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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for C-N


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 1.3258
167
PM3 1.3443
166
PM6 1.3568
369
composite G2 1.3524
317
G3 1.3444
343
G3B3 1.3423
388
G3MP2 1.1785
8
G4 1.3353
379
CBS-Q 1.3160
260
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 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 1.3618
356
1.3322
381
1.3316
356
1.3286
358
1.3235
403
1.3200
358
1.3037
214
1.3189
357
1.3203
358
1.3179
360
1.3223
199
1.3096
5
1.3216
397
1.3225
356
1.3155
349
1.2774
97
1.3219
331
1.3151
325
1.2743
80
1.2198
5
1.2242
2
1.1639
9
  1.4140
8
ROHF 1.2793
12
1.2662
33
1.2528
31
1.2563
31
1.2524
34
1.2412
31
1.2392
31
1.2348
31
1.2483
33
1.2312
13
    1.2527
21
1.2455
30
1.2358
30
1.2419
19
1.2572
32
1.2491
32
1.2301
18
    1.1440
3
   
density functional LSDA 1.3815
358
1.3388
363
1.3392
364
1.3376
363
1.3285
364
1.3276
365
1.3269
364
1.3229
362
1.3238
362
1.3245
361
    1.3098
132
1.3284
361
1.3207
361
1.2913
10
1.3268
337
1.2955
120
1.2824
8
    1.1690
6
   
SVWN   1.3430
364
    1.3351
355
1.3156
133
1.3336
362
1.3104
133
1.3113
132
1.3121
133
    1.3451
276
1.3171
132
1.3089
132
  1.3100
107
1.3009
106
      1.1690
6
   
BLYP 1.4109
348
1.3621
351
1.3589
274
1.3589
350
1.3616
439
1.3492
351
1.3493
348
1.3415
277
1.3474
349
1.3465
347
    1.3261
127
1.3505
346
1.3428
349
  1.3700
171
1.2868
24
      1.1780
6
   
B1B95 1.3858
375
1.3469
376
1.3471
376
1.3444
376
1.3329
357
1.3343
379
1.3343
374
1.3307
378
1.3311
379
1.3330
370
1.2871
1
  1.3158
139
1.3351
376
1.3278
376
1.2577
15
1.3378
338
1.3190
195
1.2439
13
    1.1663
5
   
B3LYP 1.3933
359
1.3504
379
1.3496
354
1.3468
358
1.3395
381
1.3377
361
1.3388
377
1.3334
352
1.3230
216
1.3343
392
1.3455
155
1.3214
5
1.3353
396
1.3399
360
1.3321
348
1.2906
81
1.3285
217
1.3342
385
1.2826
77
1.2448
5
  1.1672
6
  1.4252
8
B3LYPultrafine   1.2999
48
    1.3402
353
1.2869
46
1.3119
81
1.2824
46
      1.3228
3
1.2904
75
1.3243
106
1.3336
188
  1.3137
98
1.3276
360
      1.1672
6
   
B3PW91 1.3710
207
1.3443
348
1.3445
347
1.3410
350
1.3322
346
1.3317
350
1.3282
277
1.3299
347
1.3159
209
1.3301
347
    1.3136
133
1.3329
349
1.3257
347
  1.3523
170
1.3238
39
      1.1677
6
   
mPW1PW91 1.3692
221
1.3409
348
1.3326
224
1.3389
354
1.3289
345
1.3313
350
1.3284
350
1.3251
350
1.3276
352
1.3272
348
    1.3092
132
1.3304
347
1.3159
243
  1.3334
265
1.2994
110
      1.1658
6
   
M06-2X 1.3655
140
1.3354
140
1.3295
301
1.3315
140
1.3383
375
1.3218
140
1.3220
140
1.3189
140
1.3189
140
1.3202
161
    1.3165
137
1.3224
140
1.3184
161
  1.3179
114
1.3136
134
      1.1637
6
   
