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 MP4/6-31G*
Calculated values were scaled by 0.9548.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 207 62 0.699
CH3OH Methyl alcohol 12 A" 200 335 135 0.598
CH3COCH3 Acetone 12 A2 77 56 -21 1.378
C2H2 Acetylene 4 Πg 612 299 -313 2.049
HCN+ hydrogen cyanide cation 1 Σ 3050 3547 497 0.860
HCN+ hydrogen cyanide cation 2 Σ 1800 2741 941 0.657
CH3CCH propyne 9 E 633 470 -163 1.346
CH3CCH propyne 10 E 328 198 -130 1.654
CBr2F2 Methane, dibromodifluoro- 3 A1 140 316 176 0.443
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.193
CH3COCl Acetyl Chloride 15 A" 166 123 -43 1.355
CHCCH2CH3 1-Butyne 22 A" 630 476 -154 1.324
C6H4O2 parabenzoquinone 17 B2g 241 172 -69 1.400
C6H4O2 parabenzoquinone 30 B3u 109 84 -24 1.285
CHONH2 formamide 12 A" 289 -191 -480 -1.509
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.767
C3H2N2 Malononitrile 6 A1 167 132 -35 1.270
NH2CN cyanamide 5 A' 408 673 265 0.606
C6H5F Fluorobenzene 18 B1 685 504 -181 1.358
C4H2 Diacetylene 8 Πu 630 397 -233 1.589
C4H2 Diacetylene 7 Πg 482 -107 -589 -4.522
C4H6O2 2,3-Butanedione 21 Bg 240 112 -128 2.137
CH2NN diazomethane 6 B1 406 207 -199 1.960
HCCCl Chloroacetylene 4 Π 604 471 -133 1.282
HCCCl Chloroacetylene 5 Π 326 124 -202 2.619
COBr2 Carbonic dibromide 4 B1 757 482 -275 1.571
COBr2 Carbonic dibromide 6 B2 512 316 -196 1.622
HCNO fulminic acid 5 Π 224 -436 -660 -0.514
CO+ carbon monoxide cation 1 Σ 2214 2628 414 0.843
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.301
C3H6O Oxetane 18 B1 90 -79 -169 -1.132
C6H4F2 1,4-difluorobenzene 16 B2g 692 489 -203 1.415
C2F2 difluoroacetylene 4 Πg 270 66 -204 4.067
BeO beryllium oxide 1 Σ 1457 575 -883 2.536
CaO Calcium monoxide 1 Σ 732 1353 621 0.541
MgO magnesium oxide 1 Σ 785 1173 388 0.669
GeO2 Germanium dioxide 3 Πu 196 140 -55 1.394
NaOH sodium hydroxide 3 Π 300 89 -211 3.390
C5H8O Methyl cyclopropyl ketone 34 A" 265 574 309 0.461
C5H8O Methyl cyclopropyl ketone 33 A" 601 1020 419 0.589
C5H8O Methyl cyclopropyl ketone 32 A" 822 1179 357 0.697
C5H8O Methyl cyclopropyl ketone 31 A" 865 1424 559 0.607
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3020 1992 0.340
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.070
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.606
C5H8O Methyl cyclopropyl ketone 11 A' 1201 897 -304 1.339
C5H8O Methyl cyclopropyl ketone 10 A' 1352 949 -403 1.425
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1046 -340 1.325
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1444 -1485 2.028
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1659 -1311 1.790
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.508
FCO+ Carbonyl fluoride cation 3 Π 650 493 -157 1.318
CN Cyano radical 1 Σ 2069 2567 498 0.806
C2H Ethynyl radical 2 Σ 1841 2298 457 0.801
