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

Comparison of levels of theory for S-N


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 1.5312
23
PM3 1.6573
23
PM6 1.6398
24
composite G2 1.6103
25
G3 1.6116
25
G3B3 1.6379
25
G3MP2 1.5569
1
G4 1.6232
23
CBS-Q 1.6108
25

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 1.6966
25
1.7145
25
1.6130
25
1.7220
25
1.6104
24
1.6093
25
1.6072
25
1.6071
25
1.6082
25
1.5981
25
1.6050
17
1.6187
23
1.5943
24
1.6207
25
1.6013
25
1.5588
13
1.6215
25
1.5975
25
1.5574
13
1.5608
7
1.5642
8
1.5940
6
1.5753
7
1.5507
7
1.5859
5
ROHF 1.6753
1
1.7420
3
1.6430
3
1.7329
3
1.6228
4
1.6119
3
1.6033
3
1.6114
3
1.6114
3
1.6383
1
  1.5623
2
  1.6200
3
1.5918
3
1.5814
3
1.6098
3
1.5858
3
1.5782
3
1.4985
2
1.5177
1
1.4602
1
1.5095
2
1.4903
2
1.4607
1
density functional LSDA 1.7185
22
1.6250
14
1.6201
22
1.7322
22
1.6121
22
1.6124
22
1.6043
21
1.6060
22
1.6066
22
1.5966
22
1.6052
13
1.6193
18
1.4412
1
1.6239
22
1.5986
22
1.5005
2
1.6209
22
1.5955
22
1.4330
1
1.5884
7
1.5828
7
1.5986
6
1.6041
7
1.5750
7
1.6083
5
BLYP 1.7630
25
1.7857
25
1.6723
25
1.7885
24
1.6642
25
1.6677
25
1.6635
25
1.6623
25
1.6635
25
1.6498
25
1.6673
16
1.6798
21
1.7008
4
1.6787
25
1.6529
25
  1.6940
19
1.6674
19
  1.6208
7
1.6149
7
1.6347
6
1.6367
7
1.6052
7
1.6448
5
B1B95 1.7155
25
1.6554
11
1.6261
25
1.7337
25
1.6221
25
1.6222
25
1.6188
25
1.6182
25
1.6184
25
1.6089
25
1.6256
16
1.6342
21
1.6583
4
1.6329
25
1.6117
25
1.5262
3
1.6319
25
1.6102
25
1.5181
3
1.5778
7
1.5692
8
1.5953
6
1.5916
7
1.5684
7
1.6005
5
B3LYP 1.7335
25
1.7502
25
1.6432
25
1.7553
25
1.6403
25
1.6400
25
1.6366
25
1.6353
25
1.6360
25
1.6242
25
1.6330
17
1.6423
23
1.6195
24
1.6511
25
1.6272
25
1.5784
13
1.6486
25
1.6249
25
1.5762
13
1.5934
7
1.5817
8
1.6098
6
1.6084
7
1.5812
7
1.6161
5
B3LYPultrafine   1.7675
19
    1.6403
25
1.6530
19
1.6518
19
1.6476
19
  1.6817
4
1.6410
16
1.6562
19
1.6765
4
1.6612
21
1.6372
21
  1.6607
21
1.6242
23
  1.5933
7
1.5939
6
1.6151
5
1.6084
7
1.5806
7
1.6160
5
B3PW91 1.7248
25
1.7420
25
1.6349
25
1.7436
25
1.6309
25
1.6307
25
1.6274
25
1.6264
25
1.6271
25
1.6173
25
1.6334
16
1.6430
21
1.6652
4
1.6418
25
1.6195
25
  1.6571
19
1.6334
19
  1.5867
7
1.5865
7
1.6027
6
1.6014
7
1.5762
7
1.6094
5
mPW1PW91 1.7159
25
1.7314
24
1.6303
25
1.7377
25
1.6257
25
1.6255
25
1.6224
25
1.6215
25
1.6222
25
1.6126
25
1.6288
16
1.6381
21
1.6607
4
1.6364
25
1.6149
25
  1.6464
23
1.6232
23
  1.5815
7
1.5825
7
1.5983
6
1.5959
7
1.5711
7
1.6042
5
M06-2X 1.7199
22
1.7404
22
1.6256
25
1.7428
22
1.6256
24
1.6344
22
1.6325
22
1.6316
22
1.6318
