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

Comparison of levels of theory for P-O


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 1.4817
12
PM3 1.5076
12
PM6 1.5309
25
composite G2 1.5045
23
G3 1.5033
23
G3B3 1.5381
25
G3MP2 1.4557
1
G4 1.5135
25
CBS-Q 1.5024
23

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 1.6040
22
1.5748
25
1.5041
25
1.6091
25
1.5000
26
1.4984
25
1.5141
20
1.4913
25
1.4964
23
1.4850
25
1.4279
5
1.5050
26
1.5422
26
1.5161
25
1.4904
25
1.4701
12
1.5196
25
1.4871
19
1.4699
12
1.4447
2
1.5038
12
1.4391
3
1.4678
1
1.4337
2
1.4343
2
ROHF     1.5318
1
1.5477
1
1.4557
1
1.4557
1
1.4557
1
1.4485
1
1.4475
1
  1.4371
1
1.4581
1
  1.4699
1
1.4467
1
1.4395
1
1.4728
1
1.4459
1
1.4393
1
1.4444
2
1.4326
2
1.4332
2
1.4672
1
1.4332
2
1.4338
2
density functional LSDA 1.6380
23
1.5686
14
1.5390
22
1.6381
23
1.5376
23
1.5398
22
1.5425
22
1.5306
23
1.5336
22
1.5225
22
  1.5813
8
  1.5593
22
1.5308
22
1.4641
4
1.5620
22
1.5211
8
1.4616
4
1.4979
1
1.5614
4
1.4793
2
1.5139
1
1.4820
1
1.4817
1
BLYP 1.6674
22
1.6304
25
1.5582
25
1.6641
25
1.5858
26
1.5574
25
1.5608
25
1.5511
25
1.5554
23
1.5432
23
1.4899
2
1.5915
10
1.4829
1
1.5771
25
1.5480
25
  1.5199
5
1.4997
2
  1.5063
2
1.5667
5
1.4924
3
1.5327
1
1.4915
2
1.4922
2
B1B95 1.6047
19
1.4774
1
1.5198
19
1.6191
19
1.5175
19
1.5179
19
1.5191
19
1.5105
19
1.5111
19
1.5035
19
1.4550
1
1.5573
10
1.4570
1
1.5350
19
1.5091
19
1.4541
4
1.5377
19
1.5003
13
1.4521
4
1.4770
2
1.5373
5
1.4663
3
1.5012
1
1.4641
2
1.4646
2
B3LYP 1.6376
25
1.6068
25
1.5367
25
1.6388
25
1.5358
25
1.5355
25
1.5384
25
1.5291
25
1.5433
20
1.5191
25
1.4625
5
1.5407
26
1.5639
26
1.5545
25
1.5268
25
1.5079
12
1.5644
23
1.5309
23
1.5077
12
1.4847
2
1.5358
12
1.4735
3
1.5102
1
1.4714
2
1.4721
2
B3LYPultrafine   1.5626
2
    1.5397
23
1.4889
2
1.4937
5
1.4811
2
  1.4653
1
1.4697
2
1.5724
5
1.4634
1
1.5694
6
1.5114
11
  1.5769
6
1.5238
24
  1.4845
2
1.5462
5
1.4736
3
1.5103
1
1.4714
2
1.4721
2
B3PW91 1.6459
20
1.6042
25
1.5343
25
1.6350
25
1.5326
25
1.5324
25
1.5344
25
1.5257
25
1.5398
20
1.5171
25
1.4676
2
1.5646
10
1.4622
1
1.5513
25
1.5238
25
  1.4976
5
1.4732
2
  1.4826
2
1.5428
5
1.4714
3
1.5075
1
1.4694
2
1.4699
2
mPW1PW91 1.6329
21
1.5994
25
1.5420
20
1.6326
23
1.5283
25
1.5280
25
1.5301
25
1.5213
25
1.5258
