National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for C-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 1.4007
98
PM3 1.3339
91
PM6 1.3406
201
composite G2 1.3186
191
G3 1.3208
197
G3B3 1.3422
222
G3MP2 1.3075
12
G4 1.3304
193
CBS-Q 1.3188
190

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(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.3620
201
1.3465
209
1.3481
209
1.3588
209
1.3171
233
1.3167
209
1.3148
164
1.3115
212
1.3114
202
1.3059
203
1.3086
66
1.3136
241
1.3157
209
1.3089
209
1.3033
46
1.3192
179
1.3094
170
1.2954
35
1.3551
10
1.2927
4
1.2834
4
1.3132
14
ROHF 1.3463
8
1.3378
40
1.3408
40
1.3530
36
1.3081
40
1.3081
40
1.3091
40
1.3024
40
1.3044
36
1.2934
8
  1.2954
10
1.3070
40
1.2998
40
1.2905
16
1.3049
19
1.2932
19
1.2898
16
       
density functional LSDA 1.3748
201
1.3560
200
1.3561
200
1.3692
199
1.3288
199
1.3291
198
1.3345
198
1.3276
202
1.3281
198
1.3197
184
  1.3274
72
1.3298
198
1.3264
198
1.3679
4
1.3348
168
1.3245
70
1.3055
7
       
SVWN   1.3589
179
    1.3328
177
1.3282
72
1.3379
179
1.3268
75
1.3273
72
1.3188
72
  1.3314
178
1.3288
72
1.3254
72
  1.3342
62
1.3273
56
         
BLYP 1.4022
197
1.3817
205
1.3839
198
1.3997
204
1.3646
242
1.3574
205
1.3652
205
1.3579
201
1.3576
198
1.3461
199
  1.3591
72
1.3588
205
1.3559
205
  1.3752
75
1.3610
36
         
B1B95 1.3780
199
1.3610
208
1.3611
208
1.3738
208
1.3290
205
1.3320
208
1.3361
208
1.3298
211
1.3291
203
1.3220
197
  1.3269
76
1.3321
208
1.3271
209
1.3409
7
1.3375
164
1.3384
135
1.3307
7
       
B3LYP 1.3855
203
1.3658
209
1.3676
209
1.3816
209
1.3402
208
1.3403
209
1.3459
209
1.3388
209
1.3388
160
1.3305
215
1.3333
47
1.3418
241
1.3409
209
1.3374
205
1.3316
40
1.3469
161
1.3461
206
1.3235
35
1.3823
10
1.3194
4
1.3105
4
1.3421
14
B3LYPultrafine   1.3686
40
    1.3407
194
1.3422
40
1.3558
58
1.3411
40
      1.3418
40
1.3418
62
1.3434
99
  1.3482
52
1.3356
185
         
B3PW91 1.3828
154
1.3640
196
1.3656
196
1.3787
196
1.3365
196
1.3365
196
1.3412
189
1.3343
199
1.3346
147
1.3265
190
  1.3335
72
1.3368
196
1.3325
196
  1.3501
75
1.3580
53
         
mPW1PW91 1.3783
165
1.3603
205
1.3627
169
1.3743
208
1.3326
217
1.3324
209
1.3363
209
1.3299
212
1.3299
202
1.3227
202
  1.3284
76
1.3325
209
1.3287
189
  1.3348
124
1.3269
72
         
M06-2X 1.3719
95
1.3589
95
1.3490
242
1.3694
95
1.3353
197
1.3305
95
1.3338
95
1.3283
98
1.3286
95
1.3270
120
  1.3274
76
1.3302
95
1.3326
120
  1.3340
68
1.3352
87
         
PBEPBE 1.3916
167
1.3749
207
1.3773
164
1.3910
161
1.3486
208
1.3490
207
1.3552
207
1.3481
210
1.3479
202
1.3390
199
1.3431
43
1.3477
76
1.3501
205
1.3468
204
1.3278
10
1.3564
84
1.3516
98
1.3191
10
      1.3471
14
PBEPBEultrafine   1.3782
40
    1.3523
130
1.3513
40
1.3584
40
1.3509
40
      1.3523
40
1.3509
62
1.3496
58
  1.3583
52
1.3517
48
         
