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 0.9026.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 209 64 0.693
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
CH3CONH2 Acetamide 20 A 259 115 -144 2.260
CH3OH Methyl alcohol 12 A" 200 308 108 0.650
CH3COCH3 Acetone 12 A2 77 48 -29 1.608
CHONH2 formamide 12 A" 289 178 -110 1.620
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.422
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.134
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.721
C5H8 Cyclopentene 18 A' 254 132 -122 1.917
C2H2N4 sym-tetrazine 18 B3u 254 369 115 0.688
NH2CN cyanamide 5 A' 408 589 181 0.693
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.014
C6H4 Benzyne 24 B2 472 283 -189 1.670
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 21 A" 162 51 -111 3.184
HCNO fulminic acid 5 Π 224 553 329 0.405
COBr2 Carbonic dibromide 4 B1 757 521 -236 1.454
COBr2 Carbonic dibromide 6 B2 512 351 -161 1.460
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
C2F2 difluoroacetylene 4 Πg 270 412 142 0.656
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1801 -1169 1.649
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1437 -1492 2.038
C5H8O Methyl cyclopropyl ketone 10 A' 1352 958 -394 1.412
C5H8O Methyl cyclopropyl ketone 11 A' 1201 892 -309 1.346
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.607
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.048
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2978 1950 0.345
C5H8O Methyl cyclopropyl ketone 31 A" 865 1435 570 0.603
C5H8O Methyl cyclopropyl ketone 32 A" 822 1191 369 0.690
C5H8O Methyl cyclopropyl ketone 33 A" 601 1048 447 0.573
C5H8O Methyl cyclopropyl ketone 34 A" 265 593 328 0.447
CaO Calcium monoxide 1 Σ 732 525 -207 1.395
NaOH sodium hydroxide 3 Π 300 211 -89 1.420
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.406
C2H+ Ethynyl cation 3 Π 550 838 289 0.655
CH3 Methyl radical 2 A2" 606 307 -299 1.973
CH2OH Hydroxymethyl radical 8 A 482 747 265 0.645
CH2OH Hydroxymethyl radical 9 A 234 366 132 0.640
ClCO carbonyl monochloride 3 A' 335 175 -160 1.915
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 126 -138 2.100
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.056
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
FOOF Perfluoroperoxide 2 A 630 1033 403 0.610
FOOF Perfluoroperoxide 5 B 614 1025 411 0.599
AsH3+ Arsine cation 2 A1 452 708 256 0.638
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.361
N2O4 Dinitrogen tetroxide 3 Ag 265 416 151 0.637
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.395
N2O3 Dinitrogen trioxide 6 A' 241 405 164 0.595
N2O3 Dinitrogen trioxide 7 A' 205 337 132 0.609
N2O3 Dinitrogen trioxide 8 A" 414 620 206 0.668
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.607
NS Mononitrogen monosulfide 1 Σ 1219 807 -412 1.511
SiN Silicon nitride 1 Σ 1151 826 -326 1.394
VO Vanadium monoxide 1 Σ 1011 539 -472 1.876
C3 carbon trimer 3 Πu 63 138 74 0.460
SiP Silicon monophosphide 1 Σ 616 423 -193 1.456
MgOH magnesium hydroxide 3 Π 188 125 -63 1.503
CaOH Calcium monohydroxide 2 Σ 353 583 230 0.606
CaOH Calcium monohydroxide 3 Π 609 380 -229 1.601
PS phosphorus sulfide 1 Σ 739 494 -245 1.496
CP Carbon monophosphide 1 Σ 1240 912 -328 1.359
BH3CO Borane carbonyl 4 A1 691 490 -201 1.410
SF5Cl sulfur chloropentafluoride 7 B2 505 332 -173 1.522
SF5Cl sulfur chloropentafluoride 11 E 397 260 -137 1.526
H3O+ hydronium cation 2 A1 954 705 -250 1.354
AlO Aluminum monoxide 1 Σ 979 731 -249 1.341
ClOO chloroperoxy radical 1 A' 1443 1075 -368 1.342
ClOO chloroperoxy radical 2 A' 414 645 231 0.642
ClOO chloroperoxy radical 3 A' 201 409 208 0.492
PN+ phosphorus nitride cation 1 Σ 1200 684 -516 1.755
Cl3- trichloride anion 2 Σu 327 43 -284 7.578
F3- trifluoride anion 2 Σu 550 -268 -818 -2.052
H2POH Phosphinous acid 9 A" 375 268 -108 1.402
Mg2 Magnesium diatomic 1 Σg 51 337 286 0.152
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.539
ClONO chlorine nitrite 4 A' 406 685 279 0.593
CH3BO Borane, methyloxo- 7 E 897 1430 533 0.627
NNS Nitrogen sulfide 2 Σ 752 529 -223 1.422
ONONO Nitrosyl nitrite 9 B2 380 713 333 0.533