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You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for N-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 1.2268
33
PM3 1.3880
36
PM6 1.2790
62
composite G2 1.2502
55
G3 1.2552
58
G3B3 1.2929
61
G3MP2 1.1874
8
G4 1.2774
63
CBS-Q 1.2269
44

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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.3268
61
1.2872
57
1.2839
58
1.2689
58
1.2547
63
1.2550
58
1.2092
32
1.2525
58
1.2548
61
1.2544
61
1.2753
35
1.0665
1
1.2492
63
1.2554
65
1.2550
58
1.2416
56
1.2052
22
1.2560
58
1.2445
56
1.2091
20
1.0762
1
1.0760
1
1.1380
6
1.1296
6
1.0785
2
1.0670
2
1.0846
2
ROHF 1.2373
3
1.1736
9
1.1727
8
1.1812
7
1.1611
9
1.1601
8
1.1584
8
1.1549
8
1.1647
7
1.1601
3
1.1376
3
  1.1609
7
  1.1594
8
1.1512
8
1.1595
7
1.1681
7
1.1476
7
1.1464
7
        1.0779
1
1.0670
1
 
density functional LSDA 1.3767
48
1.3175
51
1.3097
47
1.2951
48
1.2799
54
1.2827
52
1.2813
52
1.2781
54
1.2778
52
1.2788
52
1.1875
6
1.0944
1
1.2221
27
1.1287
1
1.2821
52
1.2745
52
1.1435
2
1.2816
51
1.2187
29
1.1400
2
1.1319
1
1.1319
1
    1.1238
2
1.1085
2
 
BLYP 1.4284
61
1.3543
61
1.3167
44
1.3325
58
1.3030
64
1.3142
58
1.3126
58
1.2788
44
1.3119
61
1.3122
61
1.2077
6
1.1031
1
1.2481
29
1.1387
1
1.3156
57
1.3059
58
1.1022
1
1.3157
42
1.2373
20
1.1021
1
1.1400
1
1.1400
1
    1.1300
2
1.1109
2
 
B1B95 1.3915
61
1.3150
57
1.3174
61
1.3016
61
1.2828
61
1.2840
61
1.2830
61
1.2806
61
1.2805
61
1.2805
61
1.1766
7
1.0878
1
1.2226
29
1.1159
1
1.2832
61
1.2761
61
1.1511
3
1.2822
60
1.2415
36
1.1383
3
1.1165
1
1.1164
1
    1.0997
2
1.0879
2
 
B3LYP 1.3891
60
1.3252
57
1.3223
58
1.3083
58
1.2939
61
1.2935
61
1.2901
58
1.2875
58
1.2509
38
1.2874
58
1.3114
30
1.0912
1
1.2801
63
1.2832
65
1.2927
61
1.2774
55
1.2352
20
1.2524
39
1.2882
58
1.2331
20
1.1217
1
1.1217
1
1.1722
5
1.1618
5
1.1155
2
1.0999
2
1.1218
2
B3LYPultrafine 1.1807
1
1.2724
23
1.1127
1
1.1184
1
1.2973
59
1.2457
23
1.2869
27
1.2400
23
1.0954
1
1.1133
2
1.1912
6
1.0912
1
1.2333
25
1.1210
1
1.2382
29
1.2494
38
1.0902
1
1.2366
28
1.2751
62
1.0901
1
        1.1155
2
1.0927
2
 
B3PW91 1.3504
39
1.3182
58
1.3182
58
1.3029
58
1.2822
56
1.2856
58
1.2570
44
1.2818
58
1.2465
38
1.2845
61
1.1885
6
1.0910
1
1.2267
29
1.1205
1
1.2851
58
1.2787
58
1.0901
1
1.2887
42
1.2104
18
1.0901
1
1.1215
1
1.1214
1
    1.1136
2
1.0911
2
 
mPW1PW91 1.3410
39
1.3133
58
1.2743
39
1.3012
61
1.2787
55
1.3205
58
1.2801
58
1.2776
58
1.2799
61
1.2801
61
1.1856
6
1.0888
1
1.2231
28
1.1172
1
1.2806
58
1.2391
41
1.0880
1
1.2747
53
1.2167
29
1.0879
1
1.1178
1
1.1178
1
    1.1103
2
1.0956
2
 
