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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for C-C


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 1.4482
704
PM3 1.4475
650
PM6 1.4927
2041
composite G2 1.4688
1602
G3 1.4780
1885
G3B3 1.4772
2054
G3MP2 1.4396
48
G4 1.4659
1868
CBS-Q 1.4720
1283
molecular mechanics DREIDING 1.5414
17

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.4730
1867
1.4608
1984
1.4636
1890
1.4607
1903
1.4625
2261
1.4591
1900
1.4459
1034
1.4586
1895
1.4579
1883
1.4599
1871
1.4591
1226
1.4152
8
1.4812
2109
1.4603
1909
1.4566
1812
1.4231
244
1.4621
1672
1.4593
1574
1.4218
160
1.4031
18
1.3496
7
1.3435
8
  1.4545
36
ROHF 1.4191
62
1.4412
143
1.4408
132
1.4317
128
1.4375
149
1.4388
135
1.4372
142
1.4352
142
1.4357
118
1.4222
64
1.3858
2
  1.4239
42
1.4385
142
1.4338
142
1.4250
59
1.4320
107
1.4268
93
1.4081
50
    1.3504
1
   
density functional LSDA 1.4766
1924
1.4564
1947
1.4576
1948
1.4551
1965
1.4508
1960
1.4510
1962
1.4519
1957
1.4472
1957
1.4483
1942
1.4485
1912
1.4037
10
1.4118
8
1.4288
468
1.4524
1958
1.4451
1949
1.4061
55
1.4537
1681
1.4138
265
1.3989
45
  1.3302
1
1.3209
1
   
SVWN 1.4245
10
1.4839
1944
1.4171
10
1.4171
10
1.4807
1929
1.4333
468
1.4803
1945
1.4297
468
1.4302
467
1.4304
463
1.4037
10
1.4118
8
1.5147
1806
1.4354
467
1.4272
462
1.3421
3
1.4314
272
1.4227
214
1.3423
3
  1.3302
1
1.3209
1
   
BLYP 1.5060
1865
1.4818
1919
1.4765
1470
1.4807
1922
1.5001
2388
1.4760
1939
1.4778
1911
1.4688
1473
1.4750
1861
1.4800
1832
1.4251
10
1.4340
8
1.4520
470
1.4780
1877
1.4726
1898
1.3590
3
1.4869
1070
1.4407
40
1.3593
3
  1.3420
1
1.3333
1
   
B1B95 1.4800
1909
1.4637
1933
1.4641
1927
1.4619
1933
1.4590
1876
1.4582
1934
1.4581
1954
1.4553
1918
1.4562
1911
1.4573
1847
1.4079
10
1.4159
8
1.4345
482
1.4580
1923
1.4525
1915
1.4021
61
1.4610
1591
1.4467
807
1.4085
46
  1.3950
2
1.3889
2
   
B3LYP 1.4936
1892
1.4767
1961
1.4710
1917
1.4690
1924
1.4652
1999
1.4649
1937
1.4678
1993
1.4635
1916
1.4532
900
1.4709
2122
1.4806
980
1.4231
8
1.4890
2156
1.4657
1928
1.4634
1893
1.4303
206
1.4590
942
1.4795
1910
1.4271
161
1.4118
18
1.3608
7
1.3522
8
  1.4625
36
B3LYPultrafine 1.4333
10
1.4632
135
1.4061
11
1.4064
11
1.4692
1707
1.4575
136
1.4516
282
1.4551
136
1.3974
11
1.3974
11
1.4147
10
1.4231
8
1.4543
148
1.4492
358
1.4509
819
1.3486
3
1.4418
241
1.4603
1708
1.3488
3
  1.3325
1
1.3399
2
   
