return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for N-H


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 1.0129
231
PM3 1.0679
222
PM6 1.0344
371
composite G2 1.0509
335
G3 1.0357
369
G3B3 1.0297
385
G3MP2 1.0075
30
G4 1.0267
379
CBS-Q 1.0199
318
molecular mechanics DREIDING 1.0119
8

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 daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.0416
357
1.0169
379
1.0123
368
1.0041
370
1.0134
388
1.0065
366
1.0135
247
1.0038
366
1.0056
368
1.0051
368
1.0104
175
1.1105
20
1.0195
384
1.0187
399
1.0117
366
1.0035
361
1.0017
143
1.0078
363
1.0091
368
1.0104
132
0.9902
4
1.0225
4
1.0142
4
1.0036
3
0.9985
3
1.0033
6
ROHF 1.0277
4
1.0277
42
1.0318
36
1.0169
31
1.0187
40
1.0165
36
1.0090
36
1.0096
36
1.0096
36
0.9951
4
1.0199
7
  1.0114
27
1.0242
5
1.0202
36
1.0087
36
1.0075
29
1.0099
32
1.0049
32
1.0058
27
           
density functional LSDA 1.0793
231
1.0444
281
1.0485
229
1.0394
233
1.0370
287
1.0352
285
1.0341
284
1.0333
293
1.0331
287
1.0332
287
1.0343
25
1.0204
3
1.0415
144
1.0418
14
1.0399
285
1.0314
285
1.0294
10
1.0354
282
1.0342
215
1.0281
8
      1.0259
3
1.0209
3
 
BLYP 1.0828
360
1.0430
369
1.0444
331
1.0331
367
1.0448
403
1.0334
366
1.0319
362
1.0317
328
1.0306
364
1.0311
368
1.0299
35
1.0218
3
1.0346
205
1.0320
24
1.0384
362
1.0278
365
1.0214
3
1.0349
246
1.0386
140
1.0210
3
      1.0272
3
1.0217
3
 
B1B95 1.0656
364
1.0314
347
1.0282
367
1.0218
373
1.0217
364
1.0238
369
1.0217
369
1.0180
364
1.0184
368
1.0212
368
1.0175
35
1.0100
3
1.0220
206
1.0193
24
1.0275
368
1.0184
367
1.0174
14
1.0201
361
1.0186
257
1.0176
10
      1.0150
3
1.0098
3
 
B3LYP 1.0684
361
1.0337
374
1.0318
365
1.0229
369
1.0276
371
1.0239
364
1.0251
368
1.0213
360
1.0250
268
1.0242
380
1.0207
152
1.0694
16
1.0341
380
1.0341
399
1.0288
364
1.0197
348
1.0260
131
1.0260
292
1.0320
370
1.0188
123
1.0062
4
1.0485
4
1.0370
4
1.0185
3
1.0132
3
1.0198
6
B3LYPultrafine 1.0624
3
1.0517
166
1.0217
3
1.0059
3
1.0304
364
1.0350
148
1.0401
182
1.0314
148
1.0157
3
1.0281
27
1.0209
35
1.1235
17
1.0286
167
1.0228
24
1.0358
188
1.0262
253
1.0128
3
1.0302
188
1.0240
371
1.0124
3
      1.0185
3
1.0132
3
 
B3PW91 1.0700
258
1.0308
368
1.0306
367
1.0215
369
1.0241
360
1.0225
364
1.0224
328
1.0202
364
1.0239
270
1.0208
368
1.0202
35
1.0127
3
1.0248
208
1.0224
24
1.0276
364
1.0187
361
1.0122
3
1.0254
244
1.0279
144
1.0121
3
      1.0178
3
1.0130
3
 
mPW1PW91 1.0684
271
1.0288
367
1.0325
281
1.0193
371
1.0221
363
1.0582
364
1.0194
364
1.0182
364
1.0188
367
1.0189
368
1.0183
35
1.0110
3
1.0229
208
1.0204
24
1.0256
364
1.0191
296
1.0106
3
1.0215
326
1.0215
210
1.0104
3
      1.0161
3
1.0110
3
 
