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Comparison of levels of theory for Si-H


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 1.4546
36
PM3 1.4925
36
PM6 1.4949
57
composite G2 1.4813
52
G3 1.4813
52
G3B3 1.4989
57
G3MP2 1.4714
11
G4 1.4973
57
CBS-Q 1.4812
52

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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 1.4350
49
1.4940
52
1.4803
52
1.5007
52
1.4837
56
1.4825
52
1.4808
48
1.4810
52
1.4832
52
1.4821
52
1.4747
31
1.4898
57
1.4860
57
1.4932
52
1.4852
52
1.4842
43
1.4924
52
1.4843
52
1.4837
43
1.4748
39
1.4783
14
1.4939
5
1.4771
10
1.4765
3
ROHF 1.4610
10
1.5152
19
1.4955
19
1.5232
19
1.4979
19
1.4984
19
1.4960
19
1.4975
19
1.4994
19
1.4991
10
1.4557
3
1.4912
12
1.4555
3
1.5108
19
1.5017
19
1.4969
19
1.5080
19
1.4992
19
1.4958
19
1.4843
7
1.4843
7
  1.4768
3
1.4767
3
density functional LSDA 1.4657
52
1.5190
46
1.5069
52
1.5264
52
1.5084
52
1.5075
52
1.5068
52
1.5056
52
1.5057
52
1.5043
52
1.4842
3
1.5061
25
1.4838
3
1.5180
52
1.5044
52
1.5257
12
1.5148
52
1.5097
34
1.5244
12
1.4966
14
1.4966
14
  1.4915
7
1.4929
3
BLYP 1.4736
49
1.5190
52
1.5047
52
1.5259
52
1.5086
57
1.5057
52
1.5049
52
1.5037
52
1.5035
52
1.5022
52
1.4764
3
1.5033
25
1.4760
3
1.5164
52
1.5022
52
  1.5051
32
1.4925
17
  1.4943
14
1.4942
14
  1.4896
7
1.4916
3
B1B95 1.4578
52
  1.4928
52
1.5108
52
1.4937
52
1.4937
52
1.4926
52
1.4920
52
1.4922
52
1.4909
52
  1.4916
25
1.4656
3
1.5034
52
1.4916
52
1.5127
12
1.5021
49
1.4917
44
1.5113
12
1.4822
16
1.4841
14
  1.4802
7
1.4814
3
B3LYP 1.4603
52
1.5083
52
1.4945
52
1.5149
52
1.4941
50
1.4955
52
1.4945
52
1.4935
52
1.4988
36
1.4964
57
1.4823
28
1.5010
57
1.4931
57
1.5060
52
1.4932
52
1.4919
43
1.5029
52
1.4926
53
1.4914
43
1.4818
39
1.4856
14
1.5038
5
1.4843
10
1.4831
3
B3LYPultrafine   1.4977
17
    1.4968
52
1.4863
17
1.4904
19
1.4839
17
  1.4704
3
1.4673
3
1.4906
24
1.4670
3
1.5029
25
1.4871
38
  1.5005
25
1.4924
52
  1.4897
9
1.4897
9
  1.4816
7
1.4831
3
B3PW91 1.4664
36
1.5102
52
1.4968
52
1.5154
52
1.4977
52
1.4970
52
1.4960
52
1.4964
52
1.5011
36
1.4949
52
1.4710
3
1.4966
25
1.4707
3
1.5072
52
1.4962
52
  1.4983
35
1.4862
23
  1.4887
14
1.4887
14
  1.4826
9
1.4858
3
mPW1PW91 1.4618
39
1.5078
52
1.4985
36
1.5130
52
1.4954
52
1.4948
52
1.4937
52
1.4944
52
1.4946
52
1.4930
52
1.4694
3
1.4948
25
1.4692
3
1.5050
52
1.4945
52
  1.4976
41
1.4912
25
  1.4872
14
1.4872
14
  1.4834
7
1.4843
3
M06-2X 1.4502
25
1.4947
25
1.4865
57
1.5042
25
1.4781
57
1.4861
25
1.4854
25
1.4829
25
1.4840
25
1.4815
34
1.4622
3
1.4868
25
1.4618
3
1.4951
25
1.4806
34
  1.4937
25
1.4803
34
  1.4775
16
1.4793
14
  1.4735
9
1.4762
3
PBEPBE 1.4788
36
1.5224
52
1.5131
36
1.5348
36
1.5103
52
1.5091
52
1.5082
52
1.5083
52
1.5078
52
1.5065
52
1.4967
28
1.5080
25
1.5052
57
1.5201
51
1.5075
52
1.5290
12
1.5141
27
1.5011
43
1.5274
12
1.5005
17
1.4995
14
  1.4931
9
1.4962
3
PBEPBEultrafine   1.5117
17
    1.5042
43
1.5000
17
1.4995
17
1.4986
17
  1.4854
3
1.4829
3
1.5047
24
1.4827
3
1.5165
25
1.5045
25
  1.5142
25
1.5041
25
  1.5035
9
1.5035
9
  1.4949
7
1.4962
3
PBE1PBE 1.4593
25
  1.4935
25
1.5129
25
1.4978
53
1.4947
25
1.4936
25
1.4936
25
1.4941
25
1.4927
25
1.4720
3
1.4973
25
1.4719
3
1.5045
25
1.4941
25
  1.5031
25
1.4938
25
  1.4898
14
1.4898
14
  1.4859
7
1.4867
3
HSEh1PBE 1.4597
25
1.4983
57
1.4935
25
1.5133
25
1.4858
57
1.4944
25
1.4862
57
1.4934
25
1.4939
25
1.4925
25
1.4714
3
1.4971
25
1.4713
3
1.5047
25
1.4817
53
  1.5031
25
1.4934
25
  1.4893
14
1.4893
14
  1.4853
7
1.4862
3
TPSSh 1.4562
9
1.4984
24
1.4850
24
1.5035
24
1.4951
57
1.4858
24
1.4937
57
1.4866
24
1.4784
9
1.4937
57
1.4675
3
1.4900
24
1.4673
3
1.4963
24
1.4954
57
1.4752
6
1.4955
24
1.4868
24
1.4751
6
1.4857
14
1.4857
14
  1.4820
7
1.4838
3
wB97X-D 1.4495
13
1.4885
13
1.4958
57
1.4934
13
1.4960
57
1.4794
13
1.4949
57
1.4773
13
1.4952
57
1.4781
13
1.4652
3
1.4981
57
1.4648
3
1.4968
57
1.4950
57
1.4759
10
1.4886
13
1.4946
57
1.4759
10
1.4789
4
1.4389
4
  1.4799
4
 