23
1.5171
23
1.4637
2
1.5602
10
1.4585
1
1.5467
25
1.5257
23
  1.5566
13
1.5376
6
  1.4785
2
1.5390
5
1.4678
3
1.5029
1
1.4655
2
1.4660
2
M06-2X 1.6311
10
1.6152
10
1.5218
26
1.6555
9
1.5221
24
1.5571
9
1.5598
9
1.5517
9
1.5527
9
1.5357
10
1.4521
1
1.5633
9
1.4540
1
1.5746
9
1.5424
10
  1.5713
10
1.5344
6
  1.4713
2
1.5382
5
1.4654
3
1.4950
1
1.4619
2
1.4624
2
PBEPBE 1.6675
20
1.6272
23
1.5657
20
1.6692
20
1.5559
23
1.5557
23
1.5582
23
1.5490
23
1.5495
23
1.5395
23
1.4783
5
1.5845
10
1.5728
26
1.5752
23
1.5468
23
1.4792
4
1.6013
10
1.5539
7
1.4767
4
1.5032
2
1.5614
5
1.4894
3
1.5285
1
1.4884
2
1.4890
2
PBEPBEultrafine   1.5829
2
    1.5358
11
1.5068
2
1.5073
2
1.4989
2
  1.4832
1
1.4867
2
1.5875
5
1.4808
1
1.5851
6
1.5590
6
  1.5927
6
1.5615
6
  1.5033
2
1.5614
5
1.4894
3
1.5287
1
1.4885
2
1.4891
2
PBE1PBE 1.6176
6
1.4814
1
1.5473
6
1.6655
5
1.5188
22
1.5452
6
1.5599
5
1.5487
5
1.5500
5
1.5302
6
1.4575
1
1.5627
5
1.4594
1
1.5624
6
1.5475
5
  1.5813
5
1.5382
6
  1.4795
2
1.5396
5
1.4687
3
1.5038
1
1.4663
2
1.4669
2
HSEh1PBE 1.6460
10
1.6010
24
1.5543
10
1.6669
9
1.5283
24
1.5553
10
1.5299
24
1.5560
9
1.5571
9
1.5402
10
1.4578
1
1.5617
10
1.4598
1
1.5739
10
1.5194
24
  1.5858
9
1.5505
5
  1.4799
2
1.5402
5
1.4690
3
1.5044
1
1.4667
2
1.4672
2
TPSSh 1.5470
2
1.6476
5
1.5700
5
1.6762
5
1.5781
26
1.5670
5
1.5790
26
1.5607
5
1.4858
2
1.5669
26
1.4743
2
1.5739
5
1.4686
1
1.5852
5
1.5720
26
1.4766
2
1.5926
5
1.5601
5
1.4768
2
1.4897
2
1.5488
5
1.4771
3
1.5147
1
1.4759
2
1.4764
2
wB97X-D 1.5319
2
1.5512
2
1.5720
26
1.5706
2
1.5691
26
1.4797
2
1.5699
26
1.4720
2
1.5646
26
1.4665
2
1.4617
2
1.5721
26
1.4560
1
1.5704
26
1.5635
26
1.4638
2
1.4973
2
1.5638
26
1.4637
2
1.4764
2
1.4624
2
1.4629
2
1.5003
1
1.4634
2
1.4639
2
B97D3 1.5602
2
1.6261
26
1.5127
2
1.6012
2
1.5805
26
1.5022
2
1.5819
26
1.4941
2
1.5762
26
1.4864
2
1.5687
26
1.5044
2
1.4738
1
1.5173
2
1.5745
26
1.4835
2
1.5193
2
1.5366
26
1.4834
2
1.4982
2
1.4814
2
1.4819
2
1.5251
1
1.4825
2
1.4831
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 aug-cc-pCVTZ
Moller Plesset perturbation MP2 1.6404
20
1.6120
25
1.5421
25
1.6420
25
1.5780
26
1.5403
25
1.5457
25
1.5701
26
1.5328
23
1.5240
25
1.4814
2
1.5374
26
1.5660
26
1.5571
25
1.5328
24
1.5371
7
1.5781
23
1.5168
12
1.5381
7
1.4871
2
1.5293
14
1.4849