M06-2X 1.0656
208
1.0370
211
1.0456
395
1.0269
211
1.0373
370
1.0276
207
1.0262
207
1.0252
207
1.0254
211
1.0248
225
1.0198
35
1.0123
3
1.0247
206
1.0212
24
1.0321
207
1.0229
222
1.0114
3
1.0270
206
1.0226
218
1.0112
3
      1.0166
3
1.0119
3
 
PBEPBE 1.0818
256
1.0440
369
1.0459
267
1.0353
269
1.0357
369
1.0320
363
1.0326
369
1.0296
364
1.0299
365
1.0349
356
1.0295
156
1.0731
16
1.0340
206
1.0416
399
1.0372
357
1.0278
364
1.0299
14
1.0361
229
1.0342
250
1.0300
12
      1.0267
3
1.0220
3
1.0280
6
PBEPBEultrafine 1.0740
3
1.0601
165
1.0330
3
1.0125
3
1.0393
325
1.0428
148
1.0485
167
1.0394
148
1.0240
3
1.0371
27
1.0296
35
1.1237
17
1.0367
167
1.0320
24
1.0439
188
1.0345
189
1.0215
3
1.0381
188
1.0421
196
1.0213
3
      1.0267
3
1.0221
3
 
PBE1PBE 1.0682
204
1.0367
198
1.0362
204
1.0265
205
1.0363
371
1.0289
200
1.0258
200
1.0245
200
1.0252
204
1.0256
204
1.0194
35
1.0120
3
1.0245
200
1.0216
24
1.0320
200
1.0234
201
1.0117
3
1.0271
200
1.0230
198
1.0116
3
      1.0170
3
1.0122
3
 
HSEh1PBE 1.0683
208
1.0461
370
1.0353
211
1.0260
212
1.0365
364
1.0268
207
1.0339
366
1.0240
207
1.0246
211
1.0250
211
1.0192
35
1.0118
3
1.0239
206
1.0213
24
1.0315
207
1.0348
367
1.0113
3
1.0265
206
1.0223
204
1.0112
3
      1.0168
3
1.0118
3
 
TPSSh 1.0805
83
1.0440
177
1.0435
177
1.0330
177
1.0391
376
1.0333
172
1.0367
375
1.0299
172
1.0313
86
1.0383
332
1.0234
32
  1.0302
167
1.0251
24
1.0383
172
1.0338
376
1.0272
30
1.0326
172
1.0281
170
1.0262
30
      1.0213
3
1.0158
3
 
wB97X-D 1.0794
120
1.0439
123
1.0433
399
1.0346
123
1.0373
395
1.0361
119
1.0328
394
1.0323
119
1.0342
398
1.0335
123
1.0193
32
  1.0304
394
1.0206
24
1.0345
394
1.0322
395
1.0196
45
1.0346
119
1.0319
394
1.0176
45
      1.0167
3
1.0112
3
 
B97D3 1.0899
62
1.0490
345
1.0470
60
1.0422
63
1.0423
348
1.0435
58
1.0403
347
1.0395
58
1.0389
347
1.0399
62
1.0372
399
  1.0390
58
1.0278
24
1.0482
58
1.0371
344
1.0319
25
1.0418
58
1.0378
342
1.0305
25
      1.0227
3
1.0174
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) 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 daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.0674
259
1.0342
381
1.0300
366
1.0249
370
1.0452
396
1.0202
366
1.0250
374
1.0396
392
1.0209
368
1.0212
319
1.0188
37
1.0797
14
1.0324
384
1.0320
399
1.0287
366
1.0189
313
1.0170
103
1.0279
292
1.0278
271
1.0160
100
1.0060
4
1.0349
7
1.0225
7
1.0202
3
1.0121
3
1.0222
6
MP2=FULL 1.0671
255
1.0324
303
1.0327
280
1.0278
278
1.0274
365
1.0205
324
1.0199
328
1.0187
360
1.0232
269
1.0208
276
1.0171
35
1.0105
3
1.0238
208
1.0190
24
1.0299
299
1.0173
286
1.0145
103
1.0289
243
1.0197
243
1.0143
97
1.0036
4
1.0341
7
1.0213
7
1.0194
3
1.0092
3
1.0215
6
ROMP2 1.0940
25
1.0420
24
1.0426
25
1.0328
25
1.0318
25
1.0265
25
1.0205
25
1.0227
25
1.0253
25
1.0264
25
1.0334
4
  1.0235
23
1.0275
2
1.0346
25
1.0208
25
  1.0258
27
               