B97D3 1.4640
6
1.5172
57
1.4836
6
1.4983
6
1.5062
57
1.4829
6
1.5033
57
1.4824
6
1.5044
57
1.4811
6
1.4995
57
1.4851
6
1.4746
3
1.4930
6
1.5032
57
1.4737
3
1.4914
6
1.5006
53
1.4734
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.4541
36
1.5071
52
1.4878
52
1.5156
52
1.4950
57
1.4814
52
1.4801
52
1.4911
57
1.4820
52
1.4831
49
1.4596
3
1.4903
57
1.4863
57
1.4956
52
1.4858
52
1.4890
22
1.4969
51
1.4863
50
1.4825
19
1.4757
39
1.4796
14
1.4949
5
1.4772
10
1.4758
3
MP2=FULL 1.4538
36
1.5072
52
1.4909
36
1.5213
36
1.4913
52
1.4804
52
1.4790
52
1.4873
52
1.4851
36
1.4812
43
1.4572
3
1.4820
25
1.4557
3
1.4951
52
1.4828
46
1.4767
22
1.4896
27
1.4889
45
1.4683
19
1.4710
39
1.4747
14
1.4946
5
1.4736
10
1.4717
3
ROMP2 1.4663
19
1.4742
2
1.4975
19
1.5312
19
1.5019
19
1.4918
19
1.4899
19
1.4988
19
1.4932
19
1.4923
19
1.4596
3
1.4853
10
1.4581
3
1.5077
19
1.4971
19
1.4993
10
1.5075
19
1.5024
10
1.4989
10
1.4734
8
1.4741
8
  1.4756
3
1.4761
3
MP3         1.4953
52
  1.4855
57
      1.4621
3
1.4807
24
1.4606
3
1.4906
24
1.4815
24
        1.4811
14
1.4816
14
  1.4771
7
1.4781
3
MP3=FULL   1.4971
13
1.4785
13
1.5058
13
1.4982
57
1.4681
13
1.4861
57
1.4778
13
1.4686
13
1.4698
13
1.4596
3
1.4795
24
1.4581
3
1.4901
24
1.4782
24
  1.4826
13
1.4718
13
  1.4767
14
1.4771
14
  1.4737
7
1.4747
3
MP4   1.5240
33
    1.4993
49
    1.4911
25
1.4910
31
  1.4643
3
1.4875
22
1.4628
3
1.4976
22
1.4888
22
  1.4998
22
1.4907
19
  1.4861
11
1.4866
11
  1.4792
7
1.4803
3
MP4=FULL   1.5132
25
    1.4949
25
      1.4807
25
  1.4619
3
  1.4604
3
1.4955
25
1.4840
25
  1.4948
25
1.4835
25
  1.4820
11
1.4823
11
  1.4761
7
1.4768
3
B2PLYP 1.4481
20
1.4934
20
1.4796
20
1.5005
20
1.4803
55
1.4785
20
1.4778
20
1.4785
20
1.4778
20
1.4774
29
1.4625
3
1.4813
20
1.4619
3
1.4898
20
1.4898
52
  1.4893
20
1.4783
29
  1.4737
12
1.4754
10
  1.4751
9
1.4787
3
B2PLYP=FULL 1.4481
20
1.4940
20
1.4795
20
1.5005
20
1.4820
20
1.4782
20
1.4775
20
1.4785
20
1.4775
20
1.4771
20
1.4619
3
1.4809
20
1.4611
3
1.4897
20
1.4778
20
  1.4883
20
1.4778
20
  1.4740
10
1.4742
10
  1.4765
7
1.4776
3
B2PLYP=FULLultrafine 1.4477
13
1.4896
13
1.4763
13
1.4966
13
1.4831
31
1.4750
13
1.4743
13
1.4750
13
1.4743
13
1.4742
13
1.4619
3
1.4776
13
1.4611
3
1.4865
13
1.4746
13
  1.4852
13
1.4746
13
        1.4757
4
 
