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/cc-pVDZ
Calculated values were scaled by 0.908.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.655
CH3OH Methyl alcohol 12 A" 200 313 113 0.640
CH3COCH3 Acetone 12 A2 77 42 -35 1.824
CHONH2 formamide 12 A" 289 -160 -449 -1.805
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.419
CH3COCH2CH3 2-Butanone 33 A" 87 26 -61 3.350
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.693
C5H8 Cyclopentene 18 A' 254 148 -106 1.718
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.682
NH2CN cyanamide 5 A' 408 681 273 0.599
C4H6O2 2,3-Butanedione 21 Bg 240 127 -113 1.889
C6H4 Benzyne 24 B2 472 276 -196 1.712
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 20 A" 315 224 -91 1.404
C2H3NO3 Oxamic acid 21 A" 162 45 -117 3.566
HCNO fulminic acid 5 Π 224 517 293 0.434
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
COBr2 Carbonic dibromide 4 B1 757 520 -237 1.455
COBr2 Carbonic dibromide 6 B2 512 353 -159 1.449
C2F2 difluoroacetylene 4 Πg 270 442 172 0.611
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1801 -1169 1.649
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1418 -1511 2.066
C5H8O Methyl cyclopropyl ketone 10 A' 1352 955 -397 1.416
C5H8O Methyl cyclopropyl ketone 11 A' 1201 892 -309 1.346
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.609
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.033
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2985 1957 0.344
C5H8O Methyl cyclopropyl ketone 31 A" 865 1410 545 0.613
C5H8O Methyl cyclopropyl ketone 32 A" 822 1180 358 0.697
C5H8O Methyl cyclopropyl ketone 33 A" 601 1044 443 0.576
C5H8O Methyl cyclopropyl ketone 34 A" 265 593 328 0.447
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
CH3OCH2CN Methoxyacetonitrile 15 A' 243 180 -63 1.352
CH3OCH2CN Methoxyacetonitrile 24 A" 113 79 -34 1.439
C2H+ Ethynyl cation 3 Π 550 845 295 0.650
CH3 Methyl radical 2 A2" 606 298 -308 2.033
CH2OH Hydroxymethyl radical 8 A 482 728 246 0.662
CH2OH Hydroxymethyl radical 9 A 234 377 143 0.621
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 858 -278 1.324
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 133 -131 1.981
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 91 -267 3.919
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
FOOF Perfluoroperoxide 2 A 630 983 353 0.641
FOOF Perfluoroperoxide 5 B 614 984 370 0.624
AsH3+ Arsine cation 2 A1 452 712 260 0.635
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.371
N2O4 Dinitrogen tetroxide 3 Ag 265 411 146 0.645
N2O3 Dinitrogen trioxide 6 A' 241 385 144 0.626
N2O3 Dinitrogen trioxide 7 A' 205 330 125 0.621
N2O3 Dinitrogen trioxide 8 A" 414 619 205 0.669
N2O3 Dinitrogen trioxide 9 A" 63 123 60 0.513
NS Mononitrogen monosulfide 1 Σ 1219 798 -420 1.526
SiN Silicon nitride 1 Σ 1151 738 -413 1.560
VO Vanadium monoxide 1 Σ 1011 540 -472 1.874
C3 carbon trimer 3 Πu 63 97 34 0.652
SiP Silicon monophosphide 1 Σ 616 414 -202 1.487
PS phosphorus sulfide 1 Σ 739 480 -259 1.540
CP Carbon monophosphide 1 Σ 1240 915 -325 1.355
BH3CO Borane carbonyl 4 A1 691 506 -185 1.365
SF5Cl sulfur chloropentafluoride 5 B1 625 472 -153 1.325
SF5Cl sulfur chloropentafluoride 7 B2 505 336 -169 1.505
SF5Cl sulfur chloropentafluoride 11 E 397 263 -134 1.511
HOClO Chlorous acid 3 A 978 737 -241 1.327
NBr nitrogen monobromide 1 Σ 692 522 -170 1.326
AlO Aluminum monoxide 1 Σ 979 702 -278 1.396
BrO Bromine monoxide 1 Σ 726 530 -196 1.369
PN+ phosphorus nitride cation 1 Σ 1200 623 -577 1.926
Cl3- trichloride anion 2 Σu 327 94 -233 3.464
F3- trifluoride anion 2 Σu 550 64 -486 8.607
H2POH Phosphinous acid 9 A" 375 237 -138 1.581
Mg2 Magnesium diatomic 1 Σg 51 2 -49 26.552
NNS Nitrogen sulfide 2 Σ 752 505 -247 1.488
ClONO chlorine nitrite 4 A' 406 675 269 0.602
CH3BO Borane, methyloxo- 7 E 897 1411 514 0.636
HSO3 HOSO2 4 A 1097 818 -280 1.342
ONONO Nitrosyl nitrite 9 B2 380 696 316 0.546