M06-2X 1.3083
29
1.2559
29
1.3106
65
1.2404
29
1.2768
62
1.2293
29
1.2280
29
1.2250
29
1.2253
29
1.2248
30
1.1842
6
1.0862
1
1.2215
28
1.1107
1
1.2289
29
1.2217
30
1.0854
1
1.2281
28
1.2201
29
1.0853
1
1.1105
1
1.1102
1
    1.0980
1
1.0884
2
 
PBEPBE 1.3678
39
1.3448
61
1.3004
38
1.2824
38
1.3062
61
1.3059
61
1.3045
61
1.3017
61
1.3020
61
1.2988
59
1.3129
33
1.1031
1
1.2401
28
1.2924
65
1.3069
59
1.2990
61
1.1682
3
1.2422
29
1.2296
33
1.1529
3
1.1395
1
1.1396
1
    1.1283
2
1.1146
2
1.1319
2
PBEPBEultrafine 1.1954
1
1.2877
23
1.1273
1
1.1303
1
1.3061
57
1.2560
23
1.2535
23
1.2510
23
1.1072
1
1.1276
2
1.2028
6
1.1031
1
1.2446
25
1.1377
1
1.2490
29
1.2409
29
1.1024
1
1.2469
28
1.2381
28
1.1022
1
        1.1283
2
1.1145
2
 
PBE1PBE 1.3165
29
1.2608
28
1.2569
29
1.2434
29
1.2793
63
1.2317
29
1.2298
29
1.2266
29
1.2267
29
1.2280
29
1.1860
6
1.0898
1
1.2232
28
1.1181
1
1.2307
29
1.2238
29
1.0889
1
1.2295
28
1.2218
28
1.0889
1
1.1188
1
1.1188
1
    1.1110
2
1.0968
2
 
HSEh1PBE 1.3172
29
1.3083
62
1.2585
29
1.2444
29
1.2805
61
1.2315
29
1.2793
62
1.2266
29
1.2267
29
1.2278
29
1.1858
6
1.0894
1
1.2231
28
1.1178
1
1.2308
29
1.2746
62
1.0885
1
1.2295
28
1.2215
28
1.0885
1
1.1187
1
1.1187
1
    1.1102
2
1.0959
2
 
TPSSh 1.3188
15
1.2763
28
1.2763
28
1.2594
28
1.2885
63
1.2463
28
1.2880
63
1.2411
28
1.2183
15
1.2816
58
1.2164
5
  1.2375
25
1.1267
1
1.2458
28
1.2824
63
1.2268
8
1.2441
27
1.2359
27
1.2223
8
        1.1195
2
1.1049
2
 
wB97X-D 1.3036
16
1.2280
16
1.3066
65
1.2187
16
1.2832
65
1.2123
16
1.2826
65
1.2068
16
1.2796
65
1.2071
16
1.2052
5
  1.2778
65
1.1152
1
1.2830
65
1.2770
65
1.2121
9
1.2110
16
1.2772
64
1.2011
9
        1.1006
2
1.0883
2
 
B97D3 1.3350
8
1.3343
58
1.2716
8
1.2506
8
1.3087
58
1.2407
8
1.3084
58
1.2349
8
1.3052
58
1.2367
8
1.2913
65
  1.2317
8
1.1327
1
1.2399
8
1.3027
58
1.2302
8
1.2382
8
1.3029
57
1.2247
8
        1.1228
2
1.1086
2
 
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.3684
39
1.3594
58
1.3597
58
1.3426
58
1.3174
64
1.3052
58
1.3062
61
1.3124
63
1.2989
58
1.2940
57
1.2021
6
1.1131
1
1.2898
63
1.2877
65
1.3072
61
1.2735
49
1.2243
17
1.2715
39
1.2509
33
1.2230
17
1.1588
1
1.1600
1
1.1831
9
1.1695
9
1.1315
2
1.1143
2
1.1484
2
MP2=FULL 1.3669
38
1.3201
41
1.3218
39
1.3062
39
1.3013
59
1.2758
43
1.2764
44
1.2969
58
1.2630
38
1.2578
39
1.1993
6
1.1111
1
1.2418
29
1.1524
1
1.2713
41
1.2526
39
1.2213
17
1.2559
36
1.2236
32
1.2197
17
1.1545
1
1.1547
1
1.1823
9
1.1676
9
1.1328
2
1.1110
2
1.1476
2
ROMP2 1.3104
7
1.2478
7
1.2478
7
1.2398
7
1.2154
7
1.2150
7
1.2126
7
1.2081
7
1.2083
7
1.2058
7
1.1867
3
  1.2033
7
  1.2151
7
1.2022
7
1.1813
1
1.2140
7
1.1812
1
1.1786
1
        1.1314
1
1.1145
1
 
