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Comparison of levels of theory for S-Br


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 2.0924
1
PM3 2.0802
1
PM6 2.0519
1
composite G2 2.1725
3
G3 2.1733
3
G3B3 2.2066
3
G4 2.1897
3
CBS-Q 2.1589
3

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.1717
1
2.6063
1
2.1388
1
2.4207
1
2.1533
1
2.1533
1
2.1571
1
2.1653
1
2.1653
1
2.1286
1
2.1412
1
2.1681
1
2.1677
1
2.1471
1
2.1423
1
2.1671
1
2.1470
1
2.1421
1
2.1431
1
2.1680
1
2.1469
1
ROHF   2.3502
1
2.1398
1
2.3042
1
2.1543
1
2.1543
1
2.1579
1
2.1655
1
2.1655
1
  2.1425
1
2.1685
1
2.1679
1
2.1481
1
2.1435
1
2.1681
1
2.1482
1
2.1433
1
2.1441
1
2.1689
1
2.1481
1
density functional LSDA                                     2.1113
1
   
BLYP 2.2153
1
2.3642
1
2.1663
1
2.3318
1
2.1899
1
2.1899
1
2.1942
1
2.2076
1
2.2076
1
2.1601
1
2.1754
1
2.2039
1
2.2009
1
2.1813
1
  2.1996
1
2.1808
1
  2.1760
1
2.2000
1
2.1808
1
B1B95 2.1735
1
2.1127
1
2.1127
1
2.2749
1
2.1303
1
2.1303
1
2.1333
1
2.1426
1
2.1426
1
2.1033
1
2.1161
1
2.1408
1
2.1399
1
2.1214
1
  2.1393
1
2.1214
1
  2.1169
1
2.1400
1
2.1213
1
B3LYP 2.1947
1
2.3412
1
2.1420
1
2.3061
1
2.1634
1
2.1634
1
2.1671
1
2.1779
1
2.1779
1
2.1345
1
2.1486
1
2.1756
1
2.1737
1
2.1543
1
2.1497
1
2.1727
1
2.1540
1
2.1493
1
2.1494
1
2.1732
1
2.1540
1
B3LYPultrafine   2.3412
1
    2.1634
1
2.1634
1
2.1671
1
2.1779
1
  2.1345
1
2.1486
1
2.1756
1
2.1737
1
2.1543
1
  2.1727
1
2.1540
1
  2.1494
1
2.1732
1
2.1540
1
B3PW91 2.1839
1
2.3266
1
2.1248
1
2.2872
1
2.1432
1
2.1432
1
2.1463
1
2.1554
1
2.1554
1
2.1154
1
2.1285
1
2.1533
1
2.1528
1
2.1336
1
  2.1521
1
2.1336
1
  2.1289
1
2.1528
1
2.1336
1
mPW1PW91 2.1788
1
2.3219
1
2.1198
1
2.2815
1
2.1373
1
2.1373
1
2.1405
1
2.1494
1
2.1494
1
2.1100
1
2.1229
1
2.1476
1
2.1469
1
2.1276
1
  2.1464
1
2.1283
1
  2.1234
1
2.1471
1
2.1283
1
M06-2X 2.1700
1
2.3265
1
2.1231
1
2.2798
1
2.1378
1
2.1378
1
2.1412
1
2.1518
1
2.1518
1
2.1123
1
2.1260
1
2.1514
1
2.1488
1
2.1317
1
  2.1487
1
2.1317
1
