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 CISD/6-31G*
Calculated values were scaled by 0.9258.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 169 56 0.670
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3COCH3 Acetone 12 A2 77 48 -29 1.610
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.700
C2H2 Acetylene 4 Πg 612 469 -143 1.304
HCN+ hydrogen cyanide cation 2 Σ 1800 2388 588 0.754
CHONH2 formamide 12 A" 289 -103 -391 -2.809
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.371
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.740
CH3OCHO methyl formate 17 A" 332 162 -170 2.048
CH3OCHO methyl formate 18 A" 130 56 -74 2.330
NH2CN cyanamide 5 A' 408 631 223 0.647
C4H6O2 2,3-Butanedione 21 Bg 240 123 -117 1.958
C2H3NO3 Oxamic acid 3 A' 2600 3477 877 0.748
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.313
C3H6O Oxetane 18 B1 90 6 -84 15.694
C3O2 Carbon suboxide 7 Πu 61 95 34 0.644
HCNO fulminic acid 5 Π 224 331 107 0.677
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.500
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.507
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1777 -1193 1.671
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1450 -1479 2.021
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1067 -319 1.299
C5H8O Methyl cyclopropyl ketone 10 A' 1352 965 -387 1.401
C5H8O Methyl cyclopropyl ketone 11 A' 1201 913 -288 1.316
C5H8O Methyl cyclopropyl ketone 12 A' 1170 738 -432 1.584
C5H8O Methyl cyclopropyl ketone 13 A' 1096 362 -734 3.031
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3033 2005 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1437 572 0.602
C5H8O Methyl cyclopropyl ketone 32 A" 822 1190 368 0.690
C5H8O Methyl cyclopropyl ketone 33 A" 601 1043 442 0.576
C5H8O Methyl cyclopropyl ketone 34 A" 265 590 325 0.449
NaOH sodium hydroxide 3 Π 300 152 -148 1.974
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.486
C2H Ethynyl radical 3 Π 372 614 243 0.605
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH2OH Hydroxymethyl radical 8 A 482 710 228 0.679
CH2OH Hydroxymethyl radical 9 A 234 410 176 0.570
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.314
FOOF Perfluoroperoxide 5 B 614 918 304 0.669
ZnCN Zinc monocyanide 3 Π 212 105 -107 2.017
O3 Ozone 3 B2 1042 1443 401 0.722
NO Nitric oxide 1 Σ 1904 2638 734 0.722
NO2 Nitrogen dioxide 3 B2 1618 3242 1624 0.499
N2O3 Dinitrogen trioxide 6 A' 241 349 108 0.692
N2O3 Dinitrogen trioxide 9 A" 63 125 62 0.505
VO Vanadium monoxide 1 Σ 1011 1495 484 0.676
Li2O dilithium oxide 3 Πu 112 80 -31 1.390
C3 carbon trimer 3 Πu 63 125 62 0.506
CaOH Calcium monohydroxide 2 Σ 353 595 242 0.593
CaOH Calcium monohydroxide 3 Π 609 374 -235 1.628
TiO2 Titanium dioxide 1 A1 959 323 -636 2.969
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.340
SF5Cl sulfur chloropentafluoride 7 B2 505 322 -183 1.567
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.567
ZnH2 Zinc hydride 3 Πu 633 482 -151 1.312
PO Phosphorus monoxide 1 Σ 1233 2792 1559 0.442
FO2 Dioxygen monofluoride 2 A' 579 1179 600 0.491
FO2 Dioxygen monofluoride 3 A' 376 603 227 0.623
ClOO chloroperoxy radical 2 A' 414 992 578 0.417
ClOO chloroperoxy radical 3 A' 201 456 254 0.442
PN+ phosphorus nitride cation 1 Σ 1200 2689 1489 0.446
Cl3- trichloride anion 2 Σu 327 189 -138 1.733
H2POH Phosphinous acid 9 A" 375 256 -119 1.466
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.564
Al2 Aluminum diatomic 1 Σg 286 441 155 0.648
ClS2 Sulfur chloride 1 A' 662 466 -196 1.422
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
ClONO chlorine nitrite 4 A' 406 647 241 0.628
CH3BO Borane, methyloxo- 7 E 897 1429 532 0.627
ONONO Nitrosyl nitrite 9 B2 380 638 258 0.596