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 MP3/6-31G*
Calculated values were scaled by 0.9386.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.676
CH3OH Methyl alcohol 12 A" 200 325 125 0.616
C6H6 Benzene 8 B2g 703 515 -188 1.366
C2H2 Acetylene 4 Πg 612 409 -203 1.496
HCN+ hydrogen cyanide cation 1 Σ 3050 3518 468 0.867
HCN+ hydrogen cyanide cation 2 Σ 1800 2715 915 0.663
CH3CCH propyne 10 E 328 254 -74 1.290
CHONH2 formamide 12 A" 289 -166 -455 -1.736
CBr2F2 Methane, dibromodifluoro- 3 A1 140 321 181 0.437
C3F8 perfluoropropane 13 A2 276 213 -63 1.296
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.312
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.382
C10H8 naphthalene 27 B2g 770 422 -348 1.825
C10H8 naphthalene 28 B2g 461 310 -151 1.486
C6H5NO2 Nitrobenzene 22 B1 675 511 -164 1.321
C6H4O2 parabenzoquinone 17 B2g 241 185 -56 1.304
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.780
C6H5Cl chlorobenzene 18 B1 685 509 -176 1.345
C5H8 Cyclopentene 18 A' 254 157 -97 1.622
NH2CN cyanamide 5 A' 408 643 235 0.635
C4H6O2 2,3-Butanedione 21 Bg 240 122 -118 1.974
C4H2 Diacetylene 7 Πg 482 294 -188 1.638
C4H2 Diacetylene 8 Πu 630 487 -143 1.293
C6H5F Fluorobenzene 18 B1 685 521 -164 1.316
C2H3NO3 Oxamic acid 3 A' 2600 3442 842 0.755
C2H3NO3 Oxamic acid 16 A" 984 769 -215 1.280
C2H3NO3 Oxamic acid 20 A" 315 239 -76 1.319
C2H3NO3 Oxamic acid 21 A" 162 40 -122 4.049
CH3CCCH3 2-Butyne 16 E" 371 218 -153 1.703
C3H6O Oxetane 18 B1 90 -44 -133 -2.058
C6H4F2 1,4-difluorobenzene 16 B2g 692 516 -176 1.342
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
HCCCl Chloroacetylene 5 Π 326 230 -96 1.418
COBr2 Carbonic dibromide 4 B1 757 493 -264 1.537
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.535
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1760 -1210 1.688
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1436 -1493 2.040
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1048 -338 1.322
C5H8O Methyl cyclopropyl ketone 10 A' 1352 954 -398 1.418
C5H8O Methyl cyclopropyl ketone 11 A' 1201 903 -298 1.330
C5H8O Methyl cyclopropyl ketone 12 A' 1170 732 -438 1.598
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.057
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3012 1984 0.341
C5H8O Methyl cyclopropyl ketone 31 A" 865 1419 554 0.609
C5H8O Methyl cyclopropyl ketone 33 A" 601 1025 424 0.587
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.458
NaOH sodium hydroxide 3 Π 300 171 -129 1.757
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.668
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.375
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.558
CN Cyano radical 1 Σ 2069 2516 447 0.822
C2H Ethynyl radical 2 Σ 1841 2260 420 0.814
C2H Ethynyl radical 3 Π 372 734 362 0.507
CH3 Methyl radical 2 A2" 606 395 -212 1.536
CH2OH Hydroxymethyl radical 8 A 482 713 231 0.676
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.562
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.323
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 118 -146 2.235
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 86 -272 4.172
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.347
C2Cl2 dichloroacetylene 4 Πg 333 202 -131 1.650
C2Cl2+ dichloroacetylene cation 5 Πu 233 170 -63 1.372
BF3+ boron trifluoride cation 3 E' 1662 2111 450 0.787
ZnCN Zinc monocyanide 3 Π 212 80 -132 2.637
PCl5 Phosphorus pentachloride 2 A1' 370 278 -92 1.331
O3 Ozone 3 B2 1042 1694 652 0.615
NO Nitric oxide 1 Σ 1904 2971 1067 0.641
N2O3 Dinitrogen trioxide 9 A" 63 130 67 0.484
VO Vanadium monoxide 1 Σ 1011 1782 771 0.567
C3 carbon trimer 3 Πu 63 93 30 0.682
SiP Silicon monophosphide 1 Σ 616 1000 384 0.616
SF5Cl sulfur chloropentafluoride 5 B1 625 452 -173 1.383
SF5Cl sulfur chloropentafluoride 7 B2 505 310 -195 1.629
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.636
ZnH2 Zinc hydride 3 Πu 633 487 -145 1.298
PO Phosphorus monoxide 1 Σ 1233 2725 1492 0.453
AlO Aluminum monoxide 1 Σ 979 756 -223 1.295
ClOO chloroperoxy radical 2 A' 414 1010 596 0.410
ClOO chloroperoxy radical 3 A' 201 466 265 0.432
PN+ phosphorus nitride cation 1 Σ 1200 2379 1179 0.504
Cl3- trichloride anion 2 Σu 327 246 -81 1.328
H2POH Phosphinous acid 9 A" 375 254 -122 1.480
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.945
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527
ClONO chlorine nitrite 4 A' 406 603 197 0.673
CH3BO Borane, methyloxo- 7 E 897 1430 534 0.627
ONONO Nitrosyl nitrite 9 B2 380 590 210 0.644