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 N-F


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 1.3162
19
PM3 1.3239
19
PM6 1.3888
35
composite G2 1.3317
27
G3 1.3336
30
G3B3 1.4049
33
G3MP2 1.3120
3
G4 1.3818
35
CBS-Q 1.3247
30

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 cc-pCVDZ cc-pCVTZ
hartree fock HF 1.4044
33
1.4218
33
1.4225
33
1.4054
33
1.3560
34
1.3560
33
1.3838
20
1.3502
33
1.3503
33
1.3468
33
1.3200
15
1.3583
35
1.3721
34
1.3528
33
1.3546
33
1.3964
19
1.3630
33
1.3592
33
1.4070
16
1.3496
1
1.3441
1
1.3461
3
1.3404
3
ROHF 1.4410
6
1.5280
11
1.5280
11
1.5153
9
1.4274
14
1.4559
11
1.4682
12
1.4566
11
1.4901
9
1.4051
6
      1.4408
12
1.4517
12
1.5091
9
1.5179
9
1.5160
9
1.5153
9
1.3496
1
1.3441
1
1.3478
1
1.3439
1
density functional LSDA 1.4395
33
1.4530
32
1.4542
33
1.4508
33
1.3938
33
1.3939
33
1.4020
33
1.3957
33
1.3958
33
1.3825
33
1.2875
1
1.3209
6
  1.3948
33
1.3936
33
1.3986
9
1.3993
33
1.4044
19
1.3964
8
1.4185
1
1.4298
1
1.4141
1
1.4282
1
BLYP 1.4758
33
1.4945
33
1.4954
33
1.5006
33
1.4334
35
1.4440
33
1.4582
33
1.4486
33
1.4488
33
1.4320
33
1.3341
1
1.3722
6
  1.4459
33
1.4482
33
  1.4218
20
1.4003
7
  1.5027
1
1.5261
1
1.4976
1
1.5230
1
B1B95 1.4359
33
1.4519
32
1.4528
33
1.4496
33
1.3888
33
1.3906
33
1.4002
33
1.3913
33
1.3914
33
1.3819
33
1.2883
1
1.3072
6
  1.3931
33
1.3886
33
1.3830
10
1.3955
33
1.4064
25
1.3790
9
1.4061
1
1.4071
1
1.4022
1
1.4060
1
B3LYP 1.4476
33
1.4634
33
1.4642
33
1.4633
33
1.4082
33
1.4082
33
1.4177
33
1.4086
33
1.4070
22
1.3965
33
1.3878
15
1.4076
35
1.4076
34
1.4089
33
1.4081
33
1.4501
15
1.4117
30
1.3836
30
1.4427
16
1.4334
1
1.4422
1
1.4204
3
1.4252
3
B3LYPultrafine   1.3684
6
    1.4082
33
1.3172
6
1.3601
9
1.3188
6
    1.3029
1
1.3276
6
  1.3191
6
1.3761
19
  1.3269
6
1.3913
35
  1.4338
1
1.4423
1
1.4298
1
1.4405
1
B3PW91 1.4423
22
1.4565
33
1.4573
33
1.4549
33
1.3987
33
1.3988
33
1.4066
33
1.3979
33
1.3974
22
1.3879
33
1.2934
1
1.3157
6
  1.3992
33
1.3973
33
  1.3680
20
1.3682
12
  1.4177
1
1.4213
1
1.4139
1
1.4197
1
mPW1PW91 1.4368
22
1.4506
33
1.4467
22
1.4475
33
1.3899
33
1.3900
33
1.3988
33
1.3892
33
1.3894
33
1.3805
33
1.2884
1
1.3074
6
  1.3914
33
1.3865
30
  1.3993
23
1.4215
9
  1.4055
1
1.4074
1
1.4021
1
1.4060
1
M06-2X 1.3532
6
1.3510
6
1.4413
35
1.3393
6
1.3560
32
1.2945
6
1.3014
6
1.2929
6
1.2935
6
1.3501
12
1.2891
1
1.2988
6
  1.2947
6
1.3585
12
  1.2984
6
1.3606
12
  1.3907
1
1.3957
1
1.3877
1
1.3954
1
PBEPBE 1.4634
22
1.4823
33
1.4843
19
1.4840
19
1.4267
33
1.4268
33
1.4376
33
1.4273
33
1.4275
33
1.4152
33
1.4066
15
1.3507
6
1.4167
34
1.4303
25
1.4280
33
1.4172
10
1.4535
10
1.4383
18
1.4163
10
1.4698
1
1.4806
1
1.4652
1
1.4778
1
PBEPBEultrafine   1.3864
6
    1.3900
20
1.3351
6
1.3529
6
1.3399
6
    1.3168
1
1.3508
6
  1.3391
6
1.3399
6
  1.3493
6
1.3457
6
  1.4703
1
1.4808
1
1.4658
1
1.4780
1
PBE1PBE 1.3614
6
1.3360
5
1.3600
6
1.3511
6
1.3631
32
1.2996
6
1.3095
6
1.2987
6
1.2995
6
1.2905
6
1.2876
1
1.3064
6
  1.3011
6
1.2993
6
  1.3063
6
1.3021
6
  1.4026
1
1.4041
1
1.3994
1
1.4028
1
HSEh1PBE 1.3626
6
1.4304
31
1.3614
6
1.3529
6
1.3669
31
1.3014
6
1.3728
31
1.3008
6
1.3015
6
1.2917
6
1.2886
1
1.3085
6
  1.3028
6
1.3642
31
  1.3082
6
1.3041
6
  1.4059
1
1.4080
1
1.4025
1
1.4065
1
TPSSh 1.3782
6
1.3744
6
1.3789
6
1.3743
6
1.4162
35
1.3220
6
1.4202
35
1.3236
6
1.3244
6
1.4107
35
1.3062
1
1.3318
6
  1.3252
6
1.4142
35
1.3793
2
1.3320
6