  2.1276
1
2.1494
1
2.1316
1
PBEPBE 2.1945
1
2.3397
1
2.1376
1
2.3035
1
2.1572
1
2.1572
1
2.1607
1
2.1722
1
2.1722
1
2.1287
1
2.1426
1
2.1688
1
2.1667
1
2.1481
1
  2.1659
1
2.1480
1
  2.1431
1
2.1665
1
2.1481
1
PBEPBEultrafine   2.3397
1
    2.1572
1
2.1572
1
2.1607
1
2.1722
1
  2.1287
1
2.1426
1
2.1688
1
2.1667
1
2.1481
1
  2.1659
1
2.1480
1
  2.1431
1
2.1665
1
2.1481
1
PBE1PBE 2.1760
1
2.1176
1
2.1176
1
2.2800
1
2.1348
1
2.1348
1
2.1380
1
2.1472
1
2.1472
1
2.1074
1
2.1205
1
2.1454
1
2.1443
1
2.1255
1
  2.1439
1
2.1257
1
  2.1212
1
2.1446
1
2.1257
1
HSEh1PBE 2.1775
1
2.3239
1
2.1201
1
2.2842
1
2.1378
1
2.1378
1
2.1410
1
2.1507
1
2.1507
1
2.1101
1
2.1233
1
2.1488
1
2.1475
1
2.1291
1
  2.1469
1
2.1292
1
  2.1236
1
2.1476
1
2.1292
1
TPSSh 2.1886
1
2.3354
1
2.1319
1
2.2949
1
2.1840
3
2.1481
1
2.1512
1
2.1611
1
2.1611
1
2.1199
1
2.1335
1
2.1593
1
2.1968
3
2.1390
1
2.1350
1
2.1580
1
2.1389
1
2.1347
1
2.1343
1
2.1587
1
2.1389
1
wB97X-D 2.1784
1
2.3106
1
2.1201
1
2.2703
1
2.1361
1
2.1361
1
2.1394
1
2.1469
1
2.1469
1
2.1088
1
2.1213
1
2.1461
1
2.1450
1
2.1268
1
2.1228
1
2.1447
1
2.1267
1
2.1225
1
2.1222
1
2.1452
1
2.1267
1
B97D3 2.2079
1
2.3519
1
2.1451
1
2.3158
1
2.1678
1
2.1678
1
2.1716
1
2.1845
1
2.1845
1
2.1381
1
2.1527
1
2.1807
1
2.1774
1
2.1580
1
2.1533
1
2.1767
1
2.1574
1
2.1529
1
2.1527
1
2.1772
1
2.1985
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.1852
1
2.3077
1
2.1315
1
2.2793
1
2.1548
1
2.1548
1
2.1588
1
2.1601
1
2.1601
1
2.1128
1
2.1239
1
2.1604
1
2.1615
1
2.1276
1
2.1139
1
2.1666
1
2.1276
1
2.1125
1
2.1230
1
2.1678
1
2.1276
1
MP2=FULL 2.1850
1
2.3078
1
2.1309
1
2.2793
1
2.1518
1
2.1518
1
2.1560
1
2.1581
1
2.1581
1
2.0998
1
2.1177
1
2.1604
1
2.1603
1
2.1222
1
2.1097
1
2.1662
1
2.1176
1
2.1072
1
2.1164
1
2.1674
1
2.1166
1
ROMP2 2.1860
1
2.1300
1
2.1300
1
2.3383
1
2.1533
1
2.1534
1
2.1573
1
2.1589
1
2.1589
1
2.1119
1
2.1234
1
2.1592
1
2.1606
1
2.1264
1
  2.1659
1
    2.1218
1
2.1668
1
2.1260
1
MP3                                     2.1385
1
   