B3PW91 1.4738
895
1.4684
1889
1.4692
1878
1.4669
1884
1.4639
1847
1.4643
1880
1.4586
1440
1.4604
1859
1.4521
848
1.4671
1812
1.4120
10
1.4201
8
1.4408
445
1.4640
1878
1.4592
1868
1.3471
3
1.4720
1094
1.4586
136
1.3472
3
  1.3313
1
1.3234
1
   
mPW1PW91 1.4692
972
1.4644
1910
1.4562
1093
1.4626
1890
1.4601
1894
1.4592
1913
1.4603
1922
1.4574
1917
1.4578
1877
1.4636
1834
1.4102
10
1.4181
8
1.4377
464
1.4598
1911
1.4487
1222
1.3451
3
1.4654
1274
1.4322
226
1.3453
3
  1.3293
1
1.3216
1
   
M06-2X 1.4664
480
1.4548
476
1.4843
1642
1.4516
480
1.4879
1940
1.4482
475
1.4495
480
1.4473
480
1.4473
480
1.4486
570
1.4115
10
1.4196
8
1.4430
440
1.4496
480
1.4468
575
1.3458
3
1.4452
281
1.4425
320
1.3460
3
  1.3288
1
1.3213
1
   
PBEPBE 1.4815
923
1.4776
1854
1.4643
938
1.4625
939
1.4688
1825
1.4684
1870
1.4695
1868
1.4664
1882
1.4670
1872
1.4728
1813
1.4822
1034
1.4283
8
1.4466
457
1.4688
1832
1.4641
1852
1.4109
60
1.4563
329
1.4557
368
1.4047
51
  1.3397
1
1.3323
1
  1.4685
36
PBEPBEultrafine 1.4372
10
1.4704
134
1.4333
10
1.4315
10
1.4723
1481
1.4631
135
1.4638
135
1.4604
135
1.4224
10
1.4227
10
1.4199
10
1.4283
8
1.4582
148
1.4536
367
1.4476
363
1.3556
3
1.4459
241
1.4372
200
1.3558
3
  1.3397
1
1.3323
1
   
PBE1PBE 1.4588
453
1.4451
453
1.4451
453
1.4436
458
1.4857
1979
1.4399
458
1.4404
458
1.4375
458
1.4376
458
1.4379
458
1.4105
10
1.4184
8
1.4372
446
1.4407
458
1.4351
458
1.3457
3
1.4378
269
1.4303
213
1.3459
3
  1.3299
1
1.3226
1
   
HSEh1PBE 1.4684
475
1.5061
1973
1.4520
475
1.4505
476
1.4866
1924
1.4469
476
1.4946
1969
1.4448
476
1.4450
476
1.4452
476
1.4103
10
1.4182
8
1.4407
436
1.4479
476
1.4984
1962
1.3457
3
1.4419
291
1.4330
221
1.3458
3
  1.3298
1
1.3223
1
   
TPSSh 1.4233
3
1.4589
172
1.4592
172
1.4570
173
1.4983
2065
1.4522
173
1.4986
2057
1.4500
173
1.3938
3
1.4828
2079
    1.4591
142
1.4531
173
1.4929
2059
1.3639
2
1.4328
127
1.4251
116
1.3633
2
  1.3340
1
1.3457
2
   
wB97X-D 1.5201
21
1.4994
21
1.4923
2396
1.4956
21
1.4887
2396
1.4918
21
1.4928
21
1.4901
21
1.4862
2396
1.4916
21
    1.4891
21
1.4920
21
1.4832
2396
1.3653
2
1.4713
13
1.4877
2237
1.3650
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.4844
897
1.4799
1946
1.4786
1859
1.4792
1863
1.4820
2260
1.4623
1873
1.4677
1934
1.4962
2213
1.4658
1863
1.4596
1384
1.4151
10
1.4256
8
1.4880
2127
1.4701
1894
1.4577
1496
1.3876
58
1.4600
878
1.4498
740
1.3785
55
1.4104
17
1.3491
9
1.3384
10
  1.4682
36
MP2=FULL 1.4820
880
1.4697
1204
1.4693
1086
1.4702
1088
1.4631
1942
1.4550
1388
1.4560
1423
1.4628
1840
1.4540
826
1.4437
911
1.4116
10
1.4219
8
1.4424
456
1.4624
1190
1.4454
1229
1.3821
57
1.4618
390
1.4352
385
1.3815
57
1.4101
18
1.3480
9
1.3358
10
  1.4666
36
ROMP2 1.4486
72
1.4312
64
1.4305
61
1.4359
64
1.4210
62
1.4168
64
1.4209
62
1.4227
62
1.4234
62
1.4152
63
1.3833
2
  1.4252
32
1.4301
62
1.4180
58
1.3763
19
1.4206
61
1.3234
22
1.3707
19
         
