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Comparison of levels of theory for N-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 1.3439
236
PM3 1.3598
228
PM6 1.3619
434
composite G2 1.3558
385
G3 1.3487
407
G3B3 1.3471
456
G3MP2 1.2241
11
G4 1.3410
448
CBS-Q 1.3277
323
molecular mechanics DREIDING 1.4603
6

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 Def2TZVPP 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 1.3663
418
1.3400
445
1.3396
419
1.3361
422
1.3273
471
1.3275
420
1.3185
281
1.3265
419
1.3277
422
1.3254
424
1.3441
224
1.3096
5
1.3261
460
1.3361
485
1.3301
417
1.3230
410
1.2816
105
1.3303
392
1.3226
385
1.2823
86
1.2198
5
1.2242
2
1.1639
9
  1.4140
8
ROHF 1.3312
7
1.2831
34
1.2673
30
1.2694
30
1.2666
32
1.2537
30
1.2514
30
1.2474
30
1.2649
34
1.2726
8
1.2185
5
  1.2505
25
1.2381
4
1.2546
30
1.2451
30
1.2550
20
1.2659
32
1.2579
32
1.2446
19
    1.1440
3
   
density functional LSDA 1.3700
236
1.3384
315
1.3276
242
1.3257
242
1.3286
327
1.3269
324
1.3271
324
1.3228
322
1.3236
322
1.3238
324
1.3153
22
  1.3033
138
1.3429
14
1.3287
321
1.3212
321
1.4817
1
1.3268
295
1.3177
186
1.4817
1
    1.1690
6
   
BLYP 1.4187
410
1.3695
416
1.3692
340
1.3664
416
1.3585
489
1.3566
413
1.3573
411
1.3521
340
1.3551
414
1.3542
412
1.3298
25
  1.3408
207
1.3522
17
1.3585
408
1.3509
412
  1.3739
242
1.3484
102
      1.1780
6
   
B1B95 1.3878
437
1.3564
417
1.3527
441
1.3490
442
1.3382
421
1.3395
442
1.3406
434
1.3361
441
1.3364
444
1.3380
435
1.3203
24
  1.3252
219
1.3288
17
1.3404
438
1.3333
439
1.2909
10
1.3447
399
1.3275
260
1.2725
9
    1.1663
5
   
B3LYP 1.4010
422
1.3578
443
1.3572
419
1.3538
423
1.3448
443
1.3447
422
1.3459
443
1.3413
414
1.3369
287
1.3411
456
1.3696
179
1.3214
5
1.3402
459
1.3511
484
1.3464
421
1.3394
409
1.2989
87
1.3421
281
1.3404
444
1.2926
83
1.2448
5
  1.1672
6
  1.4252
8
B3LYPultrafine   1.3430
130
    1.3454
415
1.3297
126
1.3331
161
1.3264
126
  1.3413
17
1.3163
25
1.3228
3
1.3213
155
1.3371
17
1.3390
184
1.3386
263
  1.3338
176
1.3347
426
      1.1672
6
   
B3PW91 1.3824
274
1.3523
413
1.3522
413
1.3481
416
1.3394
410
1.3392
413
1.3380
340
1.3374
410
1.3305
281
1.3374
412
1.3132
25
  1.3257
213
1.3333
17
1.3405
411
1.3335
410
  1.3558
241
1.3377
114
      1.1677
6
   
mPW1PW91 1.3789
289
1.3488
411
1.3475
293
1.3459
419
1.3359
407
1.3385
412
1.3361
412
1.3330
412
1.3350
416
1.3347
412
1.3107
25
  1.3223
211
1.3306
17
1.3382
408
1.3282
309
  1.3402
337
1.3192
187
      1.1658
6
   
M06-2X 1.3723
221
1.3458
222
1.3638
484
1.3409
222
1.3420
441
1.3314
220
1.3317
220
1.3289
220
1.3289
222
1.3280
242
1.3108
25
  1.3270
217
1.3304
17
1.3333
218
1.3271
239
  1.3322
192
1.3258
211
      1.1637
6
   
PBEPBE 1.3935
277
1.3627
415
1.3563
278
1.3524
280
1.3500
410
1.3499
409
1.3499
412
1.3470
411
1.3484
416
1.3528
405
1.3807
174
1.3282
5
1.3358
211
1.3578
484
1.3498
399
1.3447
408
1.3200
9
1.3416
198
1.3335
221
1.3015
8
1.1682
1
  1.1789
6
  1.4277
8
PBEPBEultrafine   1.3496
131
    1.3539
353
1.3369
126
1.3371
132
1.3335
126
  1.3498
17
1.3242
25
1.3291
3
1.3291
155
1.3454
17
1.3460
184
1.3392
185
  1.3410
176
1.3342
178
      1.1789
6
   
