National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XXIOddities

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III.G.1.a.

Comparison of levels of theory for C-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 1.7049
48
PM3 1.6905
41
PM6 1.7392
156
composite G2 1.7579
125
G3 1.7577
157
G3B3 1.7796
171
G3MP2 1.6801
1
G4 1.7702
160
CBS-Q 1.7574
137

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 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 1.8048
163
1.8453
162
1.7783
163
1.8376
163
1.7576
178
1.7579
163
1.7486
81
1.7709
163
1.7668
157
1.7557
157
1.7514
93
1.7670
172
1.7748
163
1.7549
159
1.7303
38
1.7646
145
1.7554
139
1.7284
30
1.7836
1
1.7264
55
1.7752
3
1.7823
1
  1.7713
11
ROHF 1.7664
10
1.8721
35
1.7972
35
1.8275
31
1.7464
35
1.7464
35
1.7430
35
1.7983
35
1.8097
31
1.6895
10
  2.7237
2
1.7535
35
1.7432
35
1.7327
20
1.7471
20
1.7359
20
1.7314
20
           
density functional LSDA 1.8235
157
1.8107
157
1.7650
157
1.8221
157
1.7533
157
1.7542
154
1.7507
157
1.7514
157
1.7515
157
1.7442
143
  1.7481
23
1.7545
157
1.7426
157
1.6909
9
1.7530
136
1.7391
38
1.6881
9
1.7627
1
1.7441
5
1.7637
3
1.7709
1
1.7616
1
 
SVWN   1.8142
135
    1.7522
132
1.7463
23
1.7421
135
1.7450
23
1.7451
23
1.7363
23
  1.7536
150
1.7478
23
1.7364
23
  1.7521
20
1.7438
19
    1.7441
5
1.7637
3
     
BLYP 1.8673
162
1.8953
163
1.8164
143
1.8802
163
1.7856
178
1.8060
163
1.8037
163
1.8018
143
1.8060
157
1.7968
157
  1.8010
23
1.8070
163
1.7973
163
  1.8156
87
1.8314
2
  1.8164
1
1.7973
5
1.8199
3
1.8247
1
1.8177
1
 
B1B95 1.8256
157
1.8158
157
1.7728
157
1.8296
157
1.7604
150
1.7593
157
1.7572
157
1.7586
157
1.7587
157
1.7527
157
  1.7556
23
1.7612
157
1.7510
157
1.6747
11
1.7607
136
1.7567
85
1.6732
11
1.7718
1
1.7510
5
1.7720
3
1.7794
1
1.7731
1
 
B3LYP 1.8427
163
1.8680
163
1.7938
163
1.8523
163
1.7793
162
1.7808
163
1.7788
167
1.7808
163
1.7706
75
1.7744
168
1.7725
86
1.7729
172
1.7830
163
1.7728
161
1.7484
29
1.7698
96
1.7676
168
1.7439
30
1.7954
1
1.7428
55
1.7953
3
1.8036
1
1.7962
1
1.7936
11
B3LYPultrafine   1.9023
8
    1.7801
154
1.7822
8
1.7595
33
1.7854
8
      1.7943
11
1.7823
20
1.7666
67
  1.7821
20
1.7699
155
    1.7397
2
       
B3PW91 1.8325
80
1.8521
160
1.7799
160
1.8368
160
1.7671
160
1.7672
160
1.7604
139
1.7657
160
1.7550
72
1.7594
154
  1.7635
23
1.7688
160
1.7594
160
  1.7773
87
1.7489
29
  1.7806
1
1.7595
5
1.7814
3
1.7887
1
1.7807
1
 
mPW1PW91 1.8265
84
1.8457
163
1.7652
89
1.8303
163
1.7614
163
1.7615
163
1.7590
162
1.7604
163
1.7600
157
1.7545
157
  1.7586
23
1.7635
163
1.7449
112
  1.7721
116
1.7650
28
  1.7755
1
1.7543
5
1.7761
3
1.7842
1
1.7759
1
 
M06-2X 1.8223
38
1.8363
37
1.7509
151
1.8264
38
1.7476
150
1.7638
38
1.7621
38
1.7638
38
1.7638
38
1.7533
63
  1.7613
23
1.7662
38
1.7524
63
  1.7661
23
1.7505
44
  1.7790
1
1.7559
5
1.7769
3
1.7858
1
1.7794
1
 
