
27
1.4552
2
1.5352
23
1.5018
75
1.5445
69
1.5107
72
1.4977
16
1.5557
26
1.5024
27
1.4871
14
1.4821
3
1.4519
5
1.4612
2
1.5172
1
1.4836
1
1.4943
2
PBEPBEultrafine 1.6360
2
1.6558
15
1.4889
2
1.6338
2
1.5223
47
1.5367
15
1.5382
15
1.5309
15
1.4765
2
1.4619
2
1.4551
2
1.4551
2
1.5423
16
  1.5536
21
1.5219
21
  1.5568
21
1.5183
17
    1.4494
3
1.4612
2
1.5173
1
1.4836
1
 
PBE1PBE 1.6683
21
1.5354
4
1.5083
21
1.6551
21
1.4980
64
1.5075
21
1.5079
21
1.5005
21
1.5007
21
1.4873
21
1.4292
2
1.4292
2
1.5122
21
  1.5227
21
1.4935
21
  1.5259
21
1.4899
17
    1.4682
7
1.4396
2
1.4938
1
1.4608
1
 
HSEh1PBE 1.6606
26
1.6092
65
1.5079
26
1.6467
26
1.5060
65
1.5066
26
1.5068
65
1.5004
26
1.5005
26
1.4875
26
1.4298
2
1.4298
2
1.5062
23
  1.5214
26
1.4928
65
  1.5245
26
1.4828
19
    1.4688
7
1.4400
2
1.4947
1
1.4613
1
 
TPSSh 1.6819
10
1.6469
14
1.5330
14
1.6840
14
1.5060
68
1.5294
14
1.5066
68
1.5231
14
1.5009
10
1.4909
69
    1.5338
14
  1.5457
14
1.4955
68
1.4741
1
1.5483
14
1.5143
14
1.4742
1
  1.4438
2
1.4711
1
1.5060
1
1.4718
1
 
wB97X-D 1.6614
10
1.6021
10
1.5021
75
1.6426
10
1.5004
75
1.4900
10
1.5007
75
1.4826
10
1.4959
75
1.4707
10
    1.5040
75
  1.5027
75
1.4907
75
1.4586
1
1.5080
10
1.4909
75
1.4586
1
  1.4307
2
1.4560
1
1.4897
1
1.4565
1
 
B97D3 1.7069
9
1.5925
74
1.5296
9
1.6914
9
1.5209
74
1.5266
9
1.5215
74
1.5192
9
1.5162
74
1.5024
9
1.4982
75
  1.5312
9
  1.5442
9
1.5100
74
1.4803
1
1.5462
9
1.5118
74
1.4804
1
  1.4764
1
1.4772
1
1.5137
1
1.4779
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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ
Moller Plesset perturbation MP2 1.6701
46
1.6199
72
1.5060
69
1.6592
72
1.5082
73
1.5074
72
1.5087
72
1.4987
72
1.4950
72
1.4811
59
1.4460
2
1.4460
2
1.5167
69
1.4897
75
1.5205
72
1.4977
62
1.4800
12
1.5316
53
1.4979
49
1.4759
9
1.4760
3
1.4643
22
1.4567
3
1.4947
4
1.4813
8
1.4954
2
MP2=FULL 1.6679
48
1.6218
53
1.5145
48
1.6606
48
1.5093
72
1.5036
64
1.5073
64
1.4940
72
1.4990
46
1.4807
50
1.4438
2
1.4438
2
1.5152
27
  1.5195
53
1.4968
59
1.4839
10
1.5277
32
1.4830
36
1.4786
10
1.4751
3
1.4633
21
1.4528
3
1.4943
4
1.4788
8
1.4950
2
ROMP2 1.6775
13
  1.5289
18
1.6656
13
1.5116
15
1.5116
15
1.5204
18
1.4995
15
1.5038
18
1.4901
18
    1.5053
2
  1.5294
18
1.4944
15
1.4842
10
1.5364
15
1.4995
11
1.4809
10
1.5408
1
1.4697
1
1.4751
1
1.4632
1
1.4696
1
 
MP3 1.6259
2
1.5669
2
1.4497
2
1.5970
2
1.4929
71
1.4470
2
1.4946
68
1.4330
2
1.4330
2
1.4252
2
1.4182
2
1.4182
2
1.5016
16
  1.5147
16
1.4823
16
  1.4699
2
1.4330
2
    1.4596
7
1.4310
2
1.4746
1
1.4494
1
 
MP3=FULL   1.6123
10
1.4887
10
1.6607
10
1.4930
68
1.4865
10
1.4938
68
1.4731
10
1.4734
10
1.4613
10
    1.5084
14
  1.5211
14
1.4863
14
  1.5062
10
1.4499
5
    1.4217
2
1.4467
1
1.4744
1
1.4473
1
 
