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/6-31G*
Calculated values were scaled by 0.8985.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3COCH3 Acetone 12 A2 77 46 -31 1.684
C2H4+ Ethylene cation 4 Au 84 371 287 0.227
C2H5Br Ethyl bromide 4 A' 1451 2944 1493 0.493
C2H5Br Ethyl bromide 5 A' 1451 2884 1433 0.503
C2H5Br Ethyl bromide 6 A' 1386 2884 1498 0.481
C2H5Br Ethyl bromide 8 A' 1061 1475 414 0.719
C2H5Br Ethyl bromide 9 A' 964 1471 507 0.655
C2H5Br Ethyl bromide 10 A' 583 1471 888 0.396
C2H5Br Ethyl bromide 11 A' 290 1406 1116 0.206
CHONH2 formamide 12 A" 289 98 -191 2.942
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.122
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C4H8O Furan, tetrahydro- 33 B 137 63 -74 2.159
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C2H2N4 sym-tetrazine 18 B3u 254 368 114 0.691
NH2CN cyanamide 5 A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 Bg 240 123 -117 1.956
C6H4 Benzyne 24 B2 472 284 -188 1.663
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.409
HCNO fulminic acid 5 Π 224 557 333 0.403
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 33 B 331 97 -234 3.425
COBr2 Carbonic dibromide 4 B1 757 518 -239 1.460
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.467
C2F2 difluoroacetylene 4 Πg 270 410 140 0.659
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1794 -1176 1.656
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1447 -1482 2.024
C5H8O Methyl cyclopropyl ketone 10 A' 1352 958 -394 1.411
C5H8O Methyl cyclopropyl ketone 11 A' 1201 890 -311 1.350
C5H8O Methyl cyclopropyl ketone 12 A' 1170 726 -444 1.612
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.065
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2983 1955 0.345
C5H8O Methyl cyclopropyl ketone 31 A" 865 1440 575 0.601
C5H8O Methyl cyclopropyl ketone 32 A" 822 1192 370 0.689
C5H8O Methyl cyclopropyl ketone 33 A" 601 1050 449 0.572
C5H8O Methyl cyclopropyl ketone 34 A" 265 592 327 0.448
C4H6O Cyclobutanone 13 A2 909 634 -275 1.433
C4H6O Cyclobutanone 20 B1 63 14 -49 4.592
NaOH sodium hydroxide 3 Π 300 217 -83 1.385
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.410
CH3 Methyl radical 2 A2" 606 277 -330 2.193
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
ClCO carbonyl monochloride 3 A' 335 174 -161 1.923
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 127 -137 2.084
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.052
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
FOOF Perfluoroperoxide 2 A 630 1028 398 0.613
FOOF Perfluoroperoxide 5 B 614 1020 406 0.602
AsH3+ Arsine cation 2 A1 452 704 252 0.642
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
N2O4 Dinitrogen tetroxide 3 Ag 265 414 149 0.639
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.401
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.607
NS Mononitrogen monosulfide 1 Σ 1219 803 -416 1.517
SiN Silicon nitride 1 Σ 1151 822 -329 1.401
VO Vanadium monoxide 1 Σ 1011 536 -475 1.886
C3 carbon trimer 3 Πu 63 137 74 0.462
SiP Silicon monophosphide 1 Σ 616 421 -195 1.463
CaOH Calcium monohydroxide 2 Σ 353 580 228 0.608
CaOH Calcium monohydroxide 3 Π 609 375 -234 1.625
PS phosphorus sulfide 1 Σ 739 492 -247 1.502
CP Carbon monophosphide 1 Σ 1240 908 -332 1.365
BH3CO Borane carbonyl 4 A1 691 485 -206 1.425
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 201 -213 2.060
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 276 -107 1.388
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 260 -169 1.647
Fe(CO)5 Iron pentacarbonyl 11 E' 645 462 -183 1.396
Fe(CO)5 Iron pentacarbonyl 12 E' 543 402 -140 1.349
Fe(CO)5 Iron pentacarbonyl 13 E' 474 322 -153 1.474
Fe(CO)5 Iron pentacarbonyl 14 E' 105 69 -36 1.530
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -44 -119 -1.672
Fe(CO)5 Iron pentacarbonyl 17 E" 375 238 -137 1.575
SF5Cl sulfur chloropentafluoride 7 B2 505 330 -175 1.529
SF5Cl sulfur chloropentafluoride 11 E 397 259 -138 1.533
AlO Aluminum monoxide 1 Σ 979 727 -252 1.347
ClOO chloroperoxy radical 1 A' 1443 1071 -372 1.348
ClOO chloroperoxy radical 2 A' 414 642 228 0.644
ClOO chloroperoxy radical 3 A' 201 407 206 0.494
PN+ phosphorus nitride cation 1 Σ 1200 681 -519 1.762
Cl3- trichloride anion 2 Σu 327 43 -284 7.612
F3- trifluoride anion 2 Σu 550 -267 -817 -2.061
H2POH Phosphinous acid 9 A" 375 266 -109 1.411
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
ZnCH3 Zinc monomethyl 6 E 315 582 267 0.542
NNS Nitrogen sulfide 2 Σ 752 526 -226 1.429
ClONO chlorine nitrite 4 A' 406 681 275 0.596
CH3BO Borane, methyloxo- 7 E 897 1440 543 0.623
ONONO Nitrosyl nitrite 9 B2 380 710 330 0.536