MP3 1.0647
3
1.0202
3
1.0202
3
1.0104
3
1.0237
362
1.0115
3
1.0302
376
1.0102
3
1.0129
3
1.0125
3
1.0162
35
1.0102
3
1.0249
164
1.0175
24
1.0352
164
1.0228
165
1.0082
3
1.0194
3
1.0105
3
1.0083
3
      1.0194
3
1.0104
3
 
MP3=FULL   1.0450
123
1.0446
123
1.0374
124
1.0360
375
1.0313
119
1.0248
362
1.0300
119
1.0305
123
1.0294
123
1.0152
32
  1.0244
164
1.0163
24
1.0341
164
1.0202
164
  1.0356
118
1.0134
103
        1.0185
3
1.0074
3
 
MP4 1.0735
10
1.0366
225
1.0213
9
1.0140
6
1.0297
241
1.0148
3
1.0140
3
1.0219
19
1.0243
206
1.0201
8
1.0212
20
1.0146
3
1.0262
165
1.0228
9
1.0357
160
1.0228
192
1.0128
3
1.0328
156
1.0270
138
1.0133
3
      1.0234
3
1.0152
3
 
MP4=FULL 1.0677
3
1.0378
171
1.0248
3
1.0139
3
1.0328
158
1.0138
3
1.0130
3
1.0141
3
1.0268
167
1.0141
3
1.0198
20
1.0134
3
1.0140
3
1.0217
9
1.0349
159
1.0207
149
1.0107
3
1.0318
160
1.0247
134
1.0112
3
      1.0225
3
1.0121
3
 
B2PLYP 1.0727
166
1.0393
170
1.0390
170
1.0312
170
1.0444
330
1.0300
165
1.0284
171
1.0271
165
1.0281
169
1.0267
187
1.0190
35
1.0118
3
1.0273
165
1.0208
24
1.0356
165
1.0328
344
1.0109
3
1.0310
165
1.0242
181
1.0109
3
      1.0179
3
1.0119
3
 
B2PLYP=FULL 1.0727
166
1.0393
176
1.0390
170
1.0312
170
1.0319
172
1.0298
165
1.0281
171
1.0270
165
1.0279
169
1.0278
169
1.0193
32
  1.0272
165
1.0204
24
1.0353
165
1.0250
164
  1.0307
165
1.0249
162
        1.0177
3
1.0111
3
 
B2PLYP=FULLultrafine 1.0792
123
1.0451
127
1.0447
127
1.0362
127
1.0303
244
1.0352
122
1.0331
122
1.0320
122
1.0326
126
1.0328
126
1.0193
32
  1.0321
122
1.0204
24
1.0405
122
1.0299
123
  1.0355
122
1.0294
122
        1.0176
3
1.0111
3
 
Configuration interaction CID 1.0719
9
1.0292
270
1.0289
273
1.0225
274
1.0198
325
1.0101
7
1.0092
7
1.0157
277
1.0098
14
1.0124
8
1.0118
35
1.0080
3
1.0090
3
1.0131
24
1.0266
31
1.0130
38
1.0060
3
1.0174
3
1.0082
3
1.0062
3
      1.0173
3
1.0082
3
 
CISD 1.0665
13
1.0303
281
1.0295
273
1.0230
274
1.0203
324
1.0095
6
1.0097
7
1.0157
268
1.0102
14
1.0128
8
1.0123
35
1.0086
3
1.0097
3
1.0135
24
1.0270
31
1.0135
38
1.0066
3
1.0180
3
1.0089
3
1.0068
3
      1.0179
3
1.0089
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) 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 daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.0762
13
1.0516
329
1.0366
269
1.0302
265
1.0284
297
1.0233
269
1.0230
262
1.0226
280
1.0249
249
1.0240
237
1.0182
35
1.0123
3
1.0246
202
1.0194
24
1.0361
273
1.0212
241
1.0103
3
1.0303
210
1.0151
205
1.0107
3
      1.0217
3
1.0126
3
 
QCISD(T) 1.0703
3
1.0320
5
1.0264
3
1.0150
3
1.0496
233
1.0244
15
1.0232
15
1.0316
115
1.0212
7
1.0233
5
1.0210
20
1.0144
3
1.0246
185
1.0226
9
1.0347
206
1.0220
189
1.0125
3
1.0317
185
1.0196
155
1.0129
3
      1.0237
3
1.0150
3
 