MP4 1.6286
2
1.6486
39
1.5137
2
1.6628
2
1.5178
45
1.4930
2
1.4979
2
1.4944
3
1.5132
38
1.4622
2
1.4568
2
1.4568
2
1.5321
15
  1.5416
15
1.4974
32
  1.5533
15
1.4830
7
  1.4935
3
1.4584
4
1.4489
2
1.4790
1
1.4996
5
 
MP4=FULL 1.6284
2
1.6402
15
1.5129
2
1.6625
2
1.5242
15
1.4911
2
1.4958
2
1.4811
2
1.5145
15
1.4586
2
1.4546
2
1.4546
2
1.5022
2
  1.5401
15
1.5106
14
  1.5505
15
1.4784
7
    1.4337
3
1.4451
2
1.4786
1
1.4968
5
 
B2PLYP 1.6970
18
1.6420
18
1.5290
18
1.6888
18
1.5122
58
1.5283
18
1.5310
18
1.5202
18
1.5206
18
1.4868
25
    1.5341
18
  1.5446
18
1.4962
67
  1.5508
18
1.4897
21
    1.4403
2
1.4681
1
1.5000
1
1.4675
1
 
B2PLYP=FULL 1.7023
17
1.6420
17
1.5279
17
1.6903
17
1.5285
17
1.5280
17
1.5309
17
1.5202
17
1.5207
17
1.5042
17
    1.5345
17
  1.5448
17
1.5117
17
  1.5509
17
1.5112
13
    1.4393
2
1.4669
1
1.4999
1
1.4669
1
 
B2PLYP=FULLultrafine 1.6763
10
1.6243
10
1.5073
10
1.6691
10
1.4955
38
1.5050
10
1.5064
10
1.4961
10
1.4963
10
1.4813
10
    1.5097
10
  1.5210
10
1.4881
10
  1.5260
10
1.4894
10
    1.4393
2
1.4669
1
1.5000
1
1.4669
1
 
Configuration interaction CID 1.5820
3
1.6062
48
1.4943
48
1.6475
48
1.4796
64
1.4401
2
1.4417
2
1.4717
47
1.4276
2
1.4169
2
1.4104
2
1.4104
2
1.4430
2
  1.4534
2
1.4227
2
  1.4610
2
1.4242
2
    1.4103
3
1.4220
2
1.4710
1
1.4410
1
 
CISD 1.5957
3
1.6144
45
1.4944
48
1.6537
48
1.4815
64
  1.4439
2
1.4738
47
1.4299
2
1.4185
2
1.4120
2
1.4120
2
1.4453
2
  1.4560
2
1.4244
2
  1.4631
2
1.4258
2
    1.4117
3
1.4238
2
1.4767
1
1.4436
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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.6412
3
1.6284
57
1.5127
45
1.6939
39
1.5007
56
1.5081
43
1.5081
46
1.4893
50
1.4870
60
1.4769
47
1.4295
2
1.4295
2
1.5107
27
  1.5205
46
1.4804
49
  1.5284
23
1.4813
21
  1.4635
3
1.4644
11
1.4431
2
1.5068
1
1.4638
1
 
QCISD(T) 1.6684
2
1.6286
2
1.4832
2
1.6645
2
1.5145
43
1.4725
2
1.4752
2
1.4691
10
1.4597
2
1.4470
2
1.4405
2
1.4405
2
1.5150
23
  1.5262
40
1.4950
37
  1.5373
33
1.4823
19
    1.4537
4
1.4505
2
1.5090
1
1.4708
1
 
QCISD(T)=FULL         1.5200
9
  1.5219
9
              1.5346
9
1.5132
7
1.4690
1
1.5553
8
1.4836
3
1.4689
1
  1.4384
2
1.4685
1
1.5087
1
1.4683
1
 
QCISD(TQ) 1.6797
2
1.6095
2
1.4734
2
1.6430
2
1.4671
2
1.4671
2
1.4696
2
1.4541
2
1.4541
2
1.4429
2
1.4362
2
1.4362
2
1.4722
2
  1.4835
2
1.4497
2
  1.4937
2
1.4525
2
             
Coupled Cluster CCD 1.6136
4
1.6188
47
1.4984
44
1.6559
44
1.5007
67
1.4972
48
1.4978
45
1.4794
41
1.4844
48
1.4696
46
1.4224
2
1.4224
2
1.5020
27
  1.5044
41
1.4710
39
  1.5170
42
1.4722
34
  1.4560
3
1.4551
10
1.4468
3
1.4742
1
1.4832
5
 
CCSD 1.6392
2
1.5909
2
1.4628
2
1.6264
2
1.4933
47
1.4570
2
1.4594
2
1.4629
3
1.4439
2
1.4726
21
1.4264
2
1.4264
2
1.5142
25
  1.5166
23
1.4792
26
1.4703
2
1.5325
21
1.4668
16
1.4707
2
  1.4686
8
1.4407
2
1.5027
1
1.4614
1
 
