National Institute of Standards and Technology
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 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 1.7201
79
PM3 1.7022
75
PM6 1.7378
190
composite G2 1.7555
153
G3 1.7557
185
G3B3 1.7781
199
G3MP2 1.6801
1
G4 1.7667
193
CBS-Q 1.7566
167

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 Sadlej_pVTZ
hartree fock HF 1.8046
191
1.8437
190
1.7741
191
1.8327
191
1.7546
211
1.7559
191
1.7494
111
1.7676
191
1.7641
185
1.7546
185
1.7497
101
1.7677
205
1.7505
201
1.7717
191
1.7540
187
1.7473
35
1.7631
173
1.7545
167
1.7502
27
1.7836
1
1.7264
55
1.7752
3
1.7823
1
  1.7713
11
ROHF   1.8925
31
1.8238
28
1.8230
25
1.7603
31
1.7603
31
1.7575
31
1.8200
31
1.8364
27
  1.7715
2
1.9868
8
  1.7679
31
1.7584
31
1.7810
10
1.7752
16
1.7645
16
1.7793
10
           
density functional LSDA 1.8250
85
1.8324
49
1.7670
85
1.8282
85
1.7499
103
1.7513
100
1.7470
103
1.7478
103
1.7480
103
1.7396
103
1.7317
10
1.7476
41
1.7439
4
1.7510
103
1.7384
103
1.7223
7
1.7514
97
1.7366
65
1.7188
7
  1.7441
5
1.7637
3
     
BLYP 1.8685
190
1.8966
191
1.8165
173
1.8791
191
1.7887
207
1.8050
191
1.8027
191
1.8023
173
1.8051
185
1.7965
185
1.7842
10
1.7955
59
1.7893
4
1.8061
191
1.7966
191
  1.8071
119
1.7828
38
  1.8164
1
1.7973
5
1.8199
3
1.8247
1
1.8177
1
 
B1B95 1.8259
185
1.7693
5
1.7707
185
1.8274
185
1.7590
178
1.7581
185
1.7562
185
1.7575
185
1.7576
185
1.7521
185
1.7398
10
1.7505
59
1.7528
4
1.7602
185
1.7506
185
1.7303
7
1.7577
166
1.7528
117
1.7280
7
1.7718
1
1.7510
5
1.7720
3
1.7794
1
1.7731
1
 
B3LYP 1.8434
191
1.8680
191
1.7921
191
1.8506
191
1.7796
191
1.7797
191
1.7779
195
1.7799
191
1.7730
105
1.7739
196
1.7700
94
1.7754
205
1.7624
201
1.7821
191
1.7722
189
1.7736
26
1.7727
126
1.7680
196
1.7676
27
1.7954
1
1.7428
55
1.7953
3
1.8036
1
1.7962
1
1.7936
11
B3LYPultrafine   1.8663
44
    1.7790
182
1.7678
44
1.7607
69
1.7686
44
  1.7853
4
1.7605
10
1.7746
47
1.7717
4
1.7726
56
1.7635
103
  1.7720
56
1.7669
188
    1.7397
2
       
B3PW91 1.8340
110
1.8520
188
1.7782
188
1.8350
188
1.7662
188
1.7662
188
1.7610
169
1.7649
188
1.7579
102
1.7593
182
1.7471
10
1.7587
59
1.7609
4
1.7681
188
1.7590
188
  1.7696
119
1.7468
63
  1.7806
1
1.7595
5
1.7814
3
1.7887
1
1.7807
1
 
mPW1PW91 1.8278
114
1.8454
191
1.7656
119
1.8285
191
1.7606
191
1.7606
191
1.7584
190
1.7597
191
1.7594
185
1.7544
185
1.7424
10
1.7538
59
1.7571
4
1.7629
191
1.7473
142
  1.7657
149
1.7509
63
  1.7755
1
1.7543
5
1.7761
3
1.7842
1
1.7759
1
 
M06-2X 1.8172
74
1.8331
73
1.7810
209
1.8181
74
1.7473
184
1.7560
74
1.7541
74
1.7559
74
1.7559
74
1.7499
99
1.7462
10
1.7555
59
1.7598
4
1.7586
73
1.7484
99
  1.7560
59
1.7463
80
  1.7790
1
1.7559
5
1.7769
3
1.7858
1
1.7794
1
 
PBEPBE 1.8512
113
1.8691
185
1.7913
101
1.8469
101
1.7797
185
1.7797
185
1.7774
185
1.7790
185
1.7792
185
1.7718
182
1.7686
93
1.7712
59
1.7622
201
1.7816
182
1.7712
183
1.7561
7
1.7762
67
1.7621
99
1.7532
7
1.7912
1
1.7553
7
1.7949
3
1.7978
1
1.7914
1
1.7946
11
PBEPBEultrafine   1.8639
44
    1.7751
143
1.7674
44
1.7644
44
1.7671
44
  1.7851
4
1.7594
10
1.7732
47
1.7707
4
1.7711
56
1.7619
56
  1.7701
56
1.7625
55
    1.7409
2
       
