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 CCD/cc-pVDZ
Calculated values were scaled by 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
HCN+ hydrogen cyanide cation 1 Σ 3050 3519 469 0.867
HCN+ hydrogen cyanide cation 2 Σ 1800 2717 917 0.662
CHONH2 formamide 12 A" 289 -259 -547 -1.116
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.422
C3F8 perfluoropropane 13 A2 276 217 -59 1.272
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.761
C5H8 Cyclopentene 18 A' 254 172 -82 1.479
CH2NN diazomethane 6 B1 406 290 -116 1.402
NH2CN cyanamide 5 A' 408 730 322 0.559
C4H6O2 2,3-Butanedione 21 Bg 240 126 -114 1.910
C3H6O Oxetane 18 B1 90 42 -47 2.121
HCNO fulminic acid 5 Π 224 -21 -246 -10.435
COBr2 Carbonic dibromide 4 B1 757 506 -251 1.497
COBr2 Carbonic dibromide 6 B2 512 345 -167 1.484
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.266
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
C5H8O Methyl cyclopropyl ketone 34 A" 265 580 315 0.457
C5H8O Methyl cyclopropyl ketone 33 A" 601 1015 414 0.592
C5H8O Methyl cyclopropyl ketone 31 A" 865 1393 528 0.621
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3036 2008 0.339
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.056
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.607
C5H8O Methyl cyclopropyl ketone 11 A' 1201 904 -297 1.328
C5H8O Methyl cyclopropyl ketone 10 A' 1352 947 -405 1.428
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1032 -354 1.343
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1405 -1524 2.085
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1778 -1192 1.670
CN Cyano radical 1 Σ 2069 2529 460 0.818
C2H Ethynyl radical 3 Π 372 728 357 0.510
CH3 Methyl radical 2 A2" 606 382 -225 1.588
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2OH Hydroxymethyl radical 9 A 234 427 193 0.548
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.466
AsH3+ Arsine cation 2 A1 452 677 225 0.668
O3 Ozone 3 B2 1042 1650 608 0.632
VO Vanadium monoxide 1 Σ 1011 1886 874 0.536
SiP Silicon monophosphide 1 Σ 616 917 302 0.671
N2O3 Dinitrogen trioxide 9 A" 63 146 83 0.432
FOOF Perfluoroperoxide 1 A 1210 952 -258 1.271
C3 carbon trimer 3 Πu 63 128 65 0.496
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.275
PN+ phosphorus nitride cation 1 Σ 1200 1966 766 0.610
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.594
Cl3- trichloride anion 2 Σu 327 242 -85 1.349
H2POH Phosphinous acid 9 A" 375 233 -142 1.611
PO Phosphorus monoxide 1 Σ 1233 5154 3921 0.239
H2OH2O water dimer 8 A' 103 147 44 0.700
H2OH2O water dimer 11 A" 108 160 52 0.676
CH3BO Borane, methyloxo- 7 E 897 1400 503 0.641
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.367
SF5Cl sulfur chloropentafluoride 7 B2 505 321 -184 1.572
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.568