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 MP2=FULL/3-21G*
Calculated values were scaled by 0.948.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 364 164 0.550
C2H2 Acetylene 4 Πg 612 482 -130 1.270
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 201 -75 1.373
CH3COOCH3 methyl acetate 26 A" 136 97 -39 1.408
CH3COOCH3 methyl acetate 27 A" 110 86 -24 1.283
C3H6O 2-Propen-1-ol 24 A 188 93 -95 2.019
CO2 Carbon dioxide 3 Πu 667 523 -144 1.275
C5H8 Cyclopentene 18 A' 254 129 -125 1.972
CH2N4 1H-Tetrazole 11 A' 925 700 -225 1.322
C2H2N4 sym-tetrazine 3 Ag 1009 792 -217 1.273
C2H2N4 sym-tetrazine 13 B2u 883 664 -219 1.330
CH2NN diazomethane 6 B1 406 251 -155 1.616
C4H6O2 2,3-Butanedione 16 Au 48 70 22 0.687
C4H6O2 2,3-Butanedione 21 Bg 240 94 -146 2.563
C4H2 Diacetylene 7 Πg 482 -693 -1175 -0.695
C4H2 Diacetylene 8 Πu 630 497 -133 1.268
C4H2 Diacetylene 9 Πu 231 120 -111 1.918
C2H3NO3 Oxamic acid 3 A' 2600 3322 722 0.783
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.285
C2H3NO3 Oxamic acid 17 A" 815 634 -181 1.286
C2H3NO3 Oxamic acid 21 A" 162 109 -53 1.481
C3H6O Oxetane 7 A1 1018 800 -218 1.273
C3H6O Oxetane 18 B1 90 25 -65 3.657
C3H6O Oxetane 23 B2 1228 918 -310 1.338
Zn(CH3)2 dimethyl zinc 11 E' 134 -98 -232 -1.370
C5H8 1,4-Pentadiene 16 A 137 296 159 0.462
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.282
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.503
COBr2 Carbonic dibromide 6 B2 512 327 -185 1.565
C6H8 1,4-Cyclohexadiene 19 B1u 108 58 -50 1.866
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1578 -1392 1.883
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1466 -1463 1.998
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1136 -305 1.269
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1068 -318 1.298
C5H8O Methyl cyclopropyl ketone 10 A' 1352 943 -409 1.434
C5H8O Methyl cyclopropyl ketone 11 A' 1201 839 -362 1.431
C5H8O Methyl cyclopropyl ketone 12 A' 1170 722 -448 1.620
C5H8O Methyl cyclopropyl ketone 13 A' 1096 364 -732 3.008
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3034 2006 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1456 591 0.594
C5H8O Methyl cyclopropyl ketone 32 A" 822 1196 374 0.688
C5H8O Methyl cyclopropyl ketone 33 A" 601 1057 456 0.568
C5H8O Methyl cyclopropyl ketone 34 A" 265 609 344 0.435
FCN Cyanogen fluoride 3 Π 451 354 -97 1.274
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.368
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.553
CCl2 dichloromethylene 3 B2 758 596 -162 1.273
FCO+ Carbonyl fluoride cation 3 Π 650 445 -205 1.460
CN Cyano radical 1 Σ 2069 2480 412 0.834
C2H Ethynyl radical 3 Π 372 767 396 0.484
CH3 Methyl radical 2 A2" 606 405 -202 1.498
CH2OH Hydroxymethyl radical 8 A 482 705 223 0.684
CH2OH Hydroxymethyl radical 9 A 234 429 195 0.546
H2CCCCH2 Butatriene 10 B2g 544 209 -335 2.601
H2CCCCH2 Butatriene 16 B3g 330 226 -104 1.462
CH3CO Acetyl radical 4 A' 1420 3020 1600 0.470
OH- hydroxide anion 1 Σ 3738 2673 -1066 1.399
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.638