PBEPBE 1.3833
208
1.3557
348
1.3420
207
1.3394
209
1.3429
346
1.3424
346
1.3424
349
1.3395
348
1.3412
351
1.3489
343
1.3561
150
1.3282
5
1.3231
131
1.3424
336
1.3370
345
1.2790
14
1.3221
120
1.3205
144
1.2601
13
1.1682
1
  1.1789
6
  1.4277
8
PBEPBEultrafine   1.3104
48
    1.3494
277
1.2964
46
1.3011
52
1.2917
46
      1.3291
3
1.3000
75
1.3323
106
1.3254
106
  1.3221
98
1.3143
100
      1.1789
6
   
PBE1PBE 1.3632
121
1.3273
121
1.3273
121
1.3243
122
1.3317
368
1.3140
122
1.3137
122
1.3101
122
1.3102
122
1.3110
122
    1.3068
120
1.3143
122
1.3079
122
  1.3099
104
1.3019
103
      1.1686
6
   
HSEh1PBE 1.3718
139
1.3622
377
1.3350
139
1.3325
140
1.3369
364
1.3218
140
1.3374
377
1.3185
140
1.3186
140
1.3191
140
    1.3163
137
1.3225
140
1.3462
378
  1.3182
114
1.3105
113
      1.1665
6
   
TPSSh 1.2106
2
1.3388
91
1.3388
91
1.3338
92
1.3427
396
1.3210
92
1.3429
396
1.3173
92
1.1604
2
1.3571
369
    1.3068
81
1.3218
92
1.3373
396
1.1566
2
1.3079
84
1.3104
89
1.1567
2
    1.1718
6
   
wB97X-D 1.4042
10
1.3595
10
1.3490
426
1.3500
10
1.3380
423
1.3441
10
1.3433
10
1.3409
10
1.3354
426
1.3419
10
    1.3397
10
1.3438
10
1.3330
426
1.3183
6
1.3437
10
1.3324
424
1.3183
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 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 1.3801
217
1.3632
381
1.3618
352
1.3608
356
1.3552
413
1.3402
358
1.3442
383
1.3576
404
1.3402
355
1.3302
301
  1.3234
2
1.3383
397
1.3459
359
1.3287
281
1.2748
47
1.3361
215
1.3199
184
1.2526
45
1.3028
3
1.2152
3
1.1892
10
  1.4294
8
MP2=FULL 1.3770
213
1.3548
249
1.3534
231
1.3515
233
1.3495
360
1.3337
279
1.3361
284
1.3363
355
1.3243
213
1.3198
230
    1.3233
140
1.3377
251
1.3230
250
1.2717
49
1.3301
151
1.3174
146
1.2741
49
1.2442
5
1.2144
3
1.1870
10
1.1856
2
1.4278
8
ROMP2 1.3167
27
1.2809
26
1.2809
26
1.2862
27
1.2657
26
1.2632
27
1.2617
27
1.2561
27
1.2563
27
1.2596
26
    1.2791
18
1.2702
26
1.2500
23
1.1927
3
1.2698
26
1.1949
4
1.1923
3
    1.1830
4
   
MP3         1.3345
346
  1.3343
385
          1.2773
69
1.2886
69
1.2765
69
            1.1661
6
   
MP3=FULL   1.3675
10
1.3675
10
1.3601
10
1.3378
392
1.3437
10
1.3333
356
1.3417
10
1.3424
10
1.3374
10
    1.2918
75
1.3026
75
1.2872
75
  1.3498
10
1.3334
10
      1.1641
6
   
MP4 1.3376
6
1.3444
178
1.3825
4
1.3388
3
1.3295
192
    1.2669
4
1.3197
163
1.2519
4
    1.3147
92
1.3236
97
1.2916
115
  1.3220
90
1.2966
74
      1.1876
6
   
MP4=FULL   1.3463
101
    1.3158
93
      1.3162
97
        1.3272
100
1.3055
89
  1.3249
94
1.3010
74
      1.1857
6
   
B2PLYP 1.3765
80
1.3396
80
1.3396
80
1.3386
80
1.3446
317
1.3236
80
1.3259
81
1.3206
80
1.3226
81
1.3231
104
    1.3187
80
1.3255
80
1.3360
323
  1.3235
78
1.3176
101
      1.1738
6
   
B2PLYP=FULL 1.3765
80
1.3408
81
1.3395
80
1.3385
80
1.3247
81
1.3231
80
1.3251
81
1.3202
80
1.3205
80
1.3188
80
    1.3184
80
1.3252
80
1.3162
80
  1.3231
78
1.3117
77
      1.1732
6
   