3
1.5350
1
1.4822
2
1.4853
2
MP2=FULL 1.6403
20
1.6184
23
1.5490
22
1.6578
22
1.5393
25
1.5388
25
1.5444
25
1.5275
25
1.5415
20
1.5327
20
1.4792
2
1.5665
10
1.4730
1
1.5626
23
1.5306
23
1.5336
7
1.5761
15
1.5224
8
1.5332
7
1.4823
2
1.5253
14
1.4800
3
1.5346
1
1.4800
2
1.4828
2
ROMP2 1.5610
1
1.5310
1
  1.6321
1
1.5169
1
1.5169
1
1.5181
1
1.5035
1
1.5035
1
1.4980
1
1.4913
1
1.5180
1
  1.5318
1
1.5008
1
  1.5397
1
    1.5129
1
1.4927
1
1.4954
1
1.5296
1
1.4931
1
1.4958
1
MP3         1.5290
23
  1.5705
26
      1.4557
2
1.5582
5
1.4516
1
1.5919
4
1.5425
5
        1.4732
2
1.5343
5
1.4630
3
1.4817
1
1.4577
2
1.4598
2
MP3=FULL   1.5532
2
1.4864
2
1.5744
2
1.5692
26
1.4703
2
1.5316
13
1.4604
2
1.4604
2
1.4596
2
1.4539
2
1.5575
5
1.4498
1
1.5686
5
1.5393
5
  1.4975
2
1.4623
2
  1.4726
2
1.5309
5
1.4585
3
1.4817
1
1.4557
2
1.4576
2
MP4   1.6764
19
    1.5655
20
    1.4915
2
1.5573
14
  1.5013
1
1.5919
5
  1.6031
5
1.5449
21
  1.6178
5
1.5731
5
    1.5753
4
1.4962
2
1.5521
1
1.5003
1
1.5031
1
MP4=FULL   1.7216
5
    1.5866
5
      1.5859
4
  1.4993
1
    1.6015
5
1.5639
5
  1.6149
5
1.5681
5
    1.5717
4
1.4918
2
1.5517
1
1.4988
1
1.5015
1
B2PLYP 1.5575
2
1.5652
1
1.5068
2
1.6235
2
1.5134
16
1.4858
1
1.4982
2
1.4753
1
1.4870
2
1.4755
2
1.4759
2
1.4898
1
1.4692
1
1.5009
1
1.5734
18
  1.5171
2
1.4805
2
  1.4927
2
1.4766
2
1.4783
2
1.5206
1
1.4774
2
1.4790
2
B2PLYP=FULL 1.5576
2
1.5594
2
1.5067
2
1.6235
2
1.4893
2
1.4965
2
1.4904
2
1.4868
2
1.4868
2
1.4798
2
1.4753
2
1.4998
2
1.4685
1
1.5119
2
1.4841
2
  1.5166
2
1.4850
2
  1.4925
2
1.4756
2
1.4768
2
1.5205
1
1.4768
2
1.4783
2
B2PLYP=FULLultrafine 1.5576
2
1.5725
2
1.5067
2
1.6234
2
1.4855
5
1.4966
2
1.4980
2
1.4868
2
1.4868
2
1.4798
2
1.4753
2
1.4999
2
1.4686
1
1.5120
2
1.4841
2
  1.5167
2
1.4850
2
  1.4924
2
1.4756
2
1.4768
2
1.5206
1
1.4768
2
1.4783
2
Configuration interaction CID   1.5974
22
1.5277
22
1.6373
20
1.5182
25
    1.5122
23
    1.4510
2
  1.4449
1
1.4768
1
1.4508
1
        1.4695
2
1.5290
5
1.4580
3
1.4814
1
1.4529
2
1.4546
2
CISD   1.6020
22
1.5307
22
1.6423
20
1.5200
25
    1.5156
22
    1.4532
2
  1.4465
1
1.4794
1
1.4524
1
        1.4723
2
1.5308
5
1.4599
3
1.4827
1
1.4552
2
1.4567
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 aug-cc-pCVTZ
Quadratic configuration interaction QCISD   1.6167