Configuration interaction CID   1.5191
36
1.4948
36
1.5283
36
1.4943
52
    1.4914
51
    1.4618
3
  1.4604
3
1.4728
3
1.4849
13
        1.4795
14
1.4798
14
  1.4767
7
1.4779
3
CISD   1.5201
36
1.4955
36
1.5292
36
1.4948
52
    1.4965
36
    1.4623
3
  1.4608
3
1.4735
3
1.4855
13
        1.4799
14
1.4802
14
  1.4771
7
1.4783
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD 1.4491
2
1.5179
52
1.5065
36
1.5336
36
1.4997
52
1.4888
36
1.4841
48
1.4959
52
1.4856
50
1.4877
41
1.4644
3
1.4865
25
1.4629
3
1.5002
51
1.4928
41
  1.4981
25
1.4850
34
  1.4841
17
1.4841
14
  1.4768
9
1.4806
3
QCISD(T)   1.5087
2
    1.5010
49
1.4878
12
1.4869
12
1.4899
36
    1.4657
3
1.4877
25
1.4641
3
1.5079
32
1.4982
32
  1.5090
32
1.4977
32
  1.4851
14
1.4855
14
  1.4804
7
1.4817
3
QCISD(T)=FULL         1.4906
17
  1.4746
17
      1.4634
3
  1.4618
3
1.4906
17
1.4790
17
1.4707
12
1.4900
17
1.4789
17
1.4688
12
1.4759
7
1.4770
7
  1.4774
7
1.4785
3
QCISD(TQ)         1.4938
12
  1.4784
12
      1.4659
3
  1.4644
3
1.4946
12
1.4855
12
1.4825
12
1.4971
12
1.4860
12
1.4841
8
         
QCISD(TQ)=FULL         1.4936
12
  1.4775
12
      1.4637
3
  1.4620
3
1.4940
12
1.4823
12
1.4673
11
1.4938
12
1.4821
12
1.4937
1
1.4775
3
       
Coupled Cluster CCD 1.4489
2
1.5228
36
1.4980
36
1.5323
36
1.4990
52
1.4878
36
1.4862
36
1.4955
51
1.4896
34
1.4895
34
1.4637
3
1.4855
25
1.4623
3
1.4992
51
1.4954
34
  1.5064
32
1.4864
27
  1.4830
14
1.4834
14
1.4977
5
1.4843
8
1.4799
3
CCSD   1.5079
2
    1.4995
52
1.4868
12
1.4858
12
1.4914
27
  1.4765
26
1.4643
3
1.4864
25
1.4629
3
1.4964
25
1.4848
34
1.4891
17
1.4981
25
1.4849
34
1.4893
17
1.4815
16
1.4840
14
  1.4767
9
1.4805
3
CCSD=FULL         1.4937
34
        1.4740
26
1.4618
3
1.4852
25
1.4603
3
1.4957
25
1.4811
34
1.4773
17
1.4947
25
1.4814
31
1.4751
17
1.4770
16
1.4794
14
  1.4732
9
1.4768
3
CCSD(T)   1.5087
2
    1.4980
48
1.4791
36
1.4796
18
1.4898
36
1.4669
6
1.4693
6
1.4808
4
1.4877
25
1.4641
3
1.5064
34
1.4952
40
1.4906
17
1.5076
34
1.4930
32
1.4909
17
1.4828
18
1.4855
14
1.4996
5
1.4860
8
1.4816
3
CCSD(T)=FULL         1.5019
28
          1.4634
3
1.4866
25
1.4618
3
1.4971
25
1.4852
25
1.4786
17
1.4962
25
1.4860
22
1.4764
17
1.4808
14
1.4838
11
1.4994
5
1.4831
8
1.4785
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(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         1.5091
52
1.4959
49
1.5050
52
1.4969
49
1.4812
52
1.4906
52
density functional B1B95         1.5160
27
1.5037
30
1.5152
2
1.5062
2
1.4924
2
1.4974
2
B3LYP         1.5219
52
1.5083
49
1.5221
52
1.5103
49
1.4954
52
1.5041
52
wB97X-D         1.5067
13
1.4965
10
1.5057
13
1.4982
10
1.4809
13
1.4833
13
Moller Plesset perturbation MP2         1.5253
52
1.5062
49
1.5202
52
1.5055
49
1.4955
52
1.5030
52
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.