PBEPBE 1.8499
83
1.8687
157
1.7915
71
1.8459
71
1.7804
157
1.7805
157
1.7781
157
1.7797
157
1.7799
157
1.7718
154
1.7710
85
1.7760
23
1.7824
154
1.7715
155
1.6962
11
1.7889
32
1.7653
64
1.6943
11
1.7912
1
1.7553
7
1.7949
3
1.7978
1
1.7914
1
1.7946
11
PBEPBEultrafine   1.8794
8
    1.7796
109
1.7774
8
1.7757
8
1.7786
8
      1.7897
11
1.7792
20
1.7701
20
  1.7790
20
1.7732
19
    1.7409
2
       
PBE1PBE 1.8134
23
1.7641
23
1.7641
23
1.8218
23
1.7523
150
1.7524
23
1.7514
23
1.7523
23
1.7524
23
1.7460
23
  1.7566
23
1.7547
23
1.7463
23
  1.7600
20
1.7543
19
    1.7740
3
1.7742
3
     
HSEh1PBE 1.8301
38
1.8324
150
1.7718
38
1.8281
38
1.7530
146
1.7614
38
1.7504
150
1.7610
38
1.7611
38
1.7561
38
  1.7577
23
1.7640
38
1.7521
150
  1.7626
23
1.7563
21
  1.7745
1
1.7538
5
1.7755
3
1.7824
1
1.7751
1
 
TPSSh   1.8856
11
1.8010
11
1.8615
11
1.7619
170
1.7829
11
1.7604
169
1.7834
11
  1.7548
164
  1.7880
11
1.7852
11
1.7559
169
  1.7852
11
1.7834
10
    1.7909
3
1.7909
3
     
wB97X-D 1.8129
3
1.8402
3
1.7677
175
1.8271
3
1.7604
175
1.7662
3
1.7660
3
1.7670
3
1.7598
175
1.7609
3
  1.7711
3
1.7690
3
1.7556
175
  1.7710
3
1.7556
174
             
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 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 1.8498
83
1.8751
162
1.7832
162
1.8571
162
1.7473
176
1.7534
160
1.7519
159
1.7460
168
1.7519
153
1.7408
119
  1.7540
172
1.7645
163
1.7469
132
1.7433
11
1.7575
93
1.7480
82
1.7170
9
1.7765
1
1.7265
53
1.7745
3
1.7833
1
1.7745
1
1.7846
11
MP2=FULL 1.8474
78
1.8683
111
1.7761
84
1.8495
84
1.7525
162
1.7485
143
1.7457
139
1.7526
163
1.7420
75
1.7324
88
  1.7571
23
1.7550
112
1.7374
113
1.7379
11
1.7648
42
1.7445
61
1.7207
8
1.7741
1
1.7226
56
1.7637
3
1.7811
1
1.7707
1
1.7832
11
ROMP2 1.8303
14
1.8387
17
1.7835
14
1.8535
14
1.7289
17
1.7288
17
1.7210
17
1.7322
17
1.7365
14
1.7258
14
  1.8054
2
1.7447
17
1.7207
17
1.6816
10
1.7497
14
1.6866
10
1.5735
4
  1.7759
3
1.7745
3
     
MP3         1.7597
150
  1.7489
172
        1.7764
11
1.7788
11
1.7660
11
          1.7797
3
1.7783
3
     
MP3=FULL   1.8678
3
1.7804
3
1.8532
3
1.7500
170
1.7567
3
1.7454
156
1.7586
3
1.7563
3
1.7516
3
  1.7752
11
1.7770
11
1.7602
11
  1.7745
3
1.7789
2
    1.7731
3
1.7685
3
     
MP4 1.8517
6
1.8848
83
    1.7573
103
    1.7317
2
1.7602
63
    1.7771
20
1.7787
20
1.7635
45
  1.7848
20
1.7523
12
  1.7866
1
1.7403
2
  1.7936
1
1.7850
1
 
MP4=FULL   1.8857
19
    1.7665
20
      1.7664
20
      1.7769
20
1.7622
19
  1.7781
18
1.7438
11
             
B2PLYP 1.8350
12
1.8666
11
1.8042
12
1.8555
11
1.7583
121
1.7781
12
1.7691
13
1.7805
12
1.7800
12
1.7598
38
  1.7854
11
1.7840
12
1.7554
148
  1.7867
11
1.7614
36
    1.7872
3
1.7873
3
     
