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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for N-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 1.6251
6
PM3 1.6164
7
PM6 1.6912
10
composite G2 1.6824
8
G3 1.7073
9
G3B3 1.7541
9
G3MP2 1.7070
4
G4 1.7421
10
CBS-Q 1.7111
9

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
hartree fock HF 1.8328
8
1.9861
9
1.8021
9
2.0623
9
1.7312
10
1.7073
9
1.6709
7
1.7181
9
1.7161
8
1.6945
8
1.7360
6
1.7365
10
1.7105
10
1.7254
9
1.7006
9
1.6869
8
1.7198
9
1.6998
9
1.6422
6
1.6577
1
1.7394
6
1.6371
1
1.6707
1
1.6392
1
ROHF 1.7166
2
1.7228
2
1.6151
2
1.7009
2
1.5758
2
1.5758
2
1.5759
2
1.5760
2
1.5760
2
1.5663
2
1.6445
1
1.6738
1
1.6474
1
1.5851
2
1.5683
2
1.5627
2
1.5854
2
1.5682
2
1.5625
2
1.6577
1
1.6389
1
1.6481
1
1.6745
1
1.6392
1
density functional LSDA 1.8524
8
1.8237
8
1.7807
8
1.8538
8
1.7406
8
1.7406
8
1.7353
8
1.7486
8
1.7486
8
1.7190
8
1.7464
3
1.7807
3
1.7481
3
1.7494
8
1.7227
8
1.5427
2
1.7386
8
1.6564
6
1.5417
2
1.6136
1
1.5901
1
1.5861
1
1.6304
1
1.5916
1
BLYP 1.8982
8
1.9257
9
1.8499
9
1.9168
9
1.7813
10
1.8110
9
1.8061
9
1.8218
9
1.8210
8
1.7892
8
1.7745
4
1.8105
4
1.7779
4
1.8182
9
1.7950
9
  1.8758
6
1.7864
4
  1.6652
1
1.6421
1
1.6370
1
1.6813
1
1.6427
1
B1B95 1.8448
8
1.7816
4
1.7751
9
1.8496
9
1.7373
9
1.7391
9
1.7348
9
1.7473
9
1.7459
8
1.7210
8
1.7069
4
1.7365
4
1.7084
4
1.7502
9
1.7245
9
1.5570
3
1.7396
9
1.7511
7
1.5559
3
1.6260
1
1.6066
1
1.6034
1
1.6403
1
1.6071
1
B3LYP 1.8620
8
1.8857
9
1.8024
9
1.8736
9
1.7652
9
1.7652
9
1.7606
9
1.7745
9
1.6985
6
1.7483
9
1.8017
6
1.7777
10
1.7420
10
1.7754
9
1.7515
9
1.6855
7
1.7656
9
1.7485
9
1.6717
6
1.6451
1
1.8073
6
1.6188
1
1.6606
1
1.6234
1
B3LYPultrafine   1.8886
4
    1.7652
9
1.7629
4
1.8225
6
1.7641
4
  1.7434
4
1.7326
4
1.7653
4
1.7351
4
1.7702
4
1.8151
6
  1.7635
4
1.7401
10
  1.6451
1
1.6230
1
1.6190
1
1.6611
1
1.6241
1
B3PW91 1.8147
6
1.8708
9
1.7843
9
1.8581
9
1.7474
9
1.7473
9
1.7432
9
1.7553
9
1.6828
6
1.7293
8
1.7172
4
1.7484
4
1.7194
4
1.7583
9
1.7344
9
  1.8091
6
1.7908
6
  1.6324
1
1.6118
1
1.6087
1
1.6478
1
1.6123
1
mPW1PW91 1.8082
6
1.8613
9
1.7258
7
1.8483
9
1.7379
9
1.7095
8
1.7336
9
1.7454
9
1.7441
8
1.7202
8
1.7094
4
1.7394
4
1.7114
4
1.7192
8
1.7254
9
  1.7984
6
1.7199
4
  1.6287
1
1.6088
1
1.6059
1
1.6438
1
1.6093
1