B2PLYP=FULLultrafine 1.4096
12
1.3695
12
1.3695
12
1.3622
12
1.3618
189
1.3506
12
1.3503
12
1.3485
12
1.3488
12
1.3469
12
    1.3466
12
1.3519
12
1.3443
12
  1.3522
12
1.3439
12
           
Configuration interaction CID 1.3923
2
1.3306
214
1.3331
213
1.3320
214
1.3230
274
1.3529
5
1.3535
5
1.3136
209
1.2615
8
1.2308
4
      1.3565
5
              1.1632
6
   
CISD 1.4384
4
1.3352
219
1.3352
213
1.3340
214
1.3223
268
1.3990
9
1.3541
5
1.3140
209
1.2623
8
1.2315
4
      1.3570
5
              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 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
1.3657
296
1.3491
209
1.3446
216
1.3370
256
1.3203
210
1.3222
211
1.3259
232
1.3198
226
1.3162
183
    1.3210
133
1.3284
210
1.3076
163
  1.3238
108
1.3070
119
  1.1584
1
  1.1740
7
   
QCISD(T)         1.3179
178
  1.3099
2
1.3439
17
1.2912
5
      1.3190
108
1.3153
125
1.3058
112
  1.3235
100
1.3079
79
      1.1798
6
   
QCISD(T)=FULL         1.2935
46
  1.2752
38
            1.2837
40
1.2731
38
1.2134
13
1.2847
40
1.2567
31
1.2141
12
    1.1784
7
   
QCISD(TQ)         1.2615
20
  1.2561
19
            1.2647
18
1.2203
16
1.1803
3
1.2627
16
1.1781
5
1.1810
2
         
QCISD(TQ)=FULL         1.2650
18
  1.2629
15
            1.2763
17
1.2446
10
1.1772
2
1.2349
16
1.1758
4
1.1784
1
         
Coupled Cluster CCD 1.2933
16
1.3407
207
1.3467
208
1.3437
210
1.3422
295
1.3195
203
1.3216
200
1.3220
210
1.3155
167
1.3127
163
    1.3213
127
1.3250
200
1.3014
137
  1.3023
103
1.2881
90
      1.1703
7
1.1744
1
 
CCSD         1.3262
186
  1.3315
2
1.2028
3
1.3028
1
1.3031
50
    1.3072
91
1.3153
115
1.3104
130
1.2459
26
1.3228
84
1.3055
92
1.2188
19
    1.1725
7
   
CCSD=FULL         1.3279
124
    1.1738
1
  1.2964
51
    1.3163
97
1.3273
100
1.3028
112
1.2407
26
1.3338
93
1.3002
93
1.2182
17
    1.1705
7
1.1739
2
 
CCSD(T)   1.1780
2
    1.3199
180
1.3394
21
1.2293
5
1.3248
15
1.2554
7
  1.1731
1
  1.3132
103
1.3158
135
1.3034
128
1.2409
32
1.3189
117
1.3009
90
1.2383
26
1.1658
1
1.2255
3
1.1892
10
   
CCSD(T)=FULL         1.3062
124
              1.3189
104
1.3118
113
1.3053
108
1.2371
30
1.3276
93
1.3086
77
1.2234
25
  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 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 1.3455
356
1.3340
354
1.3418
356
1.3279
354
1.3371
356
1.3370
356
ROHF 1.1703
1
  1.1645
1
  1.1621
1
1.1615
1
density functional B1B95 1.3657
198
1.3562
192
1.4393
5
1.4315
5
1.4363
5
1.4363
5
B3LYP 1.3657
354
1.3530
352
1.3612
355
1.3465
353
1.3558
354
1.3562
350
B3LYPultrafine 1.5066
6
1.4859
6
1.5020
6
1.4829
6
1.4942
6
1.4942
6
wB97X-D 1.3676
10
1.3592
10
1.3621
10
1.3519
10
1.3590
10
1.3592
10
Moller Plesset perturbation MP2 1.3848
355
1.3574
353
1.3772
356
1.3512
353
1.3746
356
1.3748
355
ROMP2 1.2362
1
  1.2246
1
  1.2224
1
1.2224
1
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.