National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at CCD/3-21G*
Calculated values were scaled by 0.9565.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
HCN+ hydrogen cyanide cation 1 Σ 3050 3558 508 0.857
HCN+ hydrogen cyanide cation 2 Σ 1800 2764 964 0.651
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C3F8 perfluoropropane 13 A2 276 203 -73 1.361
C3H6O 2-Propen-1-ol 22 A 377 300 -77 1.257
C3H6O 2-Propen-1-ol 24 A 188 90 -98 2.098
C5H8 Cyclopentene 18 A' 254 114 -140 2.225
C2H3NO3 Oxamic acid 3 A' 2600 3394 794 0.766
C2H3NO3 Oxamic acid 15 A' 328 261 -67 1.257
C2H3NO3 Oxamic acid 17 A" 815 620 -195 1.315
C2H3NO3 Oxamic acid 18 A" 745 589 -156 1.265
C2H3NO3 Oxamic acid 21 A" 162 107 -55 1.513
C4H2 Diacetylene 9 Πu 231 132 -99 1.751
C4H2 Diacetylene 7 Πg 482 -637 -1119 -0.757
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.284
C4H6O2 2,3-Butanedione 16 Au 48 78 30 0.617
C2H2N4 sym-tetrazine 13 B2u 883 477 -406 1.853
CH2N4 1H-Tetrazole 11 A' 925 732 -193 1.264
C3H6O Oxetane 23 B2 1228 941 -287 1.305
HCNO fulminic acid 3 Σ 1254 980 -275 1.280
HCNO fulminic acid 5 Π 224 489 264 0.459
C5H8 1,4-Pentadiene 16 A 137 294 157 0.466
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.304
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.498
C6H8 1,4-Cyclohexadiene 19 B1u 108 79 -29 1.369
C5H8O Methyl cyclopropyl ketone 34 A" 265 612 347 0.433
C5H8O Methyl cyclopropyl ketone 33 A" 601 1062 461 0.566
C5H8O Methyl cyclopropyl ketone 32 A" 822 1191 369 0.690
C5H8O Methyl cyclopropyl ketone 31 A" 865 1454 589 0.595
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3022 1994 0.340
C5H8O Methyl cyclopropyl ketone 13 A' 1096 365 -731 3.000
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.613
C5H8O Methyl cyclopropyl ketone 11 A' 1201 845 -356 1.422
C5H8O Methyl cyclopropyl ketone 10 A' 1352 951 -401 1.422
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1073 -313 1.291
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1142 -299 1.262
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1162 -296 1.255
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1471 -1458 1.992
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1676 -1294 1.773
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.363
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.585
FCO+ Carbonyl fluoride cation 3 Π 650 464 -186 1.401
C2H Ethynyl radical 3 Π 372 735 363 0.506
CH3 Methyl radical 2 A2" 606 427 -179 1.419
CH2OH Hydroxymethyl radical 9 A 234 407 173 0.574
H2CCCCH2 Butatriene 10 B2g 544 278 -266 1.954
H2CCCCH2 Butatriene 16 B3g 330 250 -80 1.318
OH- hydroxide anion 1 Σ 3738 2547 -1191 1.468
OH Hydroxyl radical 1 Σ 3738 3135 -603 1.192
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
HF Hydrogen fluoride 1 Σ 4138 3553 -585 1.165
H2O2 Hydrogen peroxide 4 A 371 119 -252 3.107
O2+ diatomic oxygen cation 1 Σg 1906 1260 -646 1.513
AsH3+ Arsine cation 2 A1 452 658 206 0.687
N2O Nitrous oxide 3 Π 596 457 -140 1.306
VO Vanadium monoxide 1 Σ 1011 1556 544 0.650
N2O Nitrous oxide 2 Σ 1298 1030 -268 1.260
TiO Titanium monoxide 1 Σ 1009 1608 599 0.628
PO2 Phosphorus dioxide 3 B2 1328 1758 431 0.755
FOOF Perfluoroperoxide 5 B 614 891 277 0.689
FOOF Perfluoroperoxide 4 A 202 129 -73 1.569
FOOF Perfluoroperoxide 1 A 1210 883 -327 1.371
NH2- amino anion 1 A1 3122 2502 -620 1.248
NH2- amino anion 3 B2 3190 2547 -643 1.253
HClO4 perchloric acid 12 A" 191 110 -81 1.732
H3O+ hydronium cation 2 A1 954 291 -663 3.278
C2Cl2+ dichloroacetylene cation 5 Πu 233 173 -60 1.343
NO Nitric oxide 1 Σ 1904 3555 1651 0.536
FO Oxygen monofluoride 1 Σ 1053 1956 903 0.538
Cl3- trichloride anion 2 Σu 327 255 -72 1.283
C3 carbon trimer 3 Πu 63 -152 -216 -0.416
NCO isocyanato radical 1 Σ 1921 1516 -405 1.267
H2OH2O water dimer 6 A' 311 492 181 0.632
H2OH2O water dimer 7 A' 143 259 116 0.552
H2OH2O water dimer 8 A' 103 207 104 0.498
H2OH2O water dimer 10 A" 523 785 262 0.666
H2OH2O water dimer 11 A" 108 213 105 0.507
H2OH2O water dimer 12 A" 88 134 46 0.659
Na2 Sodium diatomic 1 Σg 159 121 -38 1.317
BeF2 Beryllium fluoride 3 Πu 343 264 -79 1.300
PS phosphorus sulfide 1 Σ 739 1420 681 0.521
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.744
BrNO Nitrosyl bromide 1 A' 1832 1390 -443 1.319
BrONO Bromine nitrite 1 A' 1723 1364 -359 1.263
ONONO Nitrosyl nitrite 1 A1 1740 1363 -377 1.277
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.309
SF5Cl sulfur chloropentafluoride 5 B1 625 481 -144 1.299
SF5Cl sulfur chloropentafluoride 7 B2 505 332 -173 1.520
SF5Cl sulfur chloropentafluoride 11 E 397 261 -136 1.518
ZnH2 Zinc hydride 2 Σu 1889 1451 -439 1.302
ZnH2 Zinc hydride 3 Πu 633 37 -595 17.071
SCN thiocyanato radical 1 Σ 1942 2397 455 0.810
ClONO2 Chlorine nitrate 9 A" 124 95 -29 1.307
CH3BO Borane, methyloxo- 7 E 897 1479 582 0.607
ONONO Nitrosyl nitrite 7 B2 1697 1311 -386 1.294
ONONO Nitrosyl nitrite 9 B2 380 604 224 0.629
H2POH Phosphinous acid 9 A" 375 213 -163 1.766
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519