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 mPW1PW91/6-31G*
Calculated values were scaled by 0.9483.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 137 -122 1.894
CH3COOH Acetic acid 18 A" 93 73 -20 1.277
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3OH Methyl alcohol 12 A" 200 329 129 0.608
CH3COCH3 Acetone 12 A2 77 21 -56 3.740
CHONH2 formamide 12 A" 289 146 -143 1.975
CH3NO2 Methane, nitro- 11 A" 1583 3061 1478 0.517
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.434
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.456
C3F8 perfluoropropane 13 A2 276 207 -69 1.335
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.188
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.688
C5H8 Cyclopentene 18 A' 254 140 -114 1.818
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.674
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.302
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.284
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.438
C3H6O Oxetane 18 B1 90 48 -42 1.883
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.501
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.533
C5H8 1,4-Pentadiene 16 A 137 283 146 0.484
CH3ONO Methyl nitrite 15 A" 186 116 -70 1.601
C5H8O Methyl cyclopropyl ketone 13 A' 1096 356 -740 3.081
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3020 1992 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1403 538 0.616
C5H8O Methyl cyclopropyl ketone 33 A" 601 1012 411 0.594
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1738 -1232 1.709
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1419 -1510 2.064
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1022 -364 1.356
C5H8O Methyl cyclopropyl ketone 10 A' 1352 939 -413 1.440
C5H8O Methyl cyclopropyl ketone 11 A' 1201 901 -300 1.333
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.608
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.793
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.617
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.555
CH3 Methyl radical 2 A2" 606 433 -173 1.399
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
CH3OO methylperoxy radical 12 A" 170 134 -36 1.268
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.279
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.311
BF3+ boron trifluoride cation 4 E' 411 -193 -604 -2.130
BF3+ boron trifluoride cation 3 E' 1662 900 -761 1.846
AsH3+ Arsine cation 2 A1 452 671 219 0.673
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.329
C3 carbon trimer 3 Πu 63 141 78 0.449
ZnCN Zinc monocyanide 3 Π 212 67 -145 3.145
CaOH Calcium monohydroxide 2 Σ 353 600 247 0.588
CaOH Calcium monohydroxide 3 Π 609 340 -269 1.792
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
TiO2 Titanium dioxide 1 A1 959 339 -620 2.832
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.289
PCl5 Phosphorus pentachloride 2 A1' 370 269 -101 1.374
ClOO chloroperoxy radical 2 A' 414 277 -136 1.492
ClOO chloroperoxy radical 3 A' 201 121 -81 1.671
SF5Cl sulfur chloropentafluoride 5 B1 625 446 -179 1.401
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.671
SF5Cl sulfur chloropentafluoride 11 E 397 238 -159 1.670
H2OH2O water dimer 7 A' 143 222 79 0.645
H2OH2O water dimer 11 A" 108 165 57 0.655
H2OH2O water dimer 12 A" 88 50 -38 1.763
H2POH Phosphinous acid 9 A" 375 252 -123 1.487
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
CH3BO Borane, methyloxo- 7 E 897 1415 518 0.634
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.597