25
1.5450
22
1.6668
22
1.5417
23
1.5431
22
1.5472
22
1.5287
23
1.5285
21
1.5323
18
1.4688
2
1.5648
10
1.4631
1
1.5483
19
1.5239
14
  1.5884
10
1.5411
6
  1.4894
2
1.5431
5
1.4742
3
1.5200
1
1.4708
2
1.4729
2
QCISD(T)         1.5509
22
    1.5002
2
    1.4867
1
1.5798
9
  1.5679
13
1.5240
9
  1.5644
9
1.5267
9
  1.5093
1
1.5702
4
1.4870
2
1.5222
1
1.4894
1
1.4912
1
QCISD(T)=FULL         1.5106
1
  1.5124
1
      1.4843
1
    1.5238
1
1.4938
1
1.4849
1
1.5303
1
1.4933
1
1.4844
1
1.5088
1
1.4855
1
1.4851
1
1.5222
1
1.4872
1
1.4887
1
QCISD(TQ)         1.5273
1
  1.5306
1
      1.4813
1
    1.5411
1
1.4913
1
1.4826
1
1.5515
1
1.4926
1
1.4829
1
           
QCISD(TQ)=FULL         1.5265
1
  1.5296
1
      1.4792
1
    1.5401
1
1.4885
1
1.4796
1
1.5499
1
1.4877
1
             
Coupled Cluster CCD   1.6063
22
1.5355
22
1.6441
22
1.5288
25
1.5354
22
1.5397
22
1.5214
23
1.5323
18
1.5271
18
1.4606
2
1.5576
10
1.4560
1
1.5453
17
1.5181
14
  1.5555
14
1.5052
10
  1.4768
2
1.5374
5
1.4671
3
1.5203
1
1.4624
2
1.4645
2
CCSD         1.5324
25
1.4792
1
1.4815
1
1.4718
3
1.4649
1
1.4682
2
1.4648
2
1.5545
6
1.4595
1
1.5773
10
1.5441
10
1.5408
5
1.5795
6
1.5383
6
1.5155
4
1.4847
2
1.5406
5
1.4707
3
1.5109
1
1.4668
2
1.4688
2
CCSD=FULL         1.5499
6
        1.4654
2
1.4626
2
1.5535
6
1.4574
1
1.5668
6
1.5316
6
1.5373
5
1.5771
6
1.5334
6
1.5541
4
1.4834
2
1.5368
5
1.4658
3
1.5092
1
1.4643
2
1.4660
2
CCSD(T)         1.5430
16
1.5071
2
1.4913
1
1.4881
2
  1.4920
1
1.4847
1
1.5874
8
  1.5669
14
1.5322
15
1.5698
4
1.5653
10
1.5238
11
1.5717
4
  1.5691
4
1.4855
2
  1.4872
1
1.4890
1
CCSD(T)=FULL         1.5615
10
          1.4825
1
1.5750
9
  1.5912
9
1.5554
5
1.5664
4
1.6012
9
1.5582
5
1.5665
4
  1.5651
4
1.4805
2
  1.4850
1
1.4865
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 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         1.6142
25
1.5157
25
1.6116
25
1.5147
25
1.5998
25
1.5929
25
density functional B1B95         1.5831
4
1.4948
6
       
B3LYP         1.6478
25
1.5525
25
1.6445
25
1.5527
25
1.6325
25
1.6247
25
wB97X-D         1.5769
2
1.4961
2
1.5727
2
1.4960
2
1.5639
2
1.5529
2
Moller Plesset perturbation MP2         1.6543
25
1.5606
25
1.6504
25
1.5603
25
1.6484
25
1.6308
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.