C2H Ethynyl radical 3 Π 372 720 348 0.516
CH3 Methyl radical 2 A2" 606 399 -207 1.518
CH2OH Hydroxymethyl radical 8 A 482 726 244 0.664
CH2OH Hydroxymethyl radical 9 A 234 436 202 0.536
HCCF Fluoroacetylene 5 Π 367 277 -90 1.324
CH3CO Acetyl radical 4 A' 1420 3020 1600 0.470
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.635
C4H6 Methylenecyclopropane 17 B1 360 260 -100 1.387
TiCl4 Titanium tetrachloride 1 A1 389 164 -225 2.373
C2Cl2+ dichloroacetylene cation 5 Πu 233 164 -69 1.418
PCl3 Phosphorus trichloride 3 E 482 176 -306 2.734
PCl3 Phosphorus trichloride 4 E 198 488 290 0.406
O2+ diatomic oxygen cation 1 Σg 1906 1442 -464 1.322
FOOF Perfluoroperoxide 1 A 1210 953 -257 1.270
AsH3+ Arsine cation 2 A1 452 649 197 0.696
O3 Ozone 3 B2 1042 1530 488 0.681
SiO Silicon monoxide 1 Σ 1242 937 -304 1.325
NO Nitric oxide 1 Σ 1904 3633 1729 0.524
NO+ nitric oxide cation 1 Σ 2377 1826 -551 1.302
N2O3 Dinitrogen trioxide 5 A' 627 472 -155 1.327
N2O3 Dinitrogen trioxide 7 A' 205 156 -49 1.310
N2O3 Dinitrogen trioxide 9 A" 63 156 93 0.404
AsO Arsenic monoxide 1 Σ 967 738 -229 1.311
NS+ nitrogen sulfide cation 1 Σ 1415 1009 -406 1.402
VO Vanadium monoxide 1 Σ 1011 2329 1318 0.434
ScO Scandium monoxide 1 Σ 965 739 -226 1.305
FO Oxygen monofluoride 1 Σ 1053 2519 1466 0.418
C3 carbon trimer 3 Πu 63 169 105 0.376
Cu2 Copper dimer 1 Σg 265 405 140 0.653
ClNO2 Nitryl chloride 3 A1 364 267 -97 1.365
PO Phosphorus monoxide 1 Σ 1233 5459 4225 0.226
PO+ phosphorus monoxide cation 1 Σ 1405 841 -564 1.671
TiO2 Titanium dioxide 3 B2 944 2120 1176 0.445
TiO2 Titanium dioxide 1 A1 959 2885 1926 0.332
ClOO chloroperoxy radical 2 A' 414 1031 617 0.401
ClOO chloroperoxy radical 3 A' 201 478 277 0.421
CaOH Calcium monohydroxide 3 Π 609 375 -234 1.625
CaOH Calcium monohydroxide 2 Σ 353 606 253 0.583
TiO Titanium monoxide 1 Σ 1009 1655 646 0.610
BH3NH3 borane ammonia 10 E 1186 2453 1267 0.483
BH3NH3 borane ammonia 9 E 1611 3420 1809 0.471
GeO Germanium monoxide 1 Σ 986 501 -484 1.966
ZnH2 Zinc hydride 3 Πu 633 473 -159 1.336
AlO Aluminum monoxide 1 Σ 979 10184 9204 0.096
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.275
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.679
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.672
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.414
Mg2 Magnesium diatomic 1 Σg 51 234 183 0.219
BH3NH3 borane ammonia 11 E 1042 1652 609 0.631
ZnCH3 Zinc monomethyl 6 E 315 607 292 0.519
F3- trifluoride anion 1 Σg 461 333 -128 1.384
BrONO2 Bromine nitrate 5 A' 564 428 -136 1.318
CH3BO Borane, methyloxo- 7 E 897 1445 548 0.621
AsN Arsenic mononitride 1 Σ 1069 719 -350 1.486
H2OH2O water dimer 11 A" 108 155 47 0.697
ONONO Nitrosyl nitrite 9 B2 380 235 -145 1.618
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
BrONO Bromine nitrite 4 A' 391 304 -87 1.288