QCISD(T)=FULL         1.0353
131
  1.0258
125
      1.0207
17
    1.0214
9
1.0382
126
1.0230
114
1.0168
53
1.0349
125
1.0185
99
1.0191
43
      1.0228
3
1.0119
3
 
QCISD(TQ) 1.0705
3
1.0260
3
1.0260
3
1.0152
3
1.0303
48
1.0156
3
1.0216
45
1.0148
3
1.0173
3
1.0161
3
1.0314
9
1.0143
3
1.0144
3
1.0407
4
1.0335
49
1.0230
39
1.0280
19
1.0312
39
1.0253
25
1.0171
6
           
QCISD(TQ)=FULL         1.0303
47
  1.0221
40
      1.0387
6
    1.0483
2
1.0315
48
1.0208
36
1.0259
19
1.0297
41
1.0232
27
1.0189
8
           
Coupled Cluster CCD 1.0763
13
1.0352
278
1.0351
261
1.0288
264
1.0402
330
1.0225
271
1.0218
267
1.0222
268
1.0245
233
1.0237
227
1.0177
37
1.0114
3
1.0234
203
1.0187
24
1.0350
279
1.0206
233
1.0094
3
1.0300
216
1.0148
201
1.0097
3
  1.0368
3
1.0232
3
1.0208
3
1.0117
3
 
CCSD 1.0703
3
1.0294
5
1.0243
3
1.0138
3
1.0302
253
1.0211
33
1.0193
40
1.0205
39
1.0212
23
1.0281
164
1.0180
35
1.0121
3
1.0264
181
1.0193
24
1.0346
212
1.0191
222
1.0151
75
1.0323
180
1.0159
168
1.0192
30
      1.0215
3
1.0124
3
 
CCSD=FULL 1.0702
3
1.0241
3
1.0241
3
1.0137
3
1.0319
202
1.0129
3
1.0135
7
1.0128
3
1.0146
3
1.0268
162
1.0165
35
1.0110
3
1.0255
184
1.0180
24
1.0351
181
1.0199
194
1.0140
68
1.0314
183
1.0128
171
1.0180
27
      1.0208
3
1.0093
3
 
CCSD(T) 1.0703
3
1.0971
13
1.0263
3
1.0150
3
1.0343
236
1.0313
123
1.0387
56
1.0312
119
1.0271
45
1.0259
43
1.0217
21
1.1533
7
1.0248
180
1.0225
9
1.0350
200
1.0229
200
1.0185
77
1.0308
201
1.0257
155
1.0192
64
  1.0388
7
1.0253
7
1.0236
3
1.0149
3
 
CCSD(T)=FULL 1.0703
3
1.0259
3
1.0259
3
1.0149
3
1.0327
193
1.0144
3
1.0135
3
1.0144
3
1.0164
3
1.0143
3
1.0193
20
1.0130
3
1.0231
173
1.0213
9
1.0341
184
1.0212
165
1.0171
71
1.0306
180
1.0166
136
1.0195
50
  1.0381
7
1.0241
7
1.0227
3
1.0118
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) 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 daug-cc-pVDZ daug-cc-pVTZ 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 1.0036
3
0.9985
3
  1.0033
6
1.0105
368
1.0129
367
1.0063
368
1.0117
371
1.0093
372
1.0067
368
density functional LSDA 1.0259
3
1.0209
3
    1.0198
3
1.0353
3
1.0199
3
1.0316
3
1.0115
3
1.0114
3
BLYP 1.0272
3
1.0217
3
    1.0225
3
1.0342
3
1.0194
3
1.0289
3
1.0177
3
1.0180
3
B1B95 1.0150
3
1.0098
3
    1.0337
160
1.0333
151
1.0156
9
1.0187
9
1.0161
9
1.0162
9
B3LYP 1.0185
3
1.0132
3
  1.0198
6
1.0305
362
1.0314
361
1.0256
365
1.0268
363
1.0285
368
1.0265
364
B3LYPultrafine 1.0185
3
1.0132
3
    1.0144
3
1.0253
3
1.0111
3
1.1514
7
1.0088
3
1.0090
3
B3PW91 1.0178
3
1.0130
3
    1.0111
3
1.0226
3
1.0087
3
1.0183
3
1.0064
3
1.0066
3
mPW1PW91 1.0161
3
1.0110
3
    1.0091
3
1.0203
3
1.0065
3
1.0160
3
1.0047
3
1.0049
3
M06-2X 1.0166
3
1.0119
3
    1.0065
3
1.0184
3
1.0018
3
1.0137
3
1.0058
3
1.0059
3
PBEPBE 1.0267
3
1.0220
3
  1.0280
6
1.0183
3
1.0312
3
1.0162
3
1.0266
3
1.0149
3
1.0152
3
PBEPBEultrafine 1.0267
3
1.0221
3
    1.0181
3
1.0312
3
1.0162
3
1.0266
3
1.0149
3
1.0152
3
PBE1PBE 1.0170
3
1.0122
3
    1.0096
3
1.0211
3
1.0071
3
1.0168
3
1.0056
3
1.0058
3
HSEh1PBE 1.0168
3
1.0118
3
    1.0099
3
1.0214
3
1.0074
3
1.0170
3
1.0054
3
1.0056
3
TPSSh 1.0213
3
1.0158
3
               
