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 PBEPBE/cc-pVTZ
Calculated values were scaled by 0.9931.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 183 70 0.618
CH3CONH2 Acetamide 20 A 259 120 -139 2.152
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3COOH Acetic acid 18 A" 93 65 -28 1.435
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.300
CHONH2 formamide 12 A" 289 189 -99 1.525
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.441
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.209
CH3COCl Acetyl Chloride 15 A" 166 122 -44 1.358
C3F8 perfluoropropane 13 A2 276 213 -63 1.294
C6H4O2 parabenzoquinone 30 B3u 109 89 -19 1.214
C3H6O 2-Propen-1-ol 23 A 277 227 -50 1.221
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
CH3OCHO methyl formate 18 A" 130 103 -27 1.258
C5H8 Cyclopentene 18 A' 254 136 -118 1.867
C4H4N2 Pyridazine 13 A2 421 345 -76 1.220
C2H2N4 sym-tetrazine 18 B3u 254 118 -136 2.156
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.236
C4H6O2 2,3-Butanedione 13 Au 1111 902 -209 1.232
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.437
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.667
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.749
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 17 A" 815 661 -154 1.233
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.496
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 18 B1 90 -25 -114 -3.660
C3H6O Oxetane 23 B2 1228 997 -231 1.232
HCNO fulminic acid 5 Π 224 -221 -445 -1.013
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.512
COBr2 Carbonic dibromide 6 B2 512 330 -182 1.553
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.229
CH3ONO Methyl nitrite 15 A" 186 141 -45 1.318
C2F2 difluoroacetylene 4 Πg 270 202 -68 1.336
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1695 -1275 1.752
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1401 -1528 2.090
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1353 -372 1.275
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1185 -273 1.230
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1145 -296 1.259
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1008 -378 1.375
C5H8O Methyl cyclopropyl ketone 10 A' 1352 928 -424 1.457
C5H8O Methyl cyclopropyl ketone 11 A' 1201 898 -303 1.337
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.613
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.036
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3049 2021 0.337
C5H8O Methyl cyclopropyl ketone 31 A" 865 1391 526 0.622
C5H8O Methyl cyclopropyl ketone 33 A" 601 998 397 0.602
C5H8O Methyl cyclopropyl ketone 34 A" 265 577 312 0.459
SiF2+ Silicon difluoride cation 2 A1 350 264 -86 1.324
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.320
CH3OCH2CN Methoxyacetonitrile 15 A' 243 171 -72 1.419
CH3OCH2CN Methoxyacetonitrile 24 A" 113 86 -27 1.317
CH3OO methylperoxy radical 12 A" 170 123 -47 1.386
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.565
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 155 -109 1.707
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.501
C3H3 Propargyl radical 7 B1 490 405 -85 1.210
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.273
HClO4 perchloric acid 12 A" 191 148 -43 1.292
BF3+ boron trifluoride cation 3 E' 1662 1131 -530 1.469
BF3+ boron trifluoride cation 4 E' 411 262 -149 1.566
AsH3+ Arsine cation 2 A1 452 659 207 0.686
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.422
ClF3 Chlorine trifluoride 3 A1 328 266 -62 1.235
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.385
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.238
N2O4 Dinitrogen tetroxide 9 B2u 265 194 -71 1.369
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.472
C3 carbon trimer 3 Πu 63 -57 -121 -1.106
C4 Carbon tetramer 4 Πg 323 209 -114 1.548
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.385
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.674
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.649
ClONO2 Chlorine nitrate 7 A' 273 221 -52 1.236
ClOO chloroperoxy radical 3 A' 201 293 91 0.688
H2OH2O water dimer 8 A' 103 156 53 0.660
H2OH2O water dimer 11 A" 108 175 67 0.618
H2OH2O water dimer 12 A" 88 71 -17 1.246
H2POH Phosphinous acid 9 A" 375 246 -129 1.526
Mg2 Magnesium diatomic 1 Σg 51 101 50 0.507
ClONO chlorine nitrite 4 A' 406 292 -114 1.392
ClONO chlorine nitrite 5 A' 270 156 -114 1.735
CH3BO Borane, methyloxo- 7 E 897 1395 499 0.643
HSO3 HOSO2 3 A 1296 1063 -233 1.219