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 MP2=FULL/cc-pVTZ
Calculated values were scaled by 0.9494.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CH3CONH2 Acetamide 20 A 259 117 -142 2.208
CH3OH Methyl alcohol 12 A" 200 297 97 0.673
CH3COCH3 Acetone 12 A2 77 38 -39 2.015
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 311 97 0.687
HCN+ hydrogen cyanide cation 1 Σ 3050 3515 466 0.868
HCN+ hydrogen cyanide cation 2 Σ 1800 2703 903 0.666
CHONH2 formamide 12 A" 289 159 -129 1.812
CBr2F2 Methane, dibromodifluoro- 3 A1 140 336 196 0.416
CH3COCH2CH3 2-Butanone 33 A" 87 16 -71 5.444
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.672
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.757
C4H8O Furan, tetrahydro- 33 B 137 65 -72 2.097
C4H9N Pyrrolidine 36 A" 65 49 -16 1.333
C5H8 Cyclopentene 18 A' 254 180 -74 1.414
CH2NN diazomethane 6 B1 406 234 -172 1.739
NH2CN cyanamide 5 A' 408 610 202 0.669
C4H6O2 2,3-Butanedione 21 Bg 240 133 -107 1.805
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.420
C3H6O Oxetane 18 B1 90 -70 -160 -1.277
HCNO fulminic acid 5 Π 224 -337 -561 -0.665
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
CO+ carbon monoxide cation 1 Σ 2214 2731 517 0.811
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1679 -1291 1.769
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1413 -1516 2.073
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1009 -377 1.374
C5H8O Methyl cyclopropyl ketone 10 A' 1352 934 -418 1.447
C5H8O Methyl cyclopropyl ketone 11 A' 1201 899 -302 1.336
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.608
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.065
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3041 2013 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1399 534 0.618
C5H8O Methyl cyclopropyl ketone 33 A" 601 999 398 0.601
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
CN Cyano radical 1 Σ 2069 2761 692 0.749
C2H Ethynyl radical 2 Σ 1841 2406 566 0.765
C2H Ethynyl radical 3 Π 372 779 408 0.477
CH3OO methylperoxy radical 12 A" 170 122 -48 1.392
CH3 Methyl radical 2 A2" 606 476 -131 1.274
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.566
CH3CO Acetyl radical 4 A' 1420 3030 1610 0.469
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.313
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
AsH3+ Arsine cation 2 A1 452 685 233 0.659
D2O Deuterium oxide 1 A1 2671 3677 1006 0.726
D2O Deuterium oxide 3 B2 2788 3791 1003 0.735
O3 Ozone 3 B2 1042 2102 1060 0.496
NO Nitric oxide 1 Σ 1904 3065 1160 0.621
NO2 Nitrogen dioxide 3 B2 1618 11913 10295 0.136
N2O3 Dinitrogen trioxide 9 A" 63 161 98 0.391
VO Vanadium monoxide 1 Σ 1011 1992 980 0.508
C3 carbon trimer 3 Πu 63 179 116 0.354
SiP Silicon monophosphide 1 Σ 616 973 357 0.633
SF5Cl sulfur chloropentafluoride 5 B1 625 478 -147 1.308
SF5Cl sulfur chloropentafluoride 7 B2 505 323 -182 1.563
SF5Cl sulfur chloropentafluoride 11 E 397 258 -139 1.540
SO+ sulfur monoxide cation 1 Σ 1360 3544 2184 0.384
SCN thiocyanato radical 1 Σ 1942 2396 453 0.811
PN+ phosphorus nitride cation 1 Σ 1200 1604 404 0.748
NCO isocyanato radical 1 Σ 1921 2349 428 0.818
H2POH Phosphinous acid 9 A" 375 258 -118 1.457
ClONO chlorine nitrite 4 A' 406 288 -118 1.411
CH3BO Borane, methyloxo- 7 E 897 1412 515 0.635
ONONO Nitrosyl nitrite 9 B2 380 223 -157 1.708