22
1.6217
22
1.6277
16
1.6348
21
1.6620
4
1.6452
22
1.6254
22
  1.6460
22
1.6244
22
  1.5745
7
1.5802
7
1.5965
6
1.5876
7
1.5662
7
1.5987
5
PBEPBE 1.7464
25
1.7678
25
1.6566
25
1.7607
17
1.6515
25
1.6516
25
1.6477
25
1.6470
25
1.6475
25
1.6362
25
1.6441
17
1.6628
21
1.6268
24
1.6622
25
1.6388
25
1.5479
3
1.6706
23
1.6469
23
1.5370
3
1.6085
7
1.6045
7
1.6221
6
1.6237
7
1.5959
7
1.6320
5
PBEPBEultrafine   1.7858
19
    1.6608
21
1.6650
19
1.6636
19
1.6596
19
  1.6869
4
1.6531
16
1.6676
19
1.6820
4
1.6720
21
1.6485
21
  1.6714
21
1.6473
21
  1.6085
7
1.6089
6
1.6310
5
1.6237
7
1.5957
7
1.6319
5
PBE1PBE 1.7318
21
1.6584
11
1.6355
21
1.7497
21
1.6253
23
1.6343
21
1.6323
21
1.6301
21
1.6304
21
1.6212
21
1.6286
16
1.6377
21
1.6601
4
1.6456
21
1.6244
21
  1.6465
21
1.6237
21
  1.5815
7
1.5827
7
1.5984
6
1.5958
7
1.5714
7
1.6042
5
HSEh1PBE 1.7333
22
1.7401
24
1.6405
22
1.7543
22
1.6295
24
1.6382
22
1.6263
24
1.6344
22
1.6347
22
1.6247
22
1.6292
16
1.6387
21
1.6611
4
1.6497
22
1.6176
24
  1.6497
22
1.6266
22
  1.5823
7
1.5831
7
1.5988
6
1.5967
7
1.5717
7
1.6048
5
TPSSh 1.7637
19
1.7750
19
1.6557
19
1.7794
19
1.6359
24
1.6534
19
1.6335
24
1.6488
19
1.6493
19
1.6259
25
1.6427
16
1.6569
19
1.6760
4
1.6658
19
1.6251
24
1.5851
7
1.6669
19
1.6418
19
1.5849
7
1.5960
7
1.5973
6
1.6181
5
1.6106
7
1.5840
7
1.6188
5
wB97X-D 1.7417
19
1.7416
19
1.6250
25
1.7466
19
1.6234
25
1.6358
19
1.6207
25
1.6313
19
1.6193
25
1.6232
19
1.6272
16
1.6253
25
1.6606
4
1.6299
25
1.6139
25
1.5695
7
1.6489
19
1.6129
25
1.5694
7
1.5782
7
1.5815
6
1.6011
5
1.5923
7
1.5686
7
1.6021
5
B97D3 1.7911
18
1.7590
25
1.6723
18
1.8078
18
1.6496
25
1.6732
18
1.6468
25
1.6671
18
1.6446
25
1.6561
18
1.6279
24
1.6761
18
1.6851
4
1.6856
18
1.6369
25
1.6086
6
1.6862
18
1.6354
25
1.6083
6
1.6072
7
1.6060
6
1.6287
5
1.6229
7
1.6072
6
1.6297
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
Moller Plesset perturbation MP2 1.7436
25
1.7915
25
1.6616
25
1.7966
25
1.6443
25
1.6409
25
1.6383
25
1.6362
25
1.6344
25
1.6271
25
1.6465
16
1.6447
23
1.6193
24
1.6579
25
1.6266
25
1.5798
12
1.6604
25
1.6291
25
1.5779
12
1.6134
7
1.5868
8
1.6235
6
1.6288
7
1.5875
7
1.6366
5
MP2=FULL 1.7433
25
1.7914
25
1.6599
25
1.8007
24
1.6374
25
1.6383
25
1.6357
25
1.6339
25
1.6330
25
1.6203
25
1.6424
16
1.6575
21
1.6647
4
1.6570
25
1.6214
25
1.5767
13
1.6700
23
1.6330
23
1.5744
13
1.6113
7
1.5817
8
1.6171
6
1.6274
7
1.5841
7
1.6328
5
ROMP2 1.6525
3
  1.6319
3
1.7297
3
1.5892
3
1.5887
3
1.5689
3
1.5855
3
1.5854
3
1.5662
3
  1.5419
2
  1.5999
3
1.5609
3
  1.5778
3
    1.5366
2
1.5598
1
1.4780
1
1.5489