PBE1PBE 1.3761
72
1.3605
72
1.3605
72
1.3717
76
1.3338
201
1.3306
76
1.3344
76
1.3280
79
1.3284
76
1.3215
76
  1.3281
76
1.3308
76
1.3264
76
  1.3356
66
1.3278
60
         
HSEh1PBE 1.3780
91
1.3627
200
1.3614
91
1.3744
91
1.3332
178
1.3329
91
1.3397
200
1.3309
91
1.3311
91
1.3238
91
  1.3304
72
1.3333
91
1.3319
200
  1.3380
64
1.3301
60
         
TPSSh 1.3848
13
1.3711
44
1.3738
44
1.3869
44
1.3559
219
1.3434
44
1.3586
219
1.3413
44
1.3471
13
1.3475
219
  1.3440
40
1.3440
44
1.3531
215
1.3900
1
1.3498
40
1.3429
36
1.3922
1
       
wB97X-D 1.4022
25
1.3911
25
1.3710
241
1.4047
25
1.3495
238
1.3601
25
1.3536
238
1.3599
25
1.3480
238
1.3511
25
  1.3497
238
1.3532
238
1.3461
238
1.3773
1
1.3679
25
1.3481
238
1.3786
1
       
B97D3 1.3942
3
1.3806
223
1.4042
3
1.4151
3
1.3611
220
1.3667
3
1.3826
3
1.3675
3
1.3594
220
1.3591
3
  1.3719
3
1.3679
3
1.3676
3
1.3942
1
1.3835
3
1.3583
216
1.3969
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.3796
167
1.3738
209
1.3752
209
1.3991
209
1.3574
245
1.3450
208
1.3510
209
1.3492
242
1.3346
202
1.3302
186
  1.3391
241
1.3401
209
1.3421
197
1.3074
13
1.3533
146
1.3485
127
1.2943
10
1.3780
10
1.3172
4
1.3062
4
1.3381
14
MP2=FULL 1.3797
159
1.3748
189
1.3764
168
1.4001
168
1.3517
209
1.3439
202
1.3499
202
1.3340
212
1.3339
160
1.3279
172
  1.3342
76
1.3401
189
1.3396
194
1.3037
12
1.3452
108
1.3326
93
1.2937
9
1.3750
10
1.3164
4
1.3042
4
1.3370
14
ROMP2 1.3593
14
1.3602
14
1.3602
14
1.3848
14
1.3288
14
1.3285
14
1.3323
14
1.3182
17
1.3159
14
1.3108
14
  1.3244
10
1.3236
14
1.3138
14
1.2139
1
1.3347
14
1.3141
7
1.2141
1
       
MP3         1.3379
197
  1.3532
219
        1.3299
40
1.3353
40
1.3256
40
               
MP3=FULL   1.4009
25
1.3993
25
1.4216
25
1.3521
215
1.3660
25
1.3545
212
1.3570
25
1.3567
25
1.3470
25
  1.3292
40
1.3347
40
1.3227
40
  1.3742
24
1.3343
11
         
MP4 1.3598
5
1.3801
149
1.3625
2
1.3771
2
1.3502
170
    1.3290
3
1.3413
119
1.2995
5
  1.3429
62
1.3455
62
1.3301
104
  1.3605
51
1.3397
33
         
MP4=FULL   1.3790
62
    1.3491
62
      1.3399
62
      1.3449
62
1.3340
51
  1.3595
52
1.3336
32
         
B2PLYP 1.3840
49
1.3703
49
1.3728
49
1.3905
49
1.3500
157
1.3430
49
1.3484
52
1.3393
49
1.3383
52
1.3384
74
  1.3407
47
1.3421
49
1.3528
191
  1.3526
39
1.3474
64
         