MP3 1.1757
1
1.1088
1
1.1088
1
1.1149
1
1.2854
58
1.1057
1
1.2816
63
1.0949
1
1.0949
1
1.0961
1
1.1861
6
1.0895
1
1.2298
25
1.1105
1
1.2398
25
1.2281
25
1.0865
1
1.1067
1
1.0899
1
1.0867
1
  1.1109
1
    1.1076
2
1.0900
2
 
MP3=FULL   1.2348
16
1.2348
16
1.2252
16
1.2806
63
1.2135
16
1.2801
62
1.2059
16
1.2066
16
1.2038
16
1.2029
5
  1.2289
25
1.1093
1
1.2390
25
1.2233
25
  1.2153
16
1.1966
16
          1.1070
2
1.0866
2
 
MP4 1.2530
3
1.3004
33
1.1403
1
1.1470
1
1.2795
39
1.1282
1
1.1285
1
1.2795
2
1.2780
35
1.3190
6
1.2084
6
1.1131
1
1.2501
28
1.1567
1
1.2577
28
1.2611
31
1.1102
1
1.2619
26
1.2373
23
1.1104
1
1.1571
1
1.1580
1
    1.1312
2
1.1140
2
 
MP4=FULL 1.1903
1
1.3010
28
1.1402
1
1.1469
1
1.2594
26
1.1275
1
1.1278
1
1.1182
1
1.2539
26
1.1155
1
1.2055
6
1.1112
1
1.1144
1
1.1551
1
1.2595
26
1.2452
26
1.1079
1
1.2609
26
1.2265
22
1.1080
1
1.1527
1
1.1525
1
    1.1286
2
1.1097
2
 
B2PLYP 1.3332
27
1.2789
27
1.2789
27
1.2645
27
1.2964
59
1.2469
27
1.2450
27
1.2409
27
1.2413
27
1.2396
28
1.1971
6
1.0992
1
1.2385
27
1.1330
1
1.2465
27
1.2871
60
1.0978
1
1.2457
26
1.2345
27
1.0978
1
        1.1136
2
1.0998
2
 
B2PLYP=FULL 1.3331
27
1.2735
27
1.2789
27
1.2644
27
1.2450
27
1.2466
27
1.2435
27
1.2405
27
1.2412
27
1.2403
27
1.2158
5
  1.2377
27
1.1325
1
1.2462
27
1.2359
27
  1.2454
26
1.2342
26
          1.1134
2
1.0987
2
 
B2PLYP=FULLultrafine 1.3266
17
1.2575
17
1.2575
17
1.2441
17
1.2917
42
1.2311
17
1.2289
17
1.2252
17
1.2254
17
1.2248
17
1.2158
5
  1.2220
17
1.1325
1
1.2312
17
1.2203
17
  1.2300
17
1.2180
17
          1.1135
2
1.0987
2
 
Configuration interaction CID 1.2613
4
1.2727
38
1.2633
36
1.2507
36
1.2476
43
1.1040
1
1.1036
1
1.2250
36
1.1713
4
1.2386
6
1.1799
6
1.0870
1
1.0894
1
1.1044
1
1.1123
2
1.0963
2
1.0838
1
1.1045
1
1.0873
1
1.0840
1
1.1024
1
1.1023
1
    1.1051
2
1.0874
2
 
CISD 1.2621
4
1.2741
38
1.2645
36
1.2533
36
1.2476
41
  1.1053
1
1.2267
36
1.1730
4
1.2403
6
1.1818
6
1.0886
1
1.0912
1
1.1058
1
1.1138
2
1.0978
2
1.0854
1
1.1060
1
1.0889
1
1.0855
1
1.1037
1
1.1035
1
    1.1066
2
1.0889
2
 
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.3775
5
1.3189
45
1.2865
34
1.2830
36
1.2612
42
1.2609
38
1.2598
38
1.2516
38
1.2520
38
1.2399
34
1.2142
5
  1.2355
27
1.1206
1
1.2606
36
1.2367
33
  1.2415
29
1.2136
26
  1.1195
1
1.1195
1
    1.1436
2
1.0993
2
 