MP3 1.4408
10
1.4332
10
1.4332
10
1.4351
10
1.4649
1746
1.4172
10
1.4937
2048
1.4208
10
1.4211
10
1.4168
10
1.4155
10
1.4251
8
1.4453
135
1.4572
135
1.4451
135
1.3490
3
1.4308
10
1.4160
10
1.1968
1
  1.3415
1
1.3281
1
   
MP3=FULL   1.4653
14
1.4665
14
1.4648
14
1.4935
2036
1.4485
14
1.4936
1890
1.4516
14
1.4522
14
1.4458
14
    1.4496
127
1.4611
127
1.4425
122
  1.4607
14
1.4535
10
           
MP4 1.4163
29
1.4667
496
1.4767
25
1.4963
62
1.4543
577
1.4317
11
1.4339
11
1.4040
15
1.4394
356
1.3685
20
1.4211
10
1.4314
8
1.4389
189
1.4505
214
1.4192
196
1.3573
3
1.4429
158
1.4127
92
1.3577
3
  1.3494
1
1.3564
2
   
MP4=FULL 1.4430
10
1.4677
240
1.4394
10
1.4403
10
1.4476
250
1.4209
10
1.4236
10
1.4249
10
1.4472
209
1.4177
10
1.4175
10
1.4277
8
1.4296
9
1.4504
220
1.4168
127
1.3541
3
1.4404
152
1.4041
85
1.3543
3
  1.3484
1
1.3539
2
   
B2PLYP 1.4803
202
1.4614
202
1.4617
202
1.4621
202
1.4968
1724
1.4536
202
1.4502
220
1.4532
202
1.4529
202
1.4523
331
1.3793
2
  1.4500
201
1.4573
202
1.4828
1753
  1.4459
151
1.4463
240
      1.3600
1
   
B2PLYP=FULL 1.4793
199
1.4576
221
1.4609
199
1.4615
199
1.4504
221
1.4525
199
1.4511
221
1.4521
199
1.4522
199
1.4498
199
    1.4493
199
1.4563
199
1.4472
199
  1.4449
149
1.4320
139
      1.3591
1
   
B2PLYP=FULLultrafine 1.5049
30
1.4874
30
1.4880
30
1.4844
30
1.4835
1103
1.4756
30
1.4768
30
1.4756
30
1.4759
30
1.4743
30
    1.4735
30
1.4787
30
1.4712
30
  1.4611
22
1.4633
19
      1.3591
1
   
Configuration interaction CID 1.3986
23
1.4579
892
1.4602
811
1.4605
813
1.4568
1347
1.4530
36
1.4540
20
1.4513
758
1.4149
34
1.3552
20
1.4097
10
1.4180
8
1.4207
9
1.4327
14
1.4183
11
1.3436
3
1.4243
10
1.4100
10
1.1917
1
  1.3356
1
1.3217
1
   