wB97X-D 1.0167
3
1.0112
3
    1.0404
120
1.0422
124
1.0356
123
1.0361
124
1.0368
124
1.0372
123
B97D3 1.0227
3
1.0174
3
               
Moller Plesset perturbation MP2 1.0202
3
1.0121
3
  1.0222
6
1.0336
364
1.0314
362
1.0289
369
1.0289
371
1.0320
370
1.0298
366
MP2=FULL 1.0194
3
1.0092
3
  1.0215
6
1.0209
3
1.0244
3
1.0159
3
1.0186
3
1.0159
3
1.0159
3
MP3 1.0194
3
1.0104
3
    1.0221
3
1.0251
3
1.0162
3
1.0184
3
1.0161
3
1.0161
3
MP3=FULL 1.0185
3
1.0074
3
               
MP4 1.0234
3
1.0152
3
    1.0246
3
1.0282
3
1.0197
3
1.0223
3
1.0190
3
1.0190
3
MP4=FULL 1.0225
3
1.0121
3
    1.0246
3
1.0282
3
1.0197
3
1.0223
3
1.0188
3
1.0188
3
B2PLYP 1.0179
3
1.0119
3
    1.0153
3
1.0233
3
1.0114
3
1.0184
3
1.0100
3
1.0102
3
B2PLYP=FULL 1.0177
3
1.0111
3
               
B2PLYP=FULLultrafine 1.0176
3
1.0111
3
               
Configuration interaction CID 1.0173
3
1.0082
3
    1.0222
3
1.0243
3
1.0164
3
1.0177
3
1.0161
3
1.0161
3
CISD 1.0179
3
1.0089
3
    1.0223
3
1.0246
3
1.0167
3
1.0181
3
1.0163
3
1.0163
3
Quadratic configuration interaction QCISD 1.0217
3
1.0126
3
    1.0253
3
1.0280
3
1.0199
3
1.0216
3
1.0194
3
1.0194
3
QCISD(T) 1.0237
3
1.0150
3
    1.0260
3
1.0291
3
1.0209
3
1.0229
3
1.0202
3
1.0202
3
QCISD(T)=FULL 1.0228
3
1.0119
3
               
QCISD(TQ)         1.0264
3
1.0295
3
1.0211
3
1.0231
3
1.0206
3
1.0206
3
Coupled Cluster CCD 1.0208
3
1.0117
3
    1.0250
3
1.0275
3
1.0194
3
1.0210
3
1.0190
3
1.0191
3
CCSD 1.0215
3
1.0124
3
    1.0254
3
1.0279
3
1.0199
3
1.0215
3
1.0194
3
1.0195
3
CCSD=FULL 1.0208
3
1.0093
3
    1.0254
3
1.0279
3
1.0199
3
1.0215
3
1.0193
3
1.0193
3
CCSD(T) 1.0236
3
1.0149
3
    1.0260
3
1.0291
3
1.0209
3
1.0229
3
1.0202
3
1.0202
3
CCSD(T)=FULL 1.0227
3
1.0118
3
    1.0260
3
1.0291
3
1.0209
3
1.0229
3
1.0201
3
1.0201
3
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.