M06-2X 1.8300
4
1.8574
4
1.7798
10
1.8428
4
1.7373
9
1.7291
4
1.7272
4
1.7299
4
1.7299
4
1.7740
6
1.7049
4
1.7321
4
1.7059
4
1.7378
4
1.7742
6
  1.7335
4
1.7728
6
  1.6376
1
1.6160
1
1.6130
1
1.6518
1
1.6169
1
PBEPBE 1.8342
6
1.9007
9
1.7659
7
1.8425
7
1.7807
9
1.7807
9
1.7757
9
1.7900
9
1.7898
8
1.7597
8
1.8178
6
1.7802
4
1.7471
10
1.7886
9
1.7646
9
1.5754
3
1.7517
6
1.7948
7
1.5739
3
1.6419
1
1.6212
1
1.6171
1
1.6577
1
1.6218
1
PBEPBEultrafine   1.9018
4
    1.8389
7
1.7779
4
1.7751
4
1.7808
4
  1.7564
4
1.7457
4
1.7802
4
1.7482
4
1.7831
4
1.7589
4
  1.7751
4
1.7571
4
  1.6421
1
1.6214
1
1.6173
1
1.6583
1
1.6221
1
PBE1PBE 1.8415
4
1.7807
4
1.7807
4
1.8547
4
1.7449
10
1.7343
4
1.7321
4
1.7348
4
1.7348
4
1.7173
4
1.7075
4
1.7371
4
1.7094
4
1.7422
4
1.7189
4
  1.7371
4
1.7179
4
  1.6265
1
1.6070
1
1.6040
1
1.6419
1
1.6080
1
HSEh1PBE 1.8436
4
1.8929
8
1.7831
4
1.8579
4
1.7654
8
1.7364
4
1.7529
8
1.7372
4
1.7372
4
1.7191
4
1.7092
4
1.7392
4
1.7112
4
1.7444
4
1.7441
8
  1.7392
4
1.7198
4
  1.6280
1
1.6081
1
1.6050
1
1.6430
1
1.6086
1
TPSSh 1.8638
4
1.8918
4
1.8163
4
1.8826
4
1.7598
10
1.7637
4
1.7571
10
1.7656
4
1.7656
4
1.7483
10
1.7349
4
1.7670
4
1.7369
4
1.7711
4
1.7494
10
1.7397
4
1.7649
4
1.7453
4
1.7387
4
1.6447
1
1.6240
1
1.6210
1
1.6600
1
1.6247
1
wB97X-D 1.8433
4
1.8577
4
1.7687
10
1.8459
4
1.7415
10
1.7341
4
1.7389
10
1.7343
4
1.7450
10
1.7180
4
1.7085
4
1.7437
10
1.7107
4
1.7389
10
1.7324
10
1.7136
4
1.7382
4
1.7304
10
1.7128
4
1.6308
1
1.6112
1
1.6082
1
1.6462
1
1.6121
1
B97D3 1.8857
4
1.8690
10
1.8366
4
1.9060
4
1.7698
10
1.7858
4
1.7640
10
1.7885
4
1.7747
10
1.7643
4
1.7379
10
1.7887
4
1.7556
4
1.7916
4
1.7528
10
1.7587
4
1.7834
4
1.7723
10
1.7574
4
1.6464
1
1.6248
1
1.6214
1
1.6631
1
1.6259
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 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
Moller Plesset perturbation MP2 1.8428
6
1.9342
9
1.8094
9
1.9191
9
1.7518
10
1.7448
9
1.7395
9
1.7535
10
1.7521
8
1.7238
8
1.7137
4
1.7547
10
1.7307
10
1.7669
9
1.7261
9
1.6939
6
1.7634
9
1.7244
9
1.7164
4
1.6403
1
1.7471
8
1.6083
1
1.6532
1
1.6114
1
MP2=FULL 1.8426
6
1.9018
8
1.7362
7
1.8550
7
1.7376
9
1.7426
9
1.7373
9
1.7503
9
1.6625
6
1.7169
8
1.7073
4
1.7455
4
1.7149
4
1.7656
9
1.7213
9
1.6804
5
1.7998
8
1.7310
10
1.7100
4
1.6385
1
1.7407
8
1.6015
1
1.6516
1
 