2
1.5201
2
1.4780
1
MP3         1.6249
17
  1.6219
24
      1.6282
16
1.6436
19
1.6693
4
1.6560
19
1.6293
19
        1.5883
7
1.5844
6
1.6040
6
1.6008
7
1.5720
7
1.6063
5
MP3=FULL   1.7679
18
1.6495
18
1.7782
18
1.6206
24
1.6374
19
1.6187
24
1.6301
19
1.6305
19
1.6213
19
1.6248
16
1.6428
19
1.6666
4
1.6542
19
1.6247
19
  1.6583
19
1.6240
19
  1.5866
7
1.5798
6
1.6012
5
1.5997
7
1.5694
7
1.6034
5
MP4   1.9666
13
    1.6099
13
    1.4530
1
1.6101
13
  1.6266
5
1.6252
9
1.4493
1
1.6387
9
1.6057
12
  1.6408
9
1.6093
9
  1.6234
7
1.6139
7
1.6345
6
1.6402
7
1.6063
7
1.6463
5
MP4=FULL   2.0233
9
    1.6174
9
      1.6125
9
  1.6229
5
  1.4474
1
1.6366
9
1.6058
9
  1.6376
9
1.6033
9
  1.6210
7
1.6084
7
1.6279
6
1.6388
7
1.6036
7
1.6433
5
B2PLYP 1.7638
19
1.7852
19
1.6596
19
1.7941
19
1.6364
23
1.6555
19
1.6547
19
1.6491
19
1.6495
19
1.6400
19
1.6445
16
1.6599
19
1.6752
4
1.6696
19
1.6315
21
  1.6721
19
1.6474
11
  1.5997
7
1.6014
6
1.6220
5
1.6151
7
1.5861
7
1.6225
5
B2PLYP=FULL 1.7636
19
1.7852
19
1.6594
19
1.7940
19
1.6541
19
1.6546
19
1.6530
19
1.6487
19
1.6491
19
1.6427
11
1.6434
16
1.6596
19
1.6743
4
1.6689
19
1.6424
19
  1.6712
19
1.6456
11
  1.5992
7
1.5999
6
1.6201
5
1.6148
7
1.5854
7
1.6215
5
B2PLYP=FULLultrafine 1.7636
19
1.7851
19
1.6593
19
1.7940
19
1.6549
19
1.6546
19
1.6539
19
1.6487
19
1.6491
19
1.6379
19
1.6434
16
1.6596
19
1.6743
4
1.6689
19
1.6424
19
  1.6711
19
1.6422
19
  1.5991
7
1.5999
6
1.6201
5
1.6147
7
1.5853
7
1.6215
5
Configuration interaction CID   1.7347
25
1.6301
24
1.7439
24
1.6157
25
    1.6088
25
    1.6132
16
  1.6593
4
1.6959
4
1.6674
4
        1.5748
7
1.5731
7
1.5921
6
1.5871
7
1.5582
7
1.5910
5
CISD   1.7429
24
1.6329
24
1.7492
24
1.6181
25
    1.6119
25
    1.6141
16
  1.6611
4
1.6985
4
1.6692
4
        1.5763
7
1.5744
7
1.5928
6
1.5889
7
1.5593
7
1.5917
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   1.7745
25
1.6517
25
1.7860
25
1.6394
25
1.6386
25
1.6361
25
1.6306
25
1.6311
25
1.6236
25
1.6355
16
1.6516
21
1.6764
4
1.6540
25
1.6256
25
  1.6675
23
1.6339
23
  1.5972
7
1.5938
7
1.6103
6
1.6119
7
1.5792
7
1.6118
5
QCISD(T)         1.6165
14
    1.6125
8
    1.6120
5
1.6266
10
1.4527
1
1.6331
14
1.6042
14
  1.6271
12
1.5875
11
  1.6100
7
1.6041
7
1.6215
6
1.6252
7
1.5915
7
1.6271
5
QCISD(T)=FULL         1.6191
8
  1.6174
8
      1.6084
5
  1.4508
1
1.6373
8
1.5959
7
1.5863
7
1.6405
8
1.5949
7
1.5860
7
1.6078
7
1.6007
6
1.6205
5
1.6238
7
1.5891
7
1.6237
5
QCISD(TQ)         1.4966
2
  1.4953
2
      1.4492
1
  1.4510
1
1.5085
2
1.4860
2
1.5016
1
1.5109
2
1.5119
1
1.5018
1
           