1.3270
6
1.3811
2
1.4435
1
1.4464
1
1.4396
1
1.4449
1
wB97X-D 1.3644
6
1.3552
6
1.4436
35
1.3493
6
1.4017
35
1.3004
6
1.4052
35
1.2995
6
1.4004
35
1.2907
6
1.2880
1
1.4027
35
  1.4037
35
1.3996
35
1.3469
2
1.3058
6
1.3997
35
1.3474
2
1.4016
1
1.4050
1
1.3980
1
1.4037
1
B97D3 1.3923
6
1.4624
35
1.3929
6
1.3919
6
1.4234
35
1.3357
6
1.4283
35
1.3399
6
1.4231
35
1.3257
6
1.4147
34
1.3503
6
  1.3400
6
1.4223
35
1.4046
2
1.3498
6
1.4274
35
1.4084
2
1.4808
1
1.4882
1
1.4752
1
1.4856
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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.4246
22
1.4598
33
1.4603
33
1.4570
30
1.4135
35
1.4036
33
1.4223
33
1.4181
35
1.4030
30
1.3892
33
1.2934
1
1.3994
35
1.3989
34
1.3984
33
1.3835
30
1.4438
14
1.4142
30
1.4107
26
1.5393
9
1.4385
1
1.4310
1
1.4324
3
1.4256
3
MP2=FULL 1.4292
21
1.4537
30
1.4514
19
1.4601
19
1.4093
33
1.4024
33
1.4212
33
1.4019
30
1.4009
19
1.3925
25
1.2900
1
1.3302
6
  1.3938
30
1.3990
25
1.4412
14
1.4197
21
1.4103
25
1.4848
11
1.4383
1
1.4256
1
1.4317
3
1.4234
3
ROMP2 1.5231
9
1.5375
9
1.5376
9
1.5146
6
1.5066
9
1.5066
9
1.5394
9
1.4993
9
1.4993
9
1.4879
9
      1.5051
9
1.6135
6
1.4407
6
1.5368
9
1.6157
3
  1.4383
1
1.4310
1
1.4346
1
1.4303
1
MP3         1.3898
33
  1.4057
35
      1.2884
1
1.2992
6
  1.2990
6
1.2884
6
        1.4014
1
1.3882
1
1.3974
1
1.3879
1
MP3=FULL   1.3639
6
1.3680
6
1.3619
6
1.4037
35
1.3032
6
1.4091
35
1.2891
6
1.2894
6
1.2820
6
1.2853
1
1.2985
6
  1.2986
6
1.2847
6
  1.3059
6
1.2869
6
  1.4011
1
1.3836
1
1.3966
1
1.3858
1
MP4   1.4687
19
    1.3990
24
    1.3213
1
1.4786
13
  1.3047
1
1.3489
6
  1.3362
6
1.4458
20
  1.3612
6
1.3407
6
  1.4661
1
1.4562
1
1.4619
1
1.4559
1
MP4=FULL   1.4019
6
    1.3363
6
      1.3294
6
  1.3011
1
    1.3357
6
1.4206
3
  1.3602
6
1.3343
6
  1.4662
1
1.4502
1
1.4613
1
1.4541
1
B2PLYP 1.3695
6
1.3740
6
1.3784
6
1.3804
6
1.3877
32
1.3202
6
1.3442
9
1.3186
6
1.3193
6
1.3663
12
1.3010
1
1.3307
6
  1.3212
6
1.4115
35
  1.3339
6
1.3556
12
  1.4428
1
1.4474
1
1.4387
1
1.4460
1
B2PLYP=FULL 1.3695
6
1.3786
9
1.3784
6
1.3803
6
1.3256
9
1.3199
6
1.3388
9
1.3183
6
1.3190
6
1.3060
6
1.3000
1
1.3304
6
  1.3211
6
1.3179
6
  1.3336
6
1.3242
6
  1.4428
1
1.4458
1
1.4384
1
1.4454
1
B2PLYP=FULLultrafine 1.3695
6
1.3740
6
1.3784
6
1.3803
6
1.3768
19
1.3199
6
1.3381
6
1.3183
6
1.3190
6
1.3061
6
1.3000
1
1.3304
6
  1.3211
6
1.3179
6
  1.3337
6
1.3242
6
  1.4429
1
1.4459
1
1.4386
1
1.4455
1
Configuration interaction CID   1.4399
19
1.4409
19
1.3999
16
1.3770
33
    1.3907
17
                      1.3875
1
1.3729
1
1.3845
1
1.3724
1
CISD   1.4454
19
1.4464
19
1.4059
16
1.3802
31
    1.3767
19
    1.2803
1
                1.3919
1
1.3761
1
1.3888
1
1.3756
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 cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   1.4763
33
1.4765
19
1.4455
16
1.4106
30
1.4135
19
1.4260
23
1.3904
30
1.3915
28
1.4004
25
1.2979
1
1.3140
6
  1.4010
26
1.4038
26
  1.4302
12
1.3693
12
  1.4305
1
1.4129
1
1.4267
1
1.4126
1
QCISD(T)         1.4276
23
    1.3172
7
    1.3072
1
1.3298
6
  1.4316
19
1.4321
19
  1.3882
16
1.3712
16
  1.4531
1
1.4368
1
1.4481
1
1.4368
1
QCISD(T)=FULL         1.3274
6
  1.4460
3
      1.3033
1
    1.3248
6
1.3949
3
1.3702
2
1.3382
6
1.3157
6
1.3729
2
1.4530
1
1.4313
1
1.4472
1
1.4338
1
QCISD(TQ)         1.3360
1
  1.3389
1
      1.3068
1
    1.3216
1
1.3103
1
  1.3320
1
1.3125
1
         