PBE1PBE 1.8169
59
1.7717
5
1.7580
59
1.8154
59
1.7537
183
1.7477
59
1.7458
59
1.7474
59
1.7474
59
1.7427
59
1.7409
10
1.7520
59
1.7554
4
1.7501
59
1.7418
59
  1.7513
56
1.7440
55
    1.7740
3
1.7742
3
     
HSEh1PBE 1.8254
74
1.8328
184
1.7635
74
1.8207
74
1.7512
180
1.7537
74
1.7487
184
1.7534
74
1.7534
74
1.7491
74
1.7419
10
1.7530
59
1.7559
4
1.7563
74
1.7493
184
  1.7534
59
1.7457
57
  1.7745
1
1.7538
5
1.7755
3
1.7824
1
1.7751
1
 
TPSSh 1.8320
28
1.8630
47
1.7797
47
1.8386
47
1.7642
203
1.7654
47
1.7625
202
1.7650
47
1.7535
28
1.7568
189
1.7558
10
1.7701
47
1.7674
4
1.7679
47
1.7582
202
1.7668
2
1.7671
47
1.7597
46
1.7656
2
  1.7909
3
1.7909
3
     
wB97X-D 1.8246
37
1.8342
37
1.7692
206
1.8132
37
1.7618
206
1.7534
37
1.7607
206
1.7536
37
1.7613
206
1.7497
37
1.7491
10
1.7645
206
1.7639
4
1.7617
206
1.7569
206
1.7586
2
1.7565
37
1.7569
205
1.7573
2
           
B97D3 1.8787
13
1.8298
182
1.8061
13
1.8795
13
1.7767
182
1.7834
13
1.7756
182
1.7839
13
1.7756
182
1.7813
13
1.7750
206
1.7872
13
1.7716
4
1.7850
13
1.7706
182
1.7789
2
1.7829
13
1.7755
182
1.7768
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 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 1.8458
113
1.8751
190
1.7815
190
1.8553
190
1.7487
209
1.7528
188
1.7512
186
1.7478
201
1.7521
185
1.7429
147
1.7402
10
1.7562
205
1.7482
201
1.7641
191
1.7480
164
1.7436
13
1.7612
127
1.7478
116
1.7220
11
1.7765
1
1.7265
53
1.7745
3
1.7833
1
1.7745
1
1.7846
11
MP2=FULL 1.8438
108
1.8704
141
1.7759
114
1.8495
114
1.7519
190
1.7488
173
1.7472
173
1.7523
191
1.7459
109
1.7362
118
1.7342
10
1.7516
59
1.7565
4
1.7574
146
1.7404
147
1.7382
13
1.7601
81
1.7397
100
1.7242
10
1.7741
1
1.7226
56
1.7637
3
1.7811
1
1.7707
1
1.7832
11
ROMP2 1.8590
9
  1.8248
9
1.8953
9
1.7550
12
1.7545
12
1.7474
12
1.7618
12
1.7775
9
1.7625
9
1.8151
1
1.7525
7
  1.7718
12
1.7463
12
  1.7900
9
      1.7759
3
1.7745
3
     
MP3         1.7589
176
  1.7504
203
      1.7450
10
1.7595
45
1.7623
4
1.7617
45
1.7497
45
          1.7797
3
1.7783
3
     
MP3=FULL   1.8649
35
1.7681
35
1.8401
35
1.7516
199
1.7435
35
1.7475
185
1.7458
35
1.7446
35
1.7404
35
1.7399
10
1.7589
43
1.7606
4
1.7608
43
1.7447
43
  1.7601
33
1.7282
23
    1.7731
3
1.7685
3
     
MP4 1.8517
6
1.8874
105
    1.7588
123
    1.7317
2
1.7617
84
  1.7501
6
1.7670
48
1.7695
1
1.7687
48
1.7572
71
  1.7732
46
1.7448
32
  1.7866
1
1.7403
2
  1.7936
1
1.7850
1
 
MP4=FULL   1.8824
47
    1.7554
47
      1.7553
47
  1.7445
6
  1.7667
1
1.7670
48
1.7492
44
  1.7689
44
1.7304
24
             
B2PLYP 1.8317
48
1.8605
47
1.7779
48
1.8394
47
1.7570
155
1.7600
48
1.7562
49
1.7614
48
1.7611
48
1.7561
74
1.7527
10
1.7664
47
1.7671
4
1.7660
48
1.7573
181
  1.7672
47
1.7557
72
    1.7872
3
1.7873
3
     