QCISD(T) 1.1900
1
1.1278
1
1.1278
1
1.1339
1
1.2675
35
1.1925
2
1.1919
2
1.2383
16
1.3507
4
1.1836
2
1.2031
6
1.1040
1
1.2445
28
1.1327
1
1.2510
27
1.2369
29
1.1008
1
1.2576
26
1.2311
23
1.1010
1
1.1331
1
1.1336
1
    1.1231
2
1.1046
2
 
QCISD(T)=FULL         1.2541
24
  1.2527
24
1.1297
1
    1.2198
5
    1.1312
1
1.2549
24
1.2420
22
1.2356
13
1.2594
22
1.2253
19
1.2165
12
    1.1276
2
1.1109
2
1.1204
2
1.1007
2
 
QCISD(TQ) 1.1939
1
1.1267
1
1.1267
1
1.1334
1
1.1902
11
1.1197
1
1.1995
12
1.1090
1
1.1090
1
1.1092
1
1.1541
5
1.1030
1
1.1046
1
1.1293
1
1.2012
12
1.1864
11
1.1581
6
1.2019
12
1.1848
5
1.1390
2
             
QCISD(TQ)=FULL         1.1962
10
  1.2057
11
      1.1644
4
      1.2079
11
1.1973
10
1.1778
4
1.2084
11
1.1889
7
1.1749
1
             
Coupled Cluster CCD 1.3659
5
1.2874
37
1.2773
36
1.2742
37
1.2909
44
1.2531
37
1.2526
37
1.2462
38
1.2377
34
1.2353
34
1.2076
5
  1.2290
28
1.1169
1
1.2537
37
1.2316
33
  1.2237
26
1.2091
26
  1.1157
1
1.1159
1
1.1882
6
1.1742
6
1.1120
2
1.0948
2
 
CCSD         1.2624
33
1.2557
1
1.2545
1
1.3412
2
1.1946
2
1.2272
21
1.2125
5
  1.2339
28
1.1189
1
1.2442
29
1.2300
29
1.2221
16
1.2442
28
1.2177
26
1.1706
11
1.1176
1
1.1177
1
    1.1158
2
1.0968
2
 
CCSD=FULL         1.2412
28
        1.2247
21
1.2096
5
  1.2329
27
1.1175
1
1.2428
28
1.2250
28
1.2121
15
1.2434
28
1.2114
25
1.1667
10
1.1144
1
1.1138
1
    1.1152
2
1.0931
2
 
CCSD(T) 1.1899
1
1.1271
1
1.1272
1
1.1335
1
1.2680
35
1.2410
18
1.2459
9
1.2371
16
1.2904
11
1.2389
9
1.2020
6
1.1035
1
1.2460
26
1.1317
1
1.2445
31
1.2498
34
1.2233
17
1.2483
29
1.2219
26
1.2129
15
1.1320
1
1.1325
1
1.1854
8
1.1715
8
1.1205
2
1.1041
2
 
CCSD(T)=FULL 1.1898
1
1.1270
1
1.1270
1
1.1333
1
1.2496
29
1.1191
1
1.1189
1
1.1087
1
1.1087
1
1.1074
1
1.1992
6
1.1017
1
1.2453
26
1.1302
1
1.2464
29
1.2336
28
1.2202
17
1.2421
23
1.2228
24
1.2181
14
1.1285
1
1.1283
1
1.1846
8
1.1696
8
1.1199
2
1.1002
2
 
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 aug-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 1.0785
2
1.0670
2
  1.0846
2
1.2890
58
1.2721
58
1.2848
58
1.2637
58
1.2780
58
1.2780
58
ROHF 1.0779
1
1.0670
1
               