B2PLYP=FULL 1.8352
11
1.9175
12
1.8048
11
1.8548
10
1.7698
12
1.7776
11
1.7680
12
1.7800
11
1.7795
11
1.7705
11
  1.7849
11
1.7835
11
1.7724
11
  1.7860
11
1.7784
10
    1.7849
3
1.7839
3
     
B2PLYP=FULLultrafine 1.8195
3
1.8622
3
1.7808
3
1.8485
3
1.7752
84
1.7680
3
1.7683
3
1.7698
3
1.7692
3
1.7624
3
  1.7755
3
1.7727
3
1.7643
3
  1.7777
3
1.7942
2
             
Configuration interaction CID   1.8567
79
1.7835
77
1.8399
76
1.7484
143
    1.7453
85
                      1.7476
5
1.7669
3
     
CISD 1.8400
6
1.8603
76
1.7851
77
1.8428
76
1.7495
140
    1.7470
80
                      1.7482
5
1.7673
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 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 1.8512
6
1.8782
151
1.7834
83
1.8739
85
1.7543
120
1.7544
85
1.7528
91
1.7553
109
1.7523
115
1.7444
83
  1.7669
23
1.7684
82
1.7488
85
  1.7876
34
1.7596
53
  1.7854
1
1.7466
7
1.7798
3
1.7926
1
1.7826
1
 
QCISD(T)         1.7578
76
    1.7664
9
      1.7715
23
1.7757
61
1.7500
52
  1.7641
31
1.7363
17
    1.7666
5
1.7853
3
1.7958
1
1.7860
1
 
QCISD(T)=FULL         1.7684
8
  1.7659
8
          1.7801
8
1.7666
6
1.7995
1
1.7831
7
1.7436
3
1.7950
1
           
QCISD(TQ)         1.8278
1
  1.8089
1
          1.8669
1
    1.8586
1
1.8184
1
             
QCISD(TQ)=FULL         1.8232
1
  1.8050
1
          1.8621
1
    1.8550
1
               
Coupled Cluster CCD 1.8497
6
1.8682
84
1.7908
79
1.8496
78
1.7541
151
1.7502
85
1.7502
86
1.7508
91
1.7483
66
1.7455
60
  1.7633
23
1.7648
81
1.7518
60
1.6759
2
1.7674
47
1.7537
35
1.6757
2
1.7815
1
1.7587
5
1.7775
3
1.7891
1
1.7798
1
 
CCSD         1.7467
106
    1.7293
2
  1.7470
30
  1.7720
20
1.7739
45
1.7550
67
1.7312
6
1.7788
20
1.7502
39
1.7331
4
  1.7601
5
1.7789
3
     
CCSD=FULL         1.7539
45
        1.7411
30
  1.7704
20
1.7727
20
1.7476
45
1.7260
6
1.7767
20
1.7372
41
1.7140
5
  1.7734
3
1.7686
3
     
CCSD(T)   1.8327
2
    1.7600
103
1.7507
10
1.7195
2
1.7534
5
1.7185
2
  1.6531
1
1.7710
23
1.7743
58
1.7440
60
1.7782
8
1.7754
43
1.7524
24
1.7374
4
1.7884
1
1.7569
5
1.7848
3
1.7955
1
1.7858
1
 
CCSD(T)=FULL         1.7664
54
            1.7730
19
1.7824
47
1.7604
33
1.7677
8
1.7919
30
1.7564
12
1.7437
5
1.7864
1
1.7789
3
  1.7933
1
1.7097
2
 
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 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.8402
163
1.7676
155
1.8440
163
1.7676
155
1.8329
163
1.8413
163
density functional B1B95 1.8403
93
1.7775
90
       
B3LYP 1.8621
163
1.7955
155
1.8594
163
1.7941
155
1.8484
163
1.8515
163
wB97X-D 1.8387
3
1.7806
3
1.8362
3
1.7789
3
1.8256
3
1.8290
3
Moller Plesset perturbation MP2 1.8715
163
1.7717
155
1.8686
163
1.7702
155
1.8550
162
1.8729
163
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.