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 QCISD/6-31G**
Calculated values were scaled by 0.9414.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 210 65 0.692
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3COCH3 Acetone 12 A2 77 49 -28 1.575
C6H6 Benzene 8 B2g 703 539 -164 1.303
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 307 93 0.698
C2H2 Acetylene 4 Πg 612 438 -174 1.397
CHONH2 formamide 12 A" 289 -139 -428 -2.073
CBr2F2 Methane, dibromodifluoro- 3 A1 140 319 179 0.439
C3F8 perfluoropropane 13 A2 276 212 -64 1.301
C6H4O2 parabenzoquinone 3 Ag 1667 3088 1421 0.540
C6H4O2 parabenzoquinone 4 Ag 1147 1701 554 0.674
C6H4O2 parabenzoquinone 5 Ag 770 1605 835 0.480
C6H4O2 parabenzoquinone 6 Ag 443 1120 677 0.396
C6H4O2 parabenzoquinone 12 B1u 1354 3070 1716 0.441
C6H4O2 parabenzoquinone 13 B1u 944 1678 734 0.563
C6H4O2 parabenzoquinone 14 B1u 728 1330 602 0.547
C6H4O2 parabenzoquinone 17 B2g 241 919 678 0.262
C6H4O2 parabenzoquinone 19 B2u 1592 3086 1494 0.516
C6H4O2 parabenzoquinone 22 B2u 408 1042 634 0.392
C6H4O2 parabenzoquinone 30 B3u 109 81 -27 1.336
CH3COOCH3 methyl acetate 27 A" 110 70 -40 1.570
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.388
C6H5CHO benzaldehyde 32 A" 688 537 -151 1.281
C6H5NO2 Nitrobenzene 22 B1 675 521 -154 1.297
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.794
C6H5Cl chlorobenzene 18 B1 685 530 -155 1.292
C5H12 Pentane 23 A2 131 101 -30 1.295
C5H8 Cyclopentene 18 A' 254 159 -95 1.593
NH2CN cyanamide 5 A' 408 636 228 0.642
C4H6O2 2,3-Butanedione 21 Bg 240 113 -127 2.121
C6H5F Fluorobenzene 18 B1 685 530 -155 1.292
HCNO fulminic acid 5 Π 224 -102 -326 -2.199
C6H4F2 1,4-difluorobenzene 16 B2g 692 514 -178 1.346
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 16 A" 984 758 -226 1.298
C2H3NO3 Oxamic acid 21 A" 162 42 -120 3.889
C3H6O Oxetane 18 B1 90 -53 -143 -1.702
C5H8 1,4-Pentadiene 16 A 137 283 146 0.483
HCCCl Chloroacetylene 5 Π 326 231 -95 1.409
COBr2 Carbonic dibromide 4 B1 757 488 -269 1.553
COBr2 Carbonic dibromide 6 B2 512 327 -185 1.568
C2F2 difluoroacetylene 4 Πg 270 195 -75 1.384
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1438 -1491 2.038
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1053 -333 1.316
C5H8O Methyl cyclopropyl ketone 10 A' 1352 949 -403 1.424
C5H8O Methyl cyclopropyl ketone 11 A' 1201 896 -305 1.340
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.609
C5H8O Methyl cyclopropyl ketone 13 A' 1096 355 -741 3.088
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3028 2000 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1423 558 0.608
C5H8O Methyl cyclopropyl ketone 32 A" 822 1178 356 0.698
C5H8O Methyl cyclopropyl ketone 33 A" 601 1020 419 0.589
C5H8O Methyl cyclopropyl ketone 34 A" 265 575 310 0.461
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1702 -1268 1.745
GeO2 Germanium dioxide 3 Πu 196 150 -45 1.300
NaOH sodium hydroxide 3 Π 300 99 -201 3.029
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 107 -64 1.601
CH3 Methyl radical 2 A2" 606 395 -212 1.536
CH2OH Hydroxymethyl radical 8 A 482 710 228 0.679
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 85 -273 4.191
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 117 -147 2.248
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 856 -280 1.327
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 263 -97 1.367
C2Cl2 dichloroacetylene 4 Πg 333 178 -155 1.874
C2Cl2+ dichloroacetylene cation 5 Πu 233 166 -67 1.404
HClO4 perchloric acid 12 A" 191 143 -48 1.333
BF3+ boron trifluoride cation 3 E' 1662 568 -1094 2.926
BF3+ boron trifluoride cation 4 E' 411 -1046 -1457 -0.393
CuCl Copper monochloride 1 Σ 418 263 -155 1.588
FOOF Perfluoroperoxide 1 A 1210 946 -264 1.280
AsH3+ Arsine cation 2 A1 452 661 209 0.684
BrF5 bromine pentafluoride 6 B2 281 220 -61 1.278
ZnCN Zinc monocyanide 3 Π 212 80 -132 2.637
PCl5 Phosphorus pentachloride 2 A1' 370 276 -94 1.342
N2O3 Dinitrogen trioxide 9 A" 63 133 70 0.474
Li2O dilithium oxide 3 Πu 112 42 -69 2.647
C3 carbon trimer 3 Πu 63 47 -17 1.354
TiO Titanium monoxide 1 Σ 1009 4403 3394 0.229
CaOH Calcium monohydroxide 2 Σ 353 599 246 0.589
CaOH Calcium monohydroxide 3 Π 609 378 -231 1.611
C4 Carbon tetramer 4 Πg 323 252 -71 1.282
CuF Copper monofluoride 1 Σ 623 471 -151 1.321
CuH Copper monohydride 1 Σ 1941 613 -1329 3.168
SF5Cl sulfur chloropentafluoride 5 B1 625 447 -178 1.397
SF5Cl sulfur chloropentafluoride 7 B2 505 307 -198 1.644
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.649
ZnH2 Zinc hydride 3 Πu 633 462 -171 1.370
Cl3- trichloride anion 2 Σu 327 219 -108 1.493
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 51 14 -38 3.758
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
CH3BO Borane, methyloxo- 7 E 897 1432 535 0.626