density functional LSDA 1.1238
2
1.1085
2
    1.1611
1
1.1432
1
1.1491
1
1.1219
1
1.1381
1
1.1381
1
BLYP 1.1300
2
1.1109
2
    1.1629
1
1.1440
1
1.1513
1
1.1220
1
1.1486
1
1.1491
1
B1B95 1.0997
2
1.0879
2
    1.3639
31
1.3408
31
1.1310
1
1.1057
1
1.1265
1
1.1267
1
B3LYP 1.1155
2
1.0999
2
  1.1218
2
1.3313
58
1.3100
58
1.3266
58
1.3014
58
1.3179
58
1.3172
57
B3LYPultrafine 1.1155
2
1.0927
2
    1.1488
1
1.1320
1
1.1376
1
1.1099
1
1.1333
1
1.1336
1
B3PW91 1.1136
2
1.0911
2
    1.1465
1
1.1306
1
1.1351
1
1.1088
1
1.1307
1
1.1309
1
mPW1PW91 1.1103
2
1.0956
2
    1.1433
1
1.1278
1
1.1320
1
1.1060
1
1.1276
1
1.1279
1
M06-2X 1.0980
1
1.0884
2
    1.1375
1
1.1240
1
1.1243
1
1.0998
1
1.1239
1
1.1240
1
PBEPBE 1.1283
2
1.1146
2
  1.1319
2
1.1602
1
1.1424
1
1.1485
1
1.1212
1
1.1454
1
1.1457
1
PBEPBEultrafine 1.1283
2
1.1145
2
    1.1602
1
1.1424
1
1.1485
1
1.1212
1
1.1454
1
1.1457
1
PBE1PBE 1.1110
2
1.0968
2
    1.1438
1
1.1284
1
1.1326
1
1.1069
1
1.1282
1
1.1285
1
HSEh1PBE 1.1102
2
1.0959
2
    1.1443
1
1.1288
1
1.1332
1
1.1074
1
1.1282
1
1.1285
1
TPSSh 1.1195
2
1.1049
2
               
wB97X-D 1.1006
2
1.0883
2
    1.2444
16
1.2341
16
1.2372
16
1.2205
16
1.2298
16
1.2300
16
B97D3 1.1228
2
1.1086
2
               
Moller Plesset perturbation MP2 1.1315
2
1.1143
2
  1.1484
2
1.3749
58
1.3251
58
1.3673
58
1.3173
58
1.3614
58
1.3616
58
MP2=FULL 1.1328
2
1.1110
2
  1.1476
2
1.1959
1
1.1598
1
1.1814
1
1.1378
1
1.1754
1
1.1752
1
ROMP2 1.1314
1
1.1145
1
               
MP3 1.1076
2
1.0900
2
    1.1492
1
1.1338
1
1.1341
1
1.1110
1
1.1292
1
1.1288
1
MP3=FULL 1.1070
2
1.0866
2
               
MP4 1.1312
2
1.1140
2
    1.1824
1
1.1551
1
1.1718
1
1.1344
1
1.1647
1
1.1650
1
MP4=FULL 1.1286
2
1.1097
2
    1.1824
1
1.1551
1
1.1718
1
1.1344
1
1.1646
1
1.1647
1
B2PLYP 1.1136
2
1.0998
2
    1.1637
1
1.1411
1
1.1518
1
1.1191
1
1.1469
1
1.1471
1
B2PLYP=FULL 1.1134
2
1.0987
2
               
B2PLYP=FULLultrafine 1.1135
2
1.0987
2
               
Configuration interaction CID 1.1051
2
1.0874
2
    1.1524
1
1.1314
1
1.1381
1
1.1087
1
1.1331
1
1.1329
1
CISD 1.1066
2
1.0889
2
    1.1542
1
1.1330
1
1.1399
1
1.1103
1
1.1349
1
1.1347
1
Quadratic configuration interaction QCISD 1.1436
2
1.0993
2
               
QCISD(T) 1.1231
2
1.1046
2
    1.1695
1
1.1477
1
1.1559
1
1.1260
1
1.1500
1
1.1498
1
QCISD(T)=FULL 1.1204
2
1.1007
2
               
QCISD(TQ)         1.1700
1
1.1479
1
1.1559
1
1.1258
1
1.1502
1
1.1500
1
Coupled Cluster CCD 1.1120
2
1.0948
2
               
CCSD 1.1158
2
1.0968
2
               
CCSD=FULL 1.1152
2
1.0931
2
               
CCSD(T) 1.1205
2
1.1041
2
    1.1692
1
1.1473
1
1.1556
1
1.1255
1
1.1497
1
1.1495
1
CCSD(T)=FULL 1.1199
2
1.1002
2
    1.1692
1
1.1473
1
1.1556
1
1.1255
1
1.1495
1
1.1493
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.