B2PLYP=FULL 1.8317
47
1.8733
48
1.7774
47
1.8389
46
1.7576
48
1.7590
47
1.7552
48
1.7605
47
1.7602
47
1.7546
47
1.7509
10
1.7660
47
1.7664
4
1.7651
47
1.7542
47
  1.7665
47
1.7541
46
    1.7849
3
1.7839
3
     
B2PLYP=FULLultrafine 1.8311
37
1.8603
37
1.7706
37
1.8361
37
1.7682
116
1.7548
37
1.7526
37
1.7562
37
1.7558
37
1.7512
37
1.7509
10
1.7618
37
1.7663
4
1.7610
37
1.7502
37
  1.7622
37
1.7514
34
             
Configuration interaction CID   1.8573
109
1.7781
107
1.8378
106
1.7485
173
    1.7467
115
    1.7367
10
  1.7531
3
1.7720
4
1.7576
4
          1.7476
5
1.7669
3
     
CISD 1.8400
6
1.8605
106
1.7796
107
1.8404
106
1.7495
170
    1.7482
110
    1.7375
10
  1.7529
4
1.7727
4
1.7581
4
          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 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 1.8512
6
1.8789
181
1.7824
113
1.8688
115
1.7551
150
1.7552
115
1.7542
121
1.7563
139
1.7537
145
1.7483
112
1.7478
10
1.7609
59
1.7652
4
1.7689
112
1.7516
115
  1.7745
67
1.7527
75
  1.7854
1
1.7466
7
1.7798
3
1.7926
1
1.7826
1
 
QCISD(T)         1.7589
99
    1.7540
36
    1.7514
6
1.7649
53
1.7686
1
1.7757
85
1.7548
73
  1.7718
54
1.7377
31
    1.7666
5
1.7853
3
1.7958
1
1.7860
1
 
QCISD(T)=FULL         1.7515
34
  1.7500
35
      1.7423
5
  1.7666
1
1.7641
35
1.7463
33
1.7691
3
1.7655
32
1.7246
18
1.7682
2
           
QCISD(TQ)         1.7927
2
  1.7748
2
      1.7411
1
    1.8197
2
1.7561
1
  1.8131
2
1.8184
1
             
QCISD(TQ)=FULL         1.7893
2
  1.7718
2
            1.8164
2
    1.8103
2
               
Coupled Cluster CCD 1.8497
6
1.8702
114
1.7867
109
1.8494
108
1.7545
181
1.7516
115
1.7518
116
1.7526
121
1.7510
96
1.7499
90
1.7447
10
1.7575
59
1.7631
4
1.7658
111
1.7543
88
1.6759
2
1.7696
75
1.7486
56
1.6757
2
1.7815
1
1.7587
5
1.7775
3
1.7891
1
1.7798
1
 
CCSD         1.7491
134
    1.7293
2
  1.7463
63
1.7467
10
1.7620
54
1.7643
4
1.7669
78
1.7520
98
1.7363
8
1.7676
54
1.7434
59
1.7391
6
  1.7601
5
1.7789
3
     
CCSD=FULL         1.7500
79
        1.7402
64
1.7412
10
1.7607
54
1.7618
4
1.7624
54
1.7446
77
1.7311
8
1.7658
52
1.7350
57
1.7170
6
  1.7734
3
1.7686
3
     
CCSD(T)   1.8327
2
    1.7575
129
1.7481
37
1.7487
11
1.7517
33
1.7528
11
1.7620
9
1.7367
7
1.7641
50
1.7687
1
1.7752
80
1.7507
79
1.7743
10
1.7782
63
1.7470
37
1.7441
6
1.7884
1
1.7569
5
1.7848
3
1.7955
1
1.7858
1
 
CCSD(T)=FULL         1.7597
80
          1.7284
5
1.7645
47
1.7661
1
1.7734
72
1.7516
57
1.7648
10
1.7772
54
1.7374
25
1.7430
6
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 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       1.7713
11
1.8355
191
1.7662
179
1.8384
191
1.7662
179
1.8289
191
1.8370
191
density functional B1B95         1.8389
91
1.7764
88
       
B3LYP       1.7936
11
1.8601
191
1.7943
179
1.8573
191
1.7930
179
1.8469
191
1.8500
191
PBEPBE       1.7946
11
           
wB97X-D         1.8242
37
1.7627
32
1.8207
37
1.7616
32
1.8125
37
1.8166
37
Moller Plesset perturbation MP2       1.7846
11
1.8686
191
1.7709
179
1.8658
191
1.7696
179
1.8539
190
1.8708
191
MP2=FULL       1.7832
11
           
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.