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 LSDA/6-311G*
Calculated values were scaled by 0.9837.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 184 71 0.616
CH3COOH Acetic acid 18 A" 93 66 -27 1.416
CH3OH Methyl alcohol 12 A" 200 359 159 0.557
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 325 111 0.658
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.229
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.224
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.596
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.421
C3H6O 2-Propen-1-ol 24 A 188 120 -68 1.569
CH3OCHO methyl formate 18 A" 130 107 -23 1.220
C5H8 Cyclopentene 18 A' 254 169 -85 1.500
C4H4N2 Pyridazine 13 A2 421 337 -84 1.249
C2H2N4 sym-tetrazine 5 Au 335 264 -71 1.269
C2H2N4 sym-tetrazine 18 B3u 254 18 -236 14.026
NH2CN cyanamide 6 A' 487 398 -89 1.224
C4H6O2 2,3-Butanedione 13 Au 1111 886 -225 1.254
C4H6O2 2,3-Butanedione 16 Au 48 32 -16 1.509
C4H6O2 2,3-Butanedione 21 Bg 240 75 -165 3.198
C5H12 Propane, 2,2-dimethyl- 12 T1 203 334 131 0.609
C3O2 Carbon suboxide 7 Πu 61 94 33 0.646
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.856
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
HCNO fulminic acid 5 Π 224 -107 -331 -2.095
C3H6O Oxetane 18 B1 90 -9 -99 -9.640
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
COBr2 Carbonic dibromide 4 B1 757 507 -250 1.494
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 183 -44 1.239
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.352
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1737 -1233 1.710
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1382 -1547 2.120
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1357 -368 1.271
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1150 -291 1.253
C5H8O Methyl cyclopropyl ketone 9 A' 1386 992 -394 1.396
C5H8O Methyl cyclopropyl ketone 10 A' 1352 938 -414 1.442
C5H8O Methyl cyclopropyl ketone 11 A' 1201 917 -284 1.310
C5H8O Methyl cyclopropyl ketone 12 A' 1170 743 -427 1.575
C5H8O Methyl cyclopropyl ketone 13 A' 1096 363 -733 3.017
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3012 1984 0.341
C5H8O Methyl cyclopropyl ketone 31 A" 865 1356 491 0.638
C5H8O Methyl cyclopropyl ketone 33 A" 601 992 391 0.606
C5H8O Methyl cyclopropyl ketone 34 A" 265 580 315 0.457
LiOH lithium hydroxide 3 Π 257 378 122 0.678
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.339
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.664
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.342
C2H Ethynyl radical 3 Π 372 158 -214 2.354
CH3 Methyl radical 2 A2" 606 491 -116 1.236
CH2OH Hydroxymethyl radical 9 A 234 438 204 0.534
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 878 -258 1.294
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 160 -104 1.654
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.393
C3H3 Propargyl radical 7 B1 490 395 -95 1.242
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.314
C2Cl2 dichloroacetylene 4 Πg 333 251 -82 1.325
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.294
BF3+ boron trifluoride cation 3 E' 1662 1199 -463 1.386
BF3+ boron trifluoride cation 4 E' 411 268 -143 1.536
SF4 Sulfur tetrafluoride 4 A1 228 186 -42 1.223
BrF3 Bromine trifluoride 3 A1 242 197 -45 1.226
BrF5 bromine pentafluoride 6 B2 281 192 -89 1.460
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.283
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.251
ZnCl Zinc monochloride 1 Σ 391 288 -102 1.355
PCl5 Phosphorus pentachloride 2 A1' 370 263 -107 1.408
S8 Octasulfur 3 B1 411 315 -96 1.305
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
N2O3 Dinitrogen trioxide 9 A" 63 154 91 0.409
C3 carbon trimer 3 Πu 63 -81 -145 -0.778
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.416
SF5Cl sulfur chloropentafluoride 7 B2 505 297 -208 1.698
SF5Cl sulfur chloropentafluoride 11 E 397 235 -162 1.687
H3O+ hydronium cation 2 A1 954 556 -398 1.717
ZnH Zinc monohydride 1 Σ 1608 1163 -445 1.383
ClOO chloroperoxy radical 3 A' 201 311 109 0.648
B2H6 Diborane 14 B2u 368 257 -111 1.431
H2OH2O water dimer 6 A' 311 513 202 0.607
H2OH2O water dimer 7 A' 143 300 157 0.476
H2OH2O water dimer 10 A" 523 854 331 0.612
H2OH2O water dimer 11 A" 108 197 89 0.548
H2OH2O water dimer 12 A" 88 -126 -214 -0.698
H2POH Phosphinous acid 9 A" 375 249 -126 1.505
Mg2 Magnesium diatomic 1 Σg 51 118 67 0.432
ZnCH3 Zinc monomethyl 6 E 315 607 292 0.519
ClONO chlorine nitrite 4 A' 406 329 -77 1.233
ClONO chlorine nitrite 5 A' 270 161 -109 1.672
CH3BO Borane, methyloxo- 7 E 897 1383 486 0.649
HSO3 HOSO2 3 A 1296 1045 -251 1.240