CISD 1.4084
24
1.4592
880
1.4613
815
1.4613
817
1.4663
1296
1.4872
25
1.4468
18
1.4509
779
1.4154
34
1.3647
19
1.4106
10
1.4187
8
1.4217
9
1.4335
14
1.4192
11
1.3446
3
1.4251
10
1.4108
10
1.1932
1
  1.3369
1
1.3230
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.4593
122
1.4938
1527
1.4782
886
1.4753
923
1.4635
1207
1.4540
924
1.4533
832
1.4608
982
1.4525
824
1.4459
624
1.4184
10
1.4265
8
1.4454
399
1.4617
818
1.4366
504
1.3541
4
1.4544
244
1.4354
241
1.2817
2
  1.3451
1
1.3482
2
   
QCISD(T) 1.4481
10
1.4648
13
1.4526
11
1.4517
11
1.4428
496
1.4335
11
1.4070
17
1.4472
37
1.4034
34
1.4235
10
1.4225
10
1.4310
8
1.4344
199
1.4475
297
1.4133
197
1.3560
3
1.4250
187
1.3940
109
1.3565
3
  1.3503
1
1.3537
2
   
QCISD(T)=FULL         1.4472
103
  1.4466
93
            1.4509
97
1.3886
51
1.3371
10
1.4297
70
1.3701
33
1.3292
8
    1.3681
1
   
QCISD(TQ) 1.4488
10
1.4425
10
1.4295
9
1.4317
9
1.4273
35
1.4245
10
1.3892
28
1.4163
9
1.4285
10
1.4240
8
1.4228
8
1.4337
2
1.4839
6
1.4341
32
1.3629
16
1.3026
7
1.3928
28
1.3150
9
1.3267
2
         
QCISD(TQ)=FULL         1.3917
18
  1.3575
12
            1.3867
20
1.3360
9
1.2915
4
1.3579
15
1.3214
7
1.3582
2
         
Coupled Cluster CCD 1.4583
117
1.4723
922
1.4748
857
1.4734
903
1.4699
1465
1.4556
850
1.4541
783
1.4572
864
1.4428
571
1.4374
523
1.4156
10
1.4249
8
1.4425
400
1.4630
773
1.4295
408
1.3523
4
1.4348
272
1.4080
187
1.2797
2
  1.3985
5
1.3819
6
   
CCSD 1.4477
10
1.4609
13
1.4485
11
1.4484
11
1.4476
671
1.4298
11
1.4020
17
1.4014
16
1.3799
23
1.4563
149
1.4179
10
1.4260
8
1.4396
276
1.4569
369
1.4420
384
1.3388
19
1.4385
157
1.4338
184
1.2953
12
  1.3445
1
1.3475
2
   
CCSD=FULL 1.4474
10
1.4389
10
1.4389
10
1.4402
10
1.4513
406
1.4194
10
1.4217
10
1.4226
10
1.4228
10
1.4551
157
1.4144
10
1.3757
5
1.4401
271
1.4499
319
1.4314
317
1.3356
19
1.4397
156
1.4280
179
1.2906
12
  1.3435
1
1.3279
1
   
CCSD(T) 1.4482
10
1.4499
14
1.4524
11
1.4516
11
1.4462
538
1.4515
70
1.3816
21
1.4509
44
1.3735
31
1.3988
12
1.4065
11
1.4307
8
1.4426
213
1.4463
327
1.4063
212
1.3435
22
1.4237
204
1.3782
120
1.3488
21
  1.3511
10
1.3256
10
   