QCISD(TQ)=FULL         1.4952
2
  1.4939
2
            1.5074
2
1.5084
1
1.4994
1
1.5091
2
1.5061
1
             
Coupled Cluster CCD   1.7530
25
1.6451
24
1.7643
24
1.6296
25
1.6293
25
1.6268
25
1.6204
25
1.6222
25
1.6154
25
1.6495
8
1.6433
21
1.6700
4
1.6431
17
1.6172
25
  1.6471
25
1.6159
25
  1.5906
7
1.5762
8
1.6068
6
1.6036
7
1.5693
7
1.6084
5
CCSD         1.6360
25
1.7733
3
1.7740
3
1.7007
4
1.7666
3
1.6319
19
1.6534
8
1.6486
21
1.6748
4
1.6610
23
1.6321
23
1.5795
9
1.6649
21
1.6300
20
1.5331
5
1.5944
7
1.5921
7
1.6086
6
1.6087
7
1.5769
7
1.6099
5
CCSD=FULL         1.6417
21
        1.6260
19
1.6495
8
1.6475
21
1.6714
4
1.6588
21
1.6270
21
1.5763
9
1.6619
21
1.6257
12
1.5756
9
1.5924
7
1.5869
7
1.6022
6
1.6069
7
1.5738
7
1.6062
5
CCSD(T)         1.6271
12
1.6194
8
1.6320
7
1.6110
8
1.6251
7
1.6202
7
1.5918
6
1.6249
10
1.4505
1
1.6314
14
1.6022
14
1.5978
11
1.6322
14
1.5946
13
1.5969
11
1.6087
7
1.5903
8
1.6205
6
1.6238
7
1.5901
7
1.6260
5
CCSD(T)=FULL         1.6120
13
          1.6072
5
1.6241
10
1.4485
1
1.6417
12
1.6046
11
1.5868
9
1.6428
12
1.6015
11
1.5858
9
1.6065
7
1.5857
8
1.6141
6
1.6223
7
1.5870
7
1.6226
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

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         1.7285
25
1.6220
25
1.7275
25
1.6210
25
1.7157
24
1.7035
25
density functional B1B95         1.5849
1
1.5201
1
       
B3LYP         1.7665
25
1.6536
25
1.7619
25
1.6516
25
1.7541
24
1.7386
25
wB97X-D         1.7599
19
1.6516
19
1.7564
19
1.6495
19
1.7407
19
1.7309
19
Moller Plesset perturbation MP2         1.8062
25
1.6603
25
1.7991
25
1.6558
25
1.7991
24
1.7832
25
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.