ROMP2 1.6613
1
  1.5217
1
1.6134
1
1.4953
1
1.4953
1
1.4945
1
1.4879
1
1.4879
1
1.4830
1
      1.5050
1
1.4838
1
1.4755
1
1.5084
1
1.4837
1
1.4756
1
1.6383
1
1.6085
1
     
MP3         1.7282
9
  1.7430
10
      1.7091
4
1.7403
4
1.7135
4
1.7533
4
1.7218
4
        1.6543
1
1.6260
1
1.6229
1
1.6679
1
1.6256
1
MP3=FULL   1.8819
4
1.7894
4
1.8714
4
1.7464
10
1.7354
4
1.7439
10
1.7312
4
1.7312
4
1.7149
4
1.7032
4
1.7390
4
1.7101
4
1.7518
4
1.7167
4
  1.7520
4
1.7135
4
  1.6524
1
1.6209
1
1.6158
1
1.6665
1
1.6209
1
MP4   1.9079
6
    1.7846
8
      1.6901
5
  1.7721
3
1.8033
3
1.7773
3
1.8170
3
1.7730
7
  1.8193
3
1.7852
3
  1.6558
1
1.6259
1
     
MP4=FULL   1.9975
3
    1.7944
3
      1.7935
3
  1.7648
3
  1.7733
3
1.8152
3
1.7792
3
  1.8168
3
1.7763
3
           
B2PLYP 1.8588
4
1.9039
4
1.8113
4
1.8952
4
1.7651
9
1.7540
4
1.7515
4
1.7548
4
1.7548
4
1.8031
6
1.7264
4
1.7586
4
1.7297
4
1.7654
4
1.7435
10
  1.7627
4
1.8027
6
  1.6421
1
1.6184
1
1.6146
1
1.6571
1
1.6220
1
B2PLYP=FULL 1.8588
4
1.8192
4
1.8112
4
1.8952
4
1.7326
4
1.7532
4
1.7311
4
1.7543
4
1.7543
4
1.7354
4
1.7243
4
1.7581
4
1.7285
4
1.7649
4
1.7381
4
  1.7620
4
1.7359
4
  1.6416
1
1.6169
1
1.6127
1
1.6570
1
1.6175
1
B2PLYP=FULLultrafine 1.8587
4
1.9040
4
1.8113
4
1.8953
4
1.8217
6
1.7533
4
1.7509
4
1.7543
4
1.7543
4
1.7354
4
1.7245
4
1.7581
4
1.7286
4
1.7649
4
1.7382
4
  1.7621
4
1.7363
4
  1.6416
1
1.6170
1
1.6128
1
1.6571
1
1.6176
1
Configuration interaction CID   1.8727
7
1.7140
7
1.8484
7
1.7140
9
    1.6677
7
    1.6905
4
  1.6939
4
1.7356
4
1.7019
4
        1.6530
1
1.6228
1
1.6194
1
1.6666
1
1.6228
1
CISD   1.8764
6
1.7212
7
1.8623
6
1.7178
9
    1.6717
7
    1.6913
4
  1.6945
4
1.7374
4
1.7028
4
        1.6534
1
1.6219
1
1.6187
1
1.6675
1
1.6221
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 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
Quadratic configuration interaction QCISD   1.9222
9
1.7595
7
1.8743
7
1.7485
9
1.6998
7
1.7282
8
1.7486
9
1.7466
8
1.7292
8
1.7157
4
1.7515
4
1.7204
4
1.7506
8
1.7312
9
  1.7632
4
1.7853
6
  1.6590
1
1.6280
1
1.6242
1
1.6731
1
1.6274
1
QCISD(T)   1.9303
1
    1.7592
7
1.7763
1
1.7719
1
1.7876
4
    1.7658
3
1.7982
3
1.7705
3
1.7356
6
1.7036
6
  1.7361
6
1.6900
5
  1.6628
1
1.6316
1
     
QCISD(T)=FULL         1.7916
3
  1.7892
3
      1.7587
3
  1.7664
3
1.8109
3
1.7720
3
  1.8101
3
             
Coupled Cluster CCD   1.8823
7
1.7351
7
1.8602
7
1.7351
9
1.6844
7
1.6817
7
1.6803
7
1.6676
6
1.6554
6
1.7098
4
1.7435
4
1.7145
4
1.7360
8
1.6680
7
  1.6853
6
1.6527
6
  1.6555
1
1.6258
1
1.6219
1
1.6686
1
1.6254
1
CCSD   1.9151
1
    1.7451
9
1.7492
5
1.7463
5
1.7460
5
1.7417
4
1.7858
6
1.7136
4
1.7489
4
1.7184
4
1.7661
5
1.7801
7
1.7149
4
1.7612
4
1.7824
6
1.6196
1
1.6566
1
1.6258
1
1.6214
1
1.6712
1
1.6257
1
CCSD=FULL         1.7992
6
        1.7777
6
1.7072
4
1.7470
4
1.7141
4
1.7603
4
1.7793
6
1.6164
1
1.7586
4
1.7752
6
1.6141
1
1.6543
1
1.6200
1
1.6145
1
1.6691
1
1.6199
1
CCSD(T)   1.9300
1
    1.8387
6
1.8293
5
1.7855
4
1.7860
4
1.7896
3
1.7766
3
1.7644
3
1.7964
3
1.7688
3
1.7329
6
1.7407
7
1.5425
2
1.7334
6
1.6866
5
1.6971
4
1.6606
1
1.6296
1
     
CCSD(T)=FULL         1.8676
4
          1.7572
3
1.7944
3
1.7648
3
1.8092
3
1.7706
3
1.6712
5
1.8088
3
1.7675
3
1.4929
1
1.6585
1
1.6240
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 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

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         2.0837
9
1.7138
9
2.0951
9
1.7172
9
2.0686
9
2.0708
9
density functional B1B95         1.9764
2
1.9082
2
       
B3LYP         1.8694
9
1.7728
9
1.8668
9
1.7713
9
1.8692
9
1.8694
9
wB97X-D         1.8495
4
1.7463
4
1.8454
4
1.7436
4
1.8493
4
1.8489
4
Moller Plesset perturbation MP2         1.9076
9
1.7572
9
1.9049
9
1.7564
9
1.8868
9
1.8924
9
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.