CH2CHO Vinyloxy radical 10 A" 703 1020 317 0.689
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.340
HClO4 perchloric acid 12 A" 191 114 -77 1.675
BF3+ boron trifluoride cation 3 E' 1662 2065 404 0.805
SOCl2 thionyl chloride 6 A" 284 223 -61 1.271
H2O2 Hydrogen peroxide 4 A 371 145 -226 2.563
N2 Nitrogen diatomic 1 Σg 2359 1751 -607 1.347
O2 Oxygen diatomic 1 Σg 1580 914 -666 1.728
O2+ diatomic oxygen cation 1 Σg 1906 667 -1239 2.858
HN3 hydrogen azide 4 A' 1151 878 -272 1.310
FOOF Perfluoroperoxide 1 A 1210 872 -338 1.388
FOOF Perfluoroperoxide 4 A 202 134 -68 1.510
FOOF Perfluoroperoxide 5 B 614 883 269 0.696
AsH3+ Arsine cation 2 A1 452 675 223 0.669
BeF2 Beryllium fluoride 3 Πu 343 257 -86 1.336
N2O Nitrous oxide 1 Σ 2282 1794 -488 1.272
N2O Nitrous oxide 2 Σ 1298 974 -325 1.333
N2O Nitrous oxide 3 Π 596 458 -138 1.302
NO Nitric oxide 1 Σ 1904 4212 2308 0.452
NO+ nitric oxide cation 1 Σ 2377 1432 -944 1.659
N2O3 Dinitrogen trioxide 2 A' 1652 1226 -426 1.348
N2O3 Dinitrogen trioxide 3 A' 1305 1027 -278 1.270
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.941
N2O3 Dinitrogen trioxide 9 A" 63 187 124 0.336
NS+ nitrogen sulfide cation 1 Σ 1415 1084 -331 1.306
VO Vanadium monoxide 1 Σ 1011 2165 1154 0.467
Li2O dilithium oxide 3 Πu 112 75 -36 1.486
FO Oxygen monofluoride 1 Σ 1053 1747 694 0.603
C3 carbon trimer 3 Πu 63 -129 -192 -0.493
TiO Titanium monoxide 1 Σ 1009 1859 850 0.543
PO2 Phosphorus dioxide 3 B2 1328 2425 1098 0.547
CaOH Calcium monohydroxide 2 Σ 353 642 289 0.550
PS phosphorus sulfide 1 Σ 739 1194 455 0.619
BrNO Nitrosyl bromide 1 A' 1832 1268 -564 1.445
NH2- amino anion 3 B2 3190 2637 -553 1.210
SF5Cl sulfur chloropentafluoride 5 B1 625 471 -154 1.327
SF5Cl sulfur chloropentafluoride 7 B2 505 323 -182 1.566
SF5Cl sulfur chloropentafluoride 11 E 397 255 -142 1.557
SO Sulfur monoxide 1 Σ 1069 822 -246 1.300
HOClO Chlorous acid 4 A 592 463 -128 1.277
H3O+ hydronium cation 2 A1 954 342 -613 2.794
ClONO2 Chlorine nitrate 2 A' 1293 1014 -279 1.275
N2H2 trans-diazine 3 Ag 1529 1085 -444 1.409
SCN thiocyanato radical 1 Σ 1942 2595 653 0.748
H2OH2O water dimer 6 A' 311 504 193 0.617
H2OH2O water dimer 7 A' 143 266 123 0.537
H2OH2O water dimer 8 A' 103 207 104 0.498
H2OH2O water dimer 10 A" 523 806 283 0.649
H2OH2O water dimer 11 A" 108 213 105 0.508
H2OH2O water dimer 12 A" 88 131 43 0.671
Na2 Sodium diatomic 1 Σg 159 124 -35 1.286
H2POH Phosphinous acid 9 A" 375 216 -159 1.734
AsN Arsenic mononitride 1 Σ 1069 704 -364 1.518
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.285
BrONO2 Bromine nitrate 2 A' 1288 998 -290 1.291
BrONO2 Bromine nitrate 8 A" 728 575 -153 1.267
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
NNS Nitrogen sulfide 1 Σ 2048 1402 -646 1.460
ClONO chlorine nitrite 1 A' 1715 1209 -506 1.419
CH3BO Borane, methyloxo- 7 E 897 1483 587 0.605
BrONO Bromine nitrite 1 A' 1723 1211 -512 1.423
ONONO Nitrosyl nitrite 1 A1 1740 1153 -587 1.509
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.283
ONONO Nitrosyl nitrite 7 B2 1697 1110 -587 1.529