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 MP2/aug-cc-pVDZ
Calculated values were scaled by 0.959.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 89 -170 2.904
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3COCH3 Acetone 12 A2 77 20 -57 3.834
C2H2 Acetylene 4 Πg 612 392 -220 1.563
HCN+ hydrogen cyanide cation 1 Σ 3050 3784 734 0.806
HCN+ hydrogen cyanide cation 2 Σ 1800 2789 989 0.645
CH3CCH propyne 10 E 328 254 -74 1.292
CHONH2 formamide 12 A" 289 167 -122 1.727
CH3NO2 Methane, nitro- 11 A" 1583 3094 1511 0.512
CBr2F2 Methane, dibromodifluoro- 3 A1 140 333 193 0.421
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.348
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.757
C3H2N2 Malononitrile 6 A1 167 132 -35 1.261
NH2CN cyanamide 5 A' 408 644 236 0.634
C4H6O2 2,3-Butanedione 21 Bg 240 125 -115 1.922
C4H2 Diacetylene 7 Πg 482 -626 -1108 -0.770
C4H2 Diacetylene 8 Πu 630 488 -142 1.292
C4H2 Diacetylene 9 Πu 231 145 -86 1.593
C2H3NO3 Oxamic acid 3 A' 2600 3452 852 0.753
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.272
C2H3NO3 Oxamic acid 17 A" 815 643 -172 1.267
C2H3NO3 Oxamic acid 21 A" 162 61 -101 2.657
C3H6O Oxetane 18 B1 90 -96 -186 -0.933
C3H6O Oxetane 23 B2 1228 980 -248 1.254
CH3CCCH3 2-Butyne 16 E" 371 210 -161 1.763
HCNO fulminic acid 5 Π 224 -350 -574 -0.641
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
HCCCl Chloroacetylene 5 Π 326 244 -82 1.336
COBr2 Carbonic dibromide 4 B1 757 490 -267 1.543
COBr2 Carbonic dibromide 6 B2 512 336 -176 1.522
CH3ONO Methyl nitrite 15 A" 186 75 -111 2.468
CH3SSCH3 Disulfide, dimethyl 13 A 117 91 -26 1.292
CO+ carbon monoxide cation 1 Σ 2214 2732 518 0.811
C5H8O Methyl cyclopropyl ketone 34 A" 265 567 302 0.468
C5H8O Methyl cyclopropyl ketone 33 A" 601 987 386 0.609
C5H8O Methyl cyclopropyl ketone 31 A" 865 1384 519 0.625
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3044 2016 0.338
C5H8O Methyl cyclopropyl ketone 13 A' 1096 355 -741 3.083
C5H8O Methyl cyclopropyl ketone 12 A' 1170 721 -449 1.622
C5H8O Methyl cyclopropyl ketone 11 A' 1201 889 -312 1.351
C5H8O Methyl cyclopropyl ketone 10 A' 1352 929 -423 1.455
C5H8O Methyl cyclopropyl ketone 9 A' 1386 993 -393 1.396
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1148 -293 1.256
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1363 -362 1.265
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1395 -1534 2.099
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1647 -1323 1.803
HCCCN Cyanoacetylene 7 Π 222 167 -55 1.327
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.276
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 336 -120 1.357
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.277
CN Cyano radical 1 Σ 2069 2722 654 0.760
C6H5O phenoxy radical 4 A1 1550 3117 1567 0.497
C6H5O phenoxy radical 5 A1 1481 3094 1613 0.479
C6H5O phenoxy radical 11 A1 515 745 230 0.691
C6H5O phenoxy radical 23 B2 1515 3100 1585 0.489
C2H Ethynyl radical 2 Σ 1841 2346 506 0.784
C2H Ethynyl radical 3 Π 372 721 350 0.515
CH3OO methylperoxy radical 12 A" 170 127 -43 1.335
CH3 Methyl radical 2 A2" 606 474 -132 1.278
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
CH3CO Acetyl radical 4 A' 1420 3049 1629 0.466
CCl3 Trichloromethyl radical 2 A1 251 366 115 0.686
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.643
C4H6 Methylenecyclopropane 17 B1 360 252 -108 1.429
C2Cl2 dichloroacetylene 4 Πg 333 111 -222 2.987
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.365
O3 Ozone 3 B2 1042 2189 1147 0.476
NO2 Nitrogen dioxide 3 B2 1618 2392 774 0.677
VO Vanadium monoxide 1 Σ 1011 2112 1101 0.479
FO Oxygen monofluoride 1 Σ 1053 2244 1191 0.469
O2+ diatomic oxygen cation 1 Σg 1906 1391 -515 1.370
FOOF Perfluoroperoxide 4 A 202 138 -64 1.468
FOOF Perfluoroperoxide 3 A 360 255 -105 1.412
FOOF Perfluoroperoxide 1 A 1210 1716 506 0.705
NO Nitric oxide 1 Σ 1904 3519 1615 0.541
AlO Aluminum monoxide 1 Σ 979 626 -353 1.564
C3 carbon trimer 3 Πu 63 -49 -113 -1.287
AsH3+ Arsine cation 2 A1 452 685 233 0.659
SCN thiocyanato radical 1 Σ 1942 2419 477 0.803
NCO isocyanato radical 1 Σ 1921 2375 454 0.809
N2O3 Dinitrogen trioxide 9 A" 63 160 97 0.393
SF5Cl sulfur chloropentafluoride 5 B1 625 433 -192 1.443
SF5Cl sulfur chloropentafluoride 7 B2 505 305 -200 1.656
SF5Cl sulfur chloropentafluoride 11 E 397 242 -155 1.641
ClOO chloroperoxy radical 2 A' 414 1044 631 0.396
ClOO chloroperoxy radical 3 A' 201 485 283 0.416
H2POH Phosphinous acid 9 A" 375 245 -130 1.531
AsN Arsenic mononitride 1 Σ 1069 809 -260 1.321
Mg2 Magnesium diatomic 1 Σg 51 27 -24 1.908
BrONO2 Bromine nitrate 5 A' 564 440 -124 1.282
ClONO chlorine nitrite 4 A' 406 297 -109 1.369
CH3BO Borane, methyloxo- 7 E 897 1390 494 0.645
BrONO Bromine nitrite 4 A' 391 293 -99 1.337
ONONO Nitrosyl nitrite 9 B2 380 -148 -528 -2.564