CCSD=FULL 1.6389
2
1.5906
2
1.4622
2
1.6260
2
1.4967
26
1.4557
2
1.4580
2
1.4431
2
1.4431
2
1.4692
21
1.4241
2
1.4241
2
1.5107
21
  1.5227
21
1.4759
26
1.4680
2
1.5300
21
1.4627
16
1.4678
2
  1.4617
7
1.4363
2
1.5017
1
1.4587
1
 
CCSD(T) 1.6936
2
1.6207
2
1.4791
2
1.6555
2
1.5055
45
1.4842
10
1.4852
7
1.4675
10
1.4700
7
1.4581
7
1.4554
3
1.4386
2
1.5132
23
  1.5262
43
1.4890
41
1.4872
3
1.5371
37
1.4783
16
1.4876
3
1.4582
2
1.4542
7
1.4633
3
1.5009
4
1.4815
8
 
CCSD(T)=FULL 1.6932
2
1.6200
2
1.4786
2
1.6551
2
1.5252
35
1.4688
2
1.4714
2
1.4566
2
1.4566
2
1.4421
2
1.4365
2
1.4365
2
1.5124
23
  1.5223
22
1.4869
17
1.4850
3
1.5319
22
1.4678
7
1.4847
3
1.4758
3
1.4506
7
1.4768
2
1.5001
4
1.4789
8
 
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) 6-311+G(3df,2pd) 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 Sadlej_pVTZ

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       1.4262
2
1.6656
68
1.4790
71
1.6605
71
1.4784
71
1.6301
71
1.6216
71
density functional LSDA         1.6385
2
1.4915
2
1.6319
2
1.4902
2
1.6188
2
1.5959
2
BLYP         1.6594
2
1.5012
2
1.6525
2
1.5005
2
1.6446
2
1.6293
2
B1B95         1.6654
29
1.5007
28
1.6312
3
1.4812
3
1.6242
3
1.6079
3
B3LYP       1.4746
2
1.6871
68
1.5216
71
1.6780
71
1.5210
70
1.6586
71
1.6485
69
B3LYPultrafine         1.6269
2
1.4760
2
1.6199
2
1.4756
2
1.6104
2
1.5942
2
B3PW91         1.6211
2
1.4734
2
1.6141
2
1.4726
2
1.6056
2
1.5881
2
mPW1PW91         1.6140
2
1.4679
2
1.6071
2
1.4672
2
1.5988
2
1.5813
2
M06-2X         1.5910
2
1.4497
2
1.5849
2
1.4491
2
1.5843
2
1.5668
2
PBEPBE       1.4943
2
1.6493
2
1.4964
2
1.6422
2
1.4953
2
1.6361
2
1.6182
2
PBEPBEultrafine         1.6493
2
1.4964
2
1.6422
2
1.4953
2
1.6361
2
1.6182
2
PBE1PBE         1.6136
2
1.4683
2
1.6067
2
1.4676
2
1.5993
2
1.5814
2
HSEh1PBE         1.6158
2
1.4697
2
1.6088
2
1.4690
2
1.6013
2
1.5830
2
wB97X-D         1.6692
10
1.5034
10
1.6619
10
1.5022
10
1.6364
10
1.6227
10
Moller Plesset perturbation MP2       1.4954
2
1.6800
69
1.5229
71
1.6710
72
1.5222
72
1.6565
69
1.6441
69
MP2=FULL       1.4950
2
1.6475
2
1.4940
2
1.6412
2
1.4932
2
1.6358
2
1.6220
2
MP3         1.6193
2
1.4624
2
1.6070
2
1.4602
2
1.5981
2
1.5786
2
MP4         1.6732
2
1.5071
2
1.6702
2
1.5079
2
1.6634
2
1.6499
2
MP4=FULL         1.6732
2
1.5071
2
1.6702
2
1.5079
2
1.6633
2
1.6503
2
Configuration interaction CID         1.6086
2
1.4541
2
1.5986
2
1.4523
2
1.5907
2
1.5732
2
CISD         1.6167
2
1.4562
2
1.6059
2
1.4543
2
1.5977
2
1.5797
2
Quadratic configuration interaction QCISD         1.6682
2
1.4767
2
1.6565
2
1.4751
2
1.6454
2
1.6244
2
QCISD(T)         1.6856
2
1.4877
2
1.6734
2
1.4865
2
1.6620
2
1.6414
2
QCISD(TQ)         1.6641
2
1.4827
2
1.6525
2
1.4810
2
1.6430
2
1.6227
2
Coupled Cluster CCD         1.6236
2
1.4671
2
1.6146
2
1.4656
2
1.6062
2
1.5884
2
CCSD         1.6479
2
1.4723
2
1.6373
2
1.4706
2
1.6275
2
1.6079
2
CCSD=FULL         1.6479
2
1.4723
2
1.6373
2
1.4706
2
1.6274
2
1.6081
2
CCSD(T)         1.6762
2
1.4854
2
1.6651
2
1.4841
2
1.6552
2
1.6343
2
CCSD(T)=FULL         1.6762
2
1.4854
2
1.6651
2
1.4841
2
1.6552
2
1.6349
2
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.