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 HF/6-31+G**
Calculated values were scaled by 0.9042.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CH3CONH2 Acetamide 20 A 259 189 -70 1.372
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3COCH3 Acetone 12 A2 77 29 -48 2.687
C2H4+ Ethylene cation 4 Au 84 345 261 0.243
C2H5Br Ethyl bromide 4 A' 1451 2941 1490 0.493
C2H5Br Ethyl bromide 5 A' 1451 2879 1428 0.504
C2H5Br Ethyl bromide 6 A' 1386 2879 1493 0.481
C2H5Br Ethyl bromide 8 A' 1061 1464 403 0.724
C2H5Br Ethyl bromide 9 A' 964 1462 498 0.659
C2H5Br Ethyl bromide 10 A' 583 1462 879 0.399
C2H5Br Ethyl bromide 11 A' 290 1400 1110 0.207
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.425
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
C4H8O Furan, tetrahydro- 33 B 137 70 -67 1.963
C5H8 Cyclopentene 18 A' 254 141 -113 1.799
C2H2N4 sym-tetrazine 18 B3u 254 367 113 0.693
C4H6O2 2,3-Butanedione 21 Bg 240 117 -123 2.047
C6H4 Benzyne 24 B2 472 281 -191 1.678
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.369
C3O2 Carbon suboxide 7 Πu 61 128 67 0.478
HCNO fulminic acid 5 Π 224 548 324 0.409
C5H8 1,4-Pentadiene 33 B 331 99 -232 3.355
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
COBr2 Carbonic dibromide 4 B1 757 538 -219 1.406
COBr2 Carbonic dibromide 6 B2 512 361 -151 1.420
C2F2 difluoroacetylene 4 Πg 270 442 172 0.611
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1783 -1187 1.666
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1435 -1494 2.041
C5H8O Methyl cyclopropyl ketone 10 A' 1352 956 -396 1.414
C5H8O Methyl cyclopropyl ketone 11 A' 1201 887 -314 1.354
C5H8O Methyl cyclopropyl ketone 12 A' 1170 726 -444 1.611
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.047
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2982 1954 0.345
C5H8O Methyl cyclopropyl ketone 31 A" 865 1434 569 0.603
C5H8O Methyl cyclopropyl ketone 32 A" 822 1190 368 0.691
C5H8O Methyl cyclopropyl ketone 33 A" 601 1047 446 0.574
C5H8O Methyl cyclopropyl ketone 34 A" 265 593 328 0.447
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.494
CH3OCH2CN Methoxyacetonitrile 15 A' 243 180 -63 1.348
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.399
CH3 Methyl radical 2 A2" 606 378 -229 1.606
CH2OH Hydroxymethyl radical 8 A 482 719 237 0.671
C2H+ Ethynyl cation 3 Π 550 840 290 0.654
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.641
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 76 -188 3.482
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 82 -276 4.349
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
FOOF Perfluoroperoxide 2 A 630 1020 390 0.618
FOOF Perfluoroperoxide 5 B 614 1010 396 0.608
AsH3+ Arsine cation 2 A1 452 711 259 0.636
PCl5 Phosphorus pentachloride 2 A1' 370 268 -102 1.378
N2O3 Dinitrogen trioxide 6 A' 241 390 149 0.617
N2O3 Dinitrogen trioxide 7 A' 205 327 122 0.626
N2O3 Dinitrogen trioxide 8 A" 414 618 204 0.670
N2O3 Dinitrogen trioxide 9 A" 63 96 33 0.655
SiN Silicon nitride 1 Σ 1151 837 -315 1.376
VO Vanadium monoxide 1 Σ 1011 524 -487 1.929
C3 carbon trimer 3 Πu 63 149 86 0.426
SiP Silicon monophosphide 1 Σ 616 421 -194 1.461
Cu2 Copper dimer 1 Σg 265 167 -97 1.580
PS phosphorus sulfide 1 Σ 739 491 -248 1.505
CP Carbon monophosphide 1 Σ 1240 911 -329 1.362
N2O4 Dinitrogen tetroxide 4 Au 82 45 -37 1.827
N2O4 Dinitrogen tetroxide 3 Ag 265 410 145 0.647
SF5Cl sulfur chloropentafluoride 7 B2 505 332 -173 1.520
SF5Cl sulfur chloropentafluoride 11 E 397 260 -137 1.525
H3O+ hydronium cation 2 A1 954 709 -246 1.347
S3- Sulfur trimer anion 3 B2 594 447 -147 1.328
BH3CO Borane carbonyl 4 A1 691 486 -205 1.422
NS Mononitrogen monosulfide 1 Σ 1219 810 -409 1.505
CaOH Calcium monohydroxide 3 Π 609 417 -192 1.459
CaOH Calcium monohydroxide 2 Σ 353 543 190 0.650
AlO Aluminum monoxide 1 Σ 979 699 -280 1.400
PN+ phosphorus nitride cation 1 Σ 1200 684 -516 1.753
Cl3- trichloride anion 2 Σu 327 -100 -427 -3.257
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
NNS Nitrogen sulfide 2 Σ 752 526 -226 1.430
ONONO Nitrosyl nitrite 9 B2 380 697 317 0.545
HSO3 HOSO2 4 A 1097 823 -274 1.333
CH3BO Borane, methyloxo- 7 E 897 1425 528 0.629
H2POH Phosphinous acid 9 A" 375 263 -113 1.429
ClONO chlorine nitrite 4 A' 406 683 277 0.594
F3- trifluoride anion 2 Σu 550 -500 -1050 -1.100
ClOO chloroperoxy radical 3 A' 201 410 209 0.491
ClOO chloroperoxy radical 2 A' 414 648 234 0.639
ClOO chloroperoxy radical 1 A' 1443 1081 -362 1.335
ZnCH3 Zinc monomethyl 6 E 315 581 266 0.542