QCISD(TQ)=FULL         1.3339
1
  1.3369
1
      1.3029
1
    1.3208
1
1.3049
1
  1.3305
1
           
Coupled Cluster CCD   1.4506
19
1.4515
19
1.4143
16
1.3991
33
1.3967
19
1.4056
22
1.4006
17
1.4064
16
1.3804
20
1.2905
1
1.3040
6
  1.3870
23
1.3821
23
  1.4013
22
1.3933
23
  1.4099
1
1.3953
1
1.4398
2
1.4244
2
CCSD         1.4067
33
    1.3139
1
  1.3570
12
1.2964
1
1.3098
6
  1.4146
9
1.4165
15
1.3501
2
1.3176
6
1.3655
12
1.3518
2
1.4213
1
1.4050
1
1.4176
1
1.4047
1
CCSD=FULL         1.3739
12
        1.3531
12
1.2927
1
1.3089
6
  1.3082
6
1.3587
12
1.3467
2
1.3167
6
1.3616
12
1.3476
2
1.4209
1
1.3998
1
1.4164
1
1.4021
1
CCSD(T)         1.4336
28
1.3524
10
1.4410
3
1.3145
7
1.3139
6
1.3034
6
1.3115
2
1.3263
6
  1.3868
14
1.3700
22
1.3477
3
1.3809
17
1.4087
19
1.3504
3
1.4455
1
1.4297
1
1.4291
3
1.4158
3
CCSD(T)=FULL         1.4584
16
          1.3021
1
1.4172
3
  1.4250
11
1.4129
11
1.3638
4
1.4384
10
1.3132
7
1.3463
3
1.4454
1
1.4243
1
1.4283
3
1.4139
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 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         1.4117
33
1.3690
33
1.4104
33
1.3685
33
1.4104
33
1.4104
33
density functional B1B95         1.4559
13
1.3885
14
       
B3LYP         1.4719
33
1.4211
33
1.4711
33
1.4209
33
1.4698
33
1.4698
33
wB97X-D         1.3595
6
1.3138
6
1.3585
6
1.3130
6
1.3575
6
1.3581
6
Moller Plesset perturbation MP2         1.4894
33
1.4178
33
1.4992
30
1.4187
33
1.4913
33
1.5041
30
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.