PBE1PBE 1.3848
203
1.3455
190
1.3412
203
1.3365
205
1.3361
433
1.3271
202
1.3269
202
1.3236
202
1.3238
204
1.3242
204
1.3109
25
  1.3213
200
1.3309
17
1.3287
200
1.3223
201
  1.3278
182
1.3211
181
      1.1686
6
   
HSEh1PBE 1.3778
220
1.3748
442
1.3447
221
1.3407
223
1.3404
439
1.3309
220
1.3409
441
1.3279
220
1.3280
222
1.3282
222
1.3108
25
  1.3262
217
1.3306
17
1.3328
218
1.3590
440
  1.3319
192
1.3252
191
      1.1665
6
   
TPSSh 1.3955
64
1.3539
174
1.3541
174
1.3484
175
1.3463
465
1.3373
172
1.3467
464
1.3343
172
1.3496
65
1.3709
420
1.3191
25
  1.3295
161
1.3398
17
1.3397
170
1.3416
463
1.2708
12
1.3334
162
1.3315
167
1.2709
12
    1.1718
6
   
wB97X-D 1.3924
88
1.3589
90
1.3626
487
1.3544
90
1.3516
482
1.3460
88
1.3422
481
1.3430
88
1.3492
486
1.3428
90
1.3118
25
  1.3375
481
1.3319
17
1.3430
479
1.3471
483
1.3056
18
1.3502
86
1.3470
480
1.3056
18
         
B97D3 1.4288
35
1.3710
451
1.3481
37
1.3506
38
1.3606
449
1.3416
35
1.3609
449
1.3381
35
1.3573
451
1.3383
37
1.3565
485
  1.3364
35
1.3443
17
1.3514
33
1.3554
448
1.3231
7
1.3513
33
1.3557
440
1.3230
7
         
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 Def2TZVPP 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 1.3934
284
1.3706
446
1.3696
418
1.3683
421
1.3685
473
1.3476
420
1.3495
443
1.3701
465
1.3475
419
1.3387
365
1.3208
25
1.3234
2
1.3430
460
1.3523
484
1.3532
420
1.3362
351
1.2887
61
1.3500
279
1.3310
250
1.2730
59
1.3028
3
1.2152
3
1.1892
10
  1.4294
8
MP2=FULL 1.3912
280
1.3668
319
1.3656
302
1.3637
303
1.3539
424
1.3437
341
1.3457
346
1.3442
416
1.3386
284
1.3312
299
1.3176
25
  1.3337
219
1.3385
17
1.3492
316
1.3313
320
1.2851
63
1.3419
223
1.3282
222
1.2827
59
1.2442
5
1.2144
3
1.1870
10
1.1856
2
1.4278
8
ROMP2 1.3362
28
1.3099
26
1.3025
28
1.3077
28
1.2827
28
1.2825
28
1.2812
28
1.2762
28
1.2764
28
1.2800
27
1.2010
2
  1.2859
24
1.2204
1
1.2896
27
1.2729
24
1.1695
1
1.2896
27
1.1710
1
1.1680
1
    1.1830
4
   
MP3         1.3419
410
  1.3389
453
      1.3137
25
  1.3149
149
1.3343
17
1.3265
147
1.3147
148
            1.1661
6
   
MP3=FULL   1.3694
90
1.3696
90
1.3640
91
1.3413
461
1.3468
88
1.3384
425
1.3453
88
1.3457
90
1.3398
90
1.3107
25
  1.3200
155
1.3320
17
1.3313
153
1.3149
152
  1.3548
84
1.3461
69
      1.1641
6
   
MP4 1.3376
6
1.3557
232
1.3825
4
1.3388
3
1.3376
243
    1.2669
4
1.3324
215
1.2519
4
1.3044
10
  1.3319
156
1.3361
6
1.3391
153
1.3072
164
  1.3402
148
1.3147
117
      1.1876
6
   
MP4=FULL   1.3585
166
    1.3269
149
      1.3296
156
  1.3035
14
    1.3337
6
1.3407
159
1.3199
140
  1.3382
149
1.3135
113
      1.1857
6
   
B2PLYP 1.3886
160
1.3551
163
1.3553
163
1.3530
163
1.3483
386
1.3392
160
1.3402
162
1.3368
160
1.3369
162
1.3347
185
1.3193
25
  1.3349
160
1.3402
17
1.3429
158
1.3416
389
  1.3426
156
1.3330
178
      1.1738
6
   
B2PLYP=FULL 1.3875
161
1.3550
165
1.3553
163
1.3529
163
1.3385
163
1.3387
160
1.3396
162
1.3363
160
1.3366
162
1.3345
162
1.3183
25
  1.3346
160
1.3395
17
1.3425
158
1.3316
157
  1.3422
156
1.3319
153
      1.1732
6
   