CCSD(T)=FULL 1.4479
10
1.4423
10
1.4423
10
1.4432
10
1.4401
337
1.4228
10
1.4253
10
1.4348
8
1.4268
10
1.4193
10
1.4186
10
1.4270
8
1.4341
214
1.4519
268
1.4113
162
1.3635
27
1.4342
158
1.3937
86
1.3403
20
  1.3500
10
1.3361
11
1.3912
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-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 1.4812
1932
1.4767
1908
1.4737
1940
1.4677
1915
1.4682
1936
1.4681
1940
ROHF 1.4195
2
1.4140
2
1.4099
2
1.4001
2
1.4037
2
1.4034
2
density functional LSDA 1.4554
10
1.4478
10
1.4423
10
1.4313
10
1.4282
10
1.4280
10
SVWN 1.4554
10
1.4478
10
1.4423
10
1.4313
10
1.4282
10
1.4280
10
BLYP 1.4654
10
1.4571
10
1.4536
10
1.4420
10
1.4488
10
1.4491
10
B1B95 1.4891
1247
1.4833
1241
1.4697
44
1.4711
38
1.4630
44
1.4630
44
B3LYP 1.4951
1935
1.4887
1904
1.4866
1930
1.4791
1894
1.4797
1923
1.4802
1909
B3LYPultrafine 1.4867
13
1.4778
13
1.4761
13
1.4651
13
1.4702
13
1.4704
13
B3PW91 1.4511
10
1.4437
10
1.4386
10
1.4278
10
1.4336
10
1.4337
10
mPW1PW91 1.4487
10
1.4413
10
1.4361
10
1.4255
10
1.4313
10
1.4314
10
M06-2X 1.4480
10
1.4418
10
1.4336
10
1.4236
10
1.4318
10
1.4317
10
PBEPBE 1.4587
10
1.4511
10
1.4461
10
1.4354
10
1.4420
10
1.4423
10
PBEPBEultrafine 1.4587
10
1.4511
10
1.4461
10
1.4354
10
1.4420
10
1.4423
10
PBE1PBE 1.4485
10
1.4412
10
1.4359
10
1.4255
10
1.4313
10
1.4313
10
HSEh1PBE 1.4489
10
1.4417
10
1.4365
10
1.4261
10
1.4313
10
1.4313
10
wB97X-D 1.5175
21
1.5117
21
1.5090
21
1.5027
21
1.5029
21
1.5029
21
Moller Plesset perturbation MP2 1.5086
1942
1.4857
1903
1.4992
1909
1.4766
1872
1.4936
1926
1.4933
1929
MP2=FULL 1.4725
10
1.4494
10
1.4565
10
1.4316
10
1.4543
10
1.4539
10
ROMP2 1.4359
2
1.4163
2
1.4212
2
1.3994
2
1.4180
2
1.4176
2
MP3 1.4719
10
1.4502
10
1.4556
10
1.4320
10
1.4530
10
1.4526
10
MP4 1.4763
10
1.4546
10
1.4607
10
1.4370
10
1.4578
10
1.4574
10
MP4=FULL 1.4763
10
1.4546
10
1.4607
10
1.4370
10
1.4575
10
1.4571
10
B2PLYP 1.4215
2
1.4114
2
1.4094
2
1.3961
2
1.4038
2
1.4038
2
Configuration interaction CID 1.4664
10
1.4451
10
1.4504
10
1.4270
10
1.4477
10
1.4473
10
CISD 1.4674
10
1.4460
10
1.4514
10
1.4280
10
1.4488
10
1.4483
10
Quadratic configuration interaction QCISD 1.4774
10
1.4539
10
1.4612
10
1.4359
10
1.4585
10
1.4581
10
QCISD(T) 1.4801
10
1.4571
10
1.4641
10
1.4394
10
1.4612
10
1.4608
10
QCISD(TQ) 1.4807
10
1.4575
10
1.4644
10
1.4395
10
1.4617
10
1.4612
10
Coupled Cluster CCD 1.4745
10
1.4511
10
1.4582
10
1.4329
10
1.4555
10
1.4550
10
CCSD 1.4772
10
1.4535
10
1.4608
10
1.4354
10
1.4582
10
1.4577
10
CCSD=FULL 1.4772
10
1.4535
10
1.4608
10
1.4354
10
1.4579
10
1.4573
10
CCSD(T) 1.4801
10
1.4570
10
1.4640
10
1.4391
10
1.4611
10
1.4607
10
CCSD(T)=FULL 1.4801
10
1.4570
10
1.4640
10
1.4391
10
1.4608
10
1.4603
10
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.