MP3=FULL                                     2.1331
1
   
MP4                                     2.1403
1
   
MP4=FULL                                     2.1343
1
   
B2PLYP 2.1894
1
2.3489
1
2.1364
1
2.3129
1
2.1577
1
2.1577
1
2.1616
1
2.1693
1
2.1693
1
2.1246
1
2.1384
1
2.1683
1
2.1670
1
2.1434
1
  2.1685
1
2.1434
1
  2.1387
1
2.1693
1
2.1434
1
B2PLYP=FULL 2.1894
1
2.3490
1
2.1360
1
2.3130
1
2.1567
1
2.1567
1
2.1607
1
2.1687
1
2.1687
1
2.1212
1
2.1365
1
2.1682
1
2.1666
1
2.1418
1
  2.1684
1
2.1404
1
  2.1367
1
2.1691
1
2.1401
1
B2PLYP=FULLultrafine 2.1894
1
2.3490
1
2.1360
1
2.3130
1
2.1905
3
2.1567
1
2.1607
1
2.1687
1
2.1687
1
2.1212
1
2.1365
1
2.1682
1
2.2033
3
2.1780
3
  2.1684
1
2.1769
3
  2.1367
1
2.1691
1
2.1401
1
Configuration interaction CID   2.3238
1
2.1406
1
2.2943
1
2.1630
1
    2.1692
1
    2.1335
1
  2.1722
1
2.1365
1
        2.1321
1
2.1752
1
2.1353
1
CISD   2.3689
1
2.1415
1
2.3355
1
2.1636
1
    2.1701
1
    2.1341
1
  2.1730
1
2.1368
1
        2.1325
1
2.1758
1
2.1356
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.4075
1
2.1495
1
2.3737
1
2.1720
1
2.1720
1
2.1760
1
2.1790
1
2.1790
1
2.1316
1
2.1430
1
2.1799
1
2.1819
1
2.1468
1
  2.1862
1
2.1462
1
  2.1424
1
2.1873
1
2.1460
1
QCISD(T)         2.1756
1
    2.1847
1
    2.1466
1
2.1851
1
2.1867
1
2.1502
1
  2.1910
1
2.1504
1
  2.1456
1
2.1928
1
2.1516
1
QCISD(T)=FULL         2.1724
1
  2.1770
1
      2.1413
1
  2.1855
1
2.1445
1
2.1308
1
2.1907
1
2.1402
1
2.1296
1
2.1395
1
2.1925
1
2.1391
1
Coupled Cluster CCD   2.3232
1
2.1450
1
2.2943
1
2.1685
1
2.1685
1
2.1726
1
2.1751
1
2.1751
1
2.1276
1
2.1395
1
2.1762
1
2.1781
1
2.1435
1
  2.1819
1
2.1428
1
  2.1390
1
2.1831
1
2.1426
1
CCSD         2.1698
1
2.1698
1
2.1738
1
2.1767
1
2.1767
1
2.1296
1
2.1408
1
2.1778
1
2.1796
1
2.1447
1
2.1295
1
2.1835
1
2.1440
1
2.1276
1
2.1404
1
2.1846
1
2.1438
1
CCSD=FULL         2.1667
1
        2.1174
1
2.1348
1
2.1773
1
2.1784
1
2.1392
1
2.1247
1
2.1832
1
2.1343
1
2.1231
1
2.1339
1
2.1842
1
2.1332
1
CCSD(T)         2.1741
1
2.1741
1
2.1785
1
2.1830
1
2.1830
1
2.1332
1
2.1449
1
2.1834
1
2.1851
1
2.1486
1
2.1327
1
2.1891
1
2.1487
1
2.1332
1
2.1439
1
2.1909
1
2.1488
1
CCSD(T)=FULL         2.1709
1
          2.1397
1
2.1831
1
2.1838
1
2.1429
1
2.1293
1
2.1888
1
2.1385
1
2.1276
1
2.1380
1
2.1906
1
2.1374
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 daug-cc-pVDZ daug-cc-pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 9.7464
1
  9.4195
1
  3.2630
1
2.9641
1
2.1455
1
  2.1438
1
ROHF             2.1464
1
  2.1449
1
density functional LSDA             2.1183
1
   
BLYP             2.1822
1
  2.1772
1
B1B95             2.1221
1
  2.1176
1
B3LYP 2.3126
1
  2.3133
1
  2.3622
1
2.3318
1
2.1549
1
  2.1503
1
B3LYPultrafine             2.1549
1
  2.1503
1
B3PW91             2.1343
1
  2.1300
1
mPW1PW91             2.1288
1
  2.1237
1
M06-2X             2.1327
1
  2.1288
1
PBEPBE             2.1491
1
  2.1441
1
PBEPBEultrafine             2.1491
1
  2.1441
1
PBE1PBE             2.1260
1
  2.1220
1
HSEh1PBE             2.1296
1
  2.1245
1
TPSSh             2.1396
1
  2.1351
1
wB97X-D 2.2788
1
  2.2799
1
  2.3262
1
2.2930
1
2.1276
1
  2.1232
1
B97D3             2.1600
1
  2.1539
1
Moller Plesset perturbation MP2 2.2682
1
  2.2695
1
  2.3005
1
2.2857
1
2.1259
1
  2.1216
1
MP2=FULL             2.1217
1
  2.1193
1
ROMP2             2.1245
1
  2.1204
1
MP3             2.1418
1
   
MP3=FULL             2.1379
1
   
MP4             2.1444
1
   
MP4=FULL             2.1397
1
   
B2PLYP             2.1431
1
  2.1389
1
B2PLYP=FULL             2.1417
1
  2.1382
1
B2PLYP=FULLultrafine             2.1417
1
  2.1382
1
Configuration interaction CID             2.1351
1
  2.1305
1
CISD             2.1354
1
  2.1309
1
Quadratic configuration interaction QCISD             2.1454
1
  2.1412
1
QCISD(T)             2.1497
1
  2.1446
1
QCISD(T)=FULL             2.1450
1
  2.1424
1
Coupled Cluster CCD             2.1421
1
  2.1377
1
CCSD             2.1434
1
  2.1392
1
CCSD=FULL             2.1388
1
  2.1368
1
CCSD(T)             2.1481
1
  2.1430
1
CCSD(T)=FULL             2.1434
1
  2.1408
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.