B2PLYP=FULLultrafine 1.3999
90
1.3677
93
1.3680
93
1.3639
93
1.3605
263
1.3516
90
1.3520
90
1.3496
90
1.3495
92
1.3471
92
1.3183
25
  1.3479
90
1.3395
17
1.3569
88
1.3476
89
  1.3577
88
1.3494
88
           
Configuration interaction CID 1.3923
2
1.3465
284
1.3478
284
1.3451
286
1.3328
338
1.3529
5
1.3535
5
1.3249
277
1.3228
9
1.2308
4
1.3119
24
    1.3261
17
1.3431
22
1.3177
18
            1.1632
6
   
CISD 1.4384
4
1.3499
289
1.3496
284
1.3468
286
1.3325
332
1.3990
9
1.3541
5
1.3272
278
1.3235
9
1.2315
4
1.3068
25
    1.3275
17
1.3446
22
1.3191
18
            1.1650
6
   
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 Def2TZVPP 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 1.2957
16
1.3732
363
1.3592
280
1.3560
284
1.3453
320
1.3333
277
1.3340
276
1.3367
297
1.3315
292
1.3267
253
1.3189
25
  1.3327
213
1.3403
17
1.3415
277
1.3222
236
  1.3417
186
1.3242
175
  1.1584
1
  1.1740
7
   
QCISD(T)         1.3310
230
  1.3099
2
1.3436
71
1.2912
5
  1.3017
10
  1.3324
172
1.3362
6
1.3332
172
1.3191
154
  1.3416
149
1.3302
109
      1.1798
6
   
QCISD(T)=FULL         1.3278
109
  1.3251
100
      1.3011
14
    1.3336
6
1.3310
96
1.3050
85
1.2308
20
1.3278
89
1.2999
56
1.2162
17
    1.1784
7
   
QCISD(TQ)         1.2594
28
  1.2583
26
      1.1902
4
    1.2241
1
1.2720
23
1.2196
20
1.1905
4
1.2598
19
1.1972
8
1.1810
2
         
QCISD(TQ)=FULL         1.2592
28
  1.2500
22
      1.1994
2
    1.2217
1
1.2776
24
1.2400
13
1.1907
3
1.2366
21
1.1997
6
1.1784
1
         
Coupled Cluster CCD 1.2933
16
1.3568
277
1.3587
276
1.3548
279
1.3503
358
1.3328
270
1.3347
267
1.3335
276
1.3308
238
1.3247
235
1.3148
25
  1.3319
207
1.3352
17
1.3390
267
1.3192
212
  1.3331
175
1.3227
152
      1.1703
7
1.1744
1
 
CCSD         1.3366
256
1.3368
12
1.3361
14
1.3081
15
1.3324
13
1.3311
131
1.3178
25
  1.3278
171
1.3390
17
1.3348
193
1.3226
202
1.2510
35
1.3377
154
1.3194
142
1.2160
21
    1.1725
7
   
CCSD=FULL         1.3370
204
    1.1738
1
  1.3256
132
1.3146
25
  1.3316
177
1.3364
17
1.3417
177
1.3188
189
1.2318
33
1.3449
167
1.3161
138
1.2148
19
    1.1705
7
1.1739
2
 
CCSD(T)   1.1780
2
    1.3294
230
1.3516
83
1.3056
22
1.3462
74
1.3031
27
1.3163
20
1.2947
15
  1.3279
166
1.3351
6
1.3331
186
1.3145
172
1.2460
38
1.3385
169
1.3223
118
1.2450
32
1.1658
1
1.2255
3
1.1892
10
   
CCSD(T)=FULL         1.3224
181
          1.3004
14
  1.3311
167
1.3324
6
1.3291
172
1.3111
150
1.2426
36
1.3394
146
1.3166
99
1.2235
27
  1.2247
3
1.1849
11
1.1787
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) 6-311+G(3df,2pd) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       1.4140
8
1.3523
419
1.3419
415
1.3490
420
1.3365
416
1.3444
420
1.3440
419
density functional B1B95         1.3920
198
1.3834
192
1.4393
5
1.4315
5
1.4363
5
1.4363
5
B3LYP       1.4252
8
1.3721
416
1.3605
412
1.3677
419
1.3551
415
1.3627
417
1.3630
413
B3LYPultrafine         1.5066
6
1.4859
6
1.5020
6
1.4829
6
1.4942
6
1.4942
6
PBEPBE       1.4277
8
           
wB97X-D         1.3694
89
1.3669
87
1.3664
90
1.3609
87
1.3596
91
1.3615
90
Moller Plesset perturbation MP2       1.4294
8
1.3921
417
1.3649
413
1.3844
421
1.3596
415
1.3816
420
1.3815
420
MP2=FULL       1.4278
8
           
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.