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 QCISD/6-311G*
Calculated values were scaled by 0.9574.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 392 133 0.660
CH3OH Methyl alcohol 12 A" 200 346 146 0.578
C2H2 Acetylene 4 Πg 612 408 -204 1.502
CH3CCH propyne 10 E 328 255 -73 1.285
CHONH2 formamide 12 A" 289 -257 -546 -1.123
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.422
CH3COOCH3 methyl acetate 27 A" 110 55 -55 1.987
C9H8 Indene 40 A" 690 537 -153 1.285
C6H4O2 parabenzoquinone 17 B2g 241 173 -68 1.390
C6H4O2 parabenzoquinone 30 B3u 109 82 -27 1.325
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.744
C6H5Cl chlorobenzene 18 B1 685 490 -194 1.396
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 147 -46 1.313
C5H8 Cyclopentene 18 A' 254 164 -90 1.551
NH2CN cyanamide 5 A' 408 682 274 0.598
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.981
C4H2 Diacetylene 7 Πg 482 -302 -784 -1.598
C4H2 Diacetylene 8 Πu 630 491 -139 1.283
CH3CCCH3 2-Butyne 16 E" 371 229 -142 1.617
C3H6O Oxetane 18 B1 90 37 -53 2.438
HCNO fulminic acid 5 Π 224 102 -122 2.194
C5H8 1,4-Pentadiene 16 A 137 291 154 0.472
HCCCl Chloroacetylene 5 Π 326 213 -113 1.534
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.512
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.494
C6H8 1,4-Cyclohexadiene 19 B1u 108 85 -23 1.266
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1723 -1247 1.724
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1435 -1494 2.042
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1043 -343 1.328
C5H8O Methyl cyclopropyl ketone 10 A' 1352 951 -401 1.421
C5H8O Methyl cyclopropyl ketone 11 A' 1201 898 -303 1.337
C5H8O Methyl cyclopropyl ketone 12 A' 1170 730 -440 1.602
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.040
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3013 1985 0.341
C5H8O Methyl cyclopropyl ketone 31 A" 865 1421 556 0.609
C5H8O Methyl cyclopropyl ketone 32 A" 822 1179 357 0.697
C5H8O Methyl cyclopropyl ketone 33 A" 601 1026 425 0.586
C5H8O Methyl cyclopropyl ketone 34 A" 265 583 318 0.455
LiOH lithium hydroxide 3 Π 257 389 132 0.660
NaOH sodium hydroxide 3 Π 300 202 -98 1.486
ZnS Zinc sulfide 1 Σ 459 345 -114 1.331
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 105 -66 1.636
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 331 -125 1.378
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.669
CH3 Methyl radical 2 A2" 606 427 -179 1.419
CH2OH Hydroxymethyl radical 8 A 482 690 208 0.698
CH2OH Hydroxymethyl radical 9 A 234 451 217 0.519
CHCl2 dichloromethyl radical 4 A' 190 302 112 0.629
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.348
C2Cl2 dichloroacetylene 4 Πg 333 153 -180 2.177
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.321
BF3+ boron trifluoride cation 3 E' 1662 597 -1064 2.781
BF3+ boron trifluoride cation 4 E' 411 -1028 -1439 -0.400
AsH3+ Arsine cation 2 A1 452 652 200 0.693
CaF2 Calcium difluoride 2 A1 120 55 -65 2.175
ZnCl Zinc monochloride 1 Σ 391 299 -92 1.307
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.458
Li2O dilithium oxide 3 Πu 112 55 -56 2.018
C3 carbon trimer 3 Πu 63 39 -25 1.643
TiO Titanium monoxide 1 Σ 1009 3162 2153 0.319
CaOH Calcium monohydroxide 2 Σ 353 627 274 0.563
CaOH Calcium monohydroxide 3 Π 609 366 -243 1.666
C4 Carbon tetramer 4 Πg 323 249 -74 1.298
SiH- silicon monohydride anion 1 Σ 2175 1675 -500 1.298
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.342
SF5Cl sulfur chloropentafluoride 7 B2 505 317 -188 1.594
SF5Cl sulfur chloropentafluoride 11 E 397 248 -149 1.602
ZnH Zinc monohydride 1 Σ 1608 1105 -502 1.454
Cl3- trichloride anion 2 Σu 327 186 -141 1.755
H2OH2O water dimer 11 A" 108 163 55 0.661
H2POH Phosphinous acid 9 A" 375 263 -113 1.429
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.539
ZnCH3 Zinc monomethyl 6 E 315 614 299 0.513
CH3BO Borane, methyloxo- 7 E 897 1435 539 0.625