B2PLYP=FULL 1.3839
47
1.3666
52
1.3729
47
1.3906
47
1.3401
52
1.3429
47
1.3459
52
1.3393
47
1.3394
47
1.3304
47
  1.3404
47
1.3422
47
1.3367
47
  1.3526
37
1.3394
37
         
B2PLYP=FULLultrafine 1.4048
25
1.3993
25
1.3991
25
1.4180
25
1.3572
70
1.3683
25
1.3765
25
1.3661
25
1.3662
25
1.3561
25
  1.3679
25
1.3684
25
1.3635
25
  1.3783
25
1.3657
25
         
Configuration interaction CID 1.3426
1
1.3633
154
1.3651
141
1.3833
141
1.3304
194
    1.3215
149
1.2714
1
1.2850
5
                       
CISD 1.3422
1
1.3649
145
1.3662
141
1.3846
141
1.3317
180
    1.3228
144
1.2722
1
1.2856
5
                       
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(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.3785
13
1.3748
190
1.3778
154
1.3996
158
1.3483
185
1.3458
158
1.3508
163
1.3350
180
1.3325
171
1.3307
132
  1.3332
76
1.3378
161
1.3332
137
  1.3503
71
1.3380
81
         
QCISD(T)   1.4204
5
    1.3488
136
1.3324
1
1.3379
1
1.3594
31
1.3346
11
    1.3373
64
1.3422
104
1.3323
90
  1.3525
60
1.3197
28
         
QCISD(T)=FULL         1.3477
40
  1.3539
40
          1.3439
40
1.3328
40
1.3469
7
1.3574
35
1.3254
21
1.2894
4
       
QCISD(TQ)         1.3065
4
  1.3121
4
          1.3004
4
1.2914
4
1.3261
1
1.3154
4
1.2685
2
         
QCISD(TQ)=FULL         1.3049
4
  1.2796
3
          1.2713
3
1.2580
3
1.1992
1
1.3140
4
1.2016
1
         
Coupled Cluster CCD 1.3782
13
1.3721
158
1.3739
154
1.3948
158
1.3497
203
1.3427
155
1.3467
164
1.3313
163
1.3308
125
1.3234
118
  1.3293
76
1.3344
162
1.3249
123
  1.3427
85
1.3300
67
    1.3133
4
1.3001
4
 
CCSD   1.4162
5
    1.3483
150
1.3282
1
1.3336
1
1.3208
4
1.3301
11
1.3375
63
  1.3326
58
1.3387
97
1.3316
119
1.2844
4
1.3488
42
1.3466
54
1.2590
2
       
CCSD=FULL         1.3484
84
        1.3357
60
  1.3318
61
1.3371
61
1.3324
87
1.2813
4
1.3492
46
1.3377
52
1.2554
2
       
CCSD(T)   1.4199
5
    1.3469
163
1.3639
36
1.3740
4
1.3586
31
1.3407
14
1.3567
3
  1.3374
67
1.3450
103
1.3297
86
1.3128
11
1.3504
65
1.3204
34
1.3066
6
  1.3278
2
1.3088
4
 
CCSD(T)=FULL         1.3452
102
            1.3367
70
1.3435
91
1.3300
69
1.3055
9
1.3536
62
1.3265
30
1.3074
8
  1.3270
2
1.3068
4
 
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(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 1.3677
212
1.3216
192
1.3666
212
1.3213
192
1.3643
212
1.3644
212
density functional B1B95 1.3908
64
1.3449
65
1.4037
1
1.3490
1
1.4016
1
1.4015
1
B3LYP 1.3989
212
1.3508
192
1.3980
212
1.3510
192
1.3910
212
1.3914
212
wB97X-D 1.4203
25
1.3740
22
1.4198
25
1.3744
22
1.4142
25
1.4146
25
Moller Plesset perturbation MP2 1.4193
212
1.3520
192
1.4167
212
1.3515
192
1.4142
212
1.4142
212
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.