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=FULL/cc-pVDZ
Calculated values were scaled by 0.9504.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 210 65 0.689
CH3COCH3 Acetone 12 A2 77 48 -29 1.595
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
HCN+ hydrogen cyanide cation 1 Σ 3050 3744 694 0.815
HCN+ hydrogen cyanide cation 2 Σ 1800 2784 984 0.647
CHONH2 formamide 12 A" 289 -214 -503 -1.348
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.678
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.732
C5H8 Cyclopentene 18 A' 254 186 -68 1.363
NH2CN cyanamide 5 A' 408 715 307 0.571
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.017
C3H6O Oxetane 18 B1 90 -64 -154 -1.396
C2H3NO3 Oxamic acid 3 A' 2600 3452 852 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.274
C2H3NO3 Oxamic acid 20 A" 315 178 -137 1.774
C2H3NO3 Oxamic acid 21 A" 162 36 -126 4.465
HCNO fulminic acid 5 Π 224 -405 -629 -0.554
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
CO+ carbon monoxide cation 1 Σ 2214 2724 510 0.813
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.510
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.534
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1008 -378 1.376
C5H8O Methyl cyclopropyl ketone 10 A' 1352 933 -419 1.449
C5H8O Methyl cyclopropyl ketone 11 A' 1201 899 -302 1.336
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.615
C5H8O Methyl cyclopropyl ketone 13 A' 1096 356 -740 3.076
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3034 2006 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1374 509 0.629
C5H8O Methyl cyclopropyl ketone 33 A" 601 994 393 0.605
C5H8O Methyl cyclopropyl ketone 34 A" 265 572 307 0.463
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1690 -1280 1.758
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1391 -1538 2.106
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1359 -366 1.269
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.309
CN Cyano radical 1 Σ 2069 2706 638 0.764
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
C2H Ethynyl radical 3 Π 372 770 398 0.483
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.371
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.400
CCl3 Trichloromethyl radical 2 A1 251 359 108 0.700
CH3 Methyl radical 2 A2" 606 368 -238 1.646
CH2OH Hydroxymethyl radical 8 A 482 694 212 0.694
CH2OH Hydroxymethyl radical 9 A 234 444 210 0.527
CH2CHO Vinyloxy radical 10 A" 703 1023 320 0.687
CH3CO Acetyl radical 4 A' 1420 3052 1632 0.465
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.354
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.641
O2+ diatomic oxygen cation 1 Σg 1906 1374 -532 1.387
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.282
AsH3+ Arsine cation 2 A1 452 683 231 0.662
FOOF Perfluoroperoxide 3 A 360 267 -93 1.350
FOOF Perfluoroperoxide 4 A 202 141 -61 1.432
BrF5 bromine pentafluoride 6 B2 281 217 -64 1.297
BF3+ boron trifluoride cation 3 E' 1662 2102 440 0.791
VO Vanadium monoxide 1 Σ 1011 2049 1038 0.494
O3 Ozone 3 B2 1042 2174 1132 0.479
FO Oxygen monofluoride 1 Σ 1053 2255 1202 0.467
N2O3 Dinitrogen trioxide 9 A" 63 168 105 0.374
C3 carbon trimer 3 Πu 63 191 128 0.331
NO2 Nitrogen dioxide 3 B2 1618 2277 659 0.710
SF5Cl sulfur chloropentafluoride 5 B1 625 446 -179 1.402
SF5Cl sulfur chloropentafluoride 7 B2 505 311 -194 1.625
SF5Cl sulfur chloropentafluoride 11 E 397 247 -150 1.605
PS phosphorus sulfide 1 Σ 739 1300 561 0.569
NO Nitric oxide 1 Σ 1904 3464 1560 0.550
PO Phosphorus monoxide 1 Σ 1233 5893 4660 0.209
AlO Aluminum monoxide 1 Σ 979 731 -248 1.339
SCN thiocyanato radical 1 Σ 1942 2412 470 0.805
ClONO chlorine nitrite 4 A' 406 303 -103 1.339
NCO isocyanato radical 1 Σ 1921 2359 438 0.814
ClOO chloroperoxy radical 2 A' 414 1043 629 0.397
ClOO chloroperoxy radical 3 A' 201 488 286 0.413
AsN Arsenic mononitride 1 Σ 1069 795 -274 1.344
Mg2 Magnesium diatomic 1 Σg 51 21 -30 2.458
CH3BO Borane, methyloxo- 7 E 897 1389 492 0.646
ONONO Nitrosyl nitrite 9 B2 380 194 -186 1.959
H2OH2O water dimer 11 A" 108 166 58 0.649
H2POH Phosphinous acid 9 A" 375 235 -140 1.596