National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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/cc-pVTZ
Calculated values were scaled by 0.9495.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.676
CH3CONH2 Acetamide 20 A 259 204 -55 1.271
CH3OH Methyl alcohol 12 A" 200 293 93 0.682
CH3COCH3 Acetone 12 A2 77 -14 -91 -5.420
C2H4+ Ethylene cation 4 Au 84 -136 -220 -0.619
HCN+ hydrogen cyanide cation 1 Σ 3050 3571 521 0.854
HCN+ hydrogen cyanide cation 2 Σ 1800 2717 917 0.663
CHONH2 formamide 12 A" 289 79 -210 3.663
C3F8 perfluoropropane 13 A2 276 217 -59 1.271
CH3COCH2CH3 2-Butanone 33 A" 87 -20 -107 -4.324
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.489
C6H4O2 parabenzoquinone 30 B3u 109 85 -23 1.273
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.757
C4H8S Thiophene, tetrahydro- 5 A 1464 2943 1479 0.498
C4H8S Thiophene, tetrahydro- 6 A 1441 2943 1502 0.490
C4H8S Thiophene, tetrahydro- 7 A 1321 2928 1607 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2927 1651 0.436
C4H8S Thiophene, tetrahydro- 12 A 888 1413 525 0.629
C4H8S Thiophene, tetrahydro- 13 A 829 1293 464 0.641
C4H8S Thiophene, tetrahydro- 14 A 822 1270 448 0.647
C4H8S Thiophene, tetrahydro- 15 A 678 1244 566 0.545
C4H8S Thiophene, tetrahydro- 16 A 472 1229 757 0.384
C4H8S Thiophene, tetrahydro- 17 A 290 1187 897 0.244
C5H8 Cyclopentene 18 A' 254 172 -82 1.478
CH2NN diazomethane 6 B1 406 122 -284 3.326
NH2CN cyanamide 5 A' 408 635 227 0.642
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.090
C2H3NO3 Oxamic acid 3 A' 2600 3444 844 0.755
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.273
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.269
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.696
C3H6O Oxetane 18 B1 90 -68 -158 -1.314
HCNO fulminic acid 5 Π 224 -330 -554 -0.679
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
CO+ carbon monoxide cation 1 Σ 2214 2729 515 0.811
C6H6 Benzvalene 10 A1 996 731 -265 1.362
H2CS- thioformaldehyde anion 4 B1 450 201 -249 2.235
NaOH sodium hydroxide 3 Π 300 212 -88 1.415
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 124 -47 1.382
CN Cyano radical 1 Σ 2069 2749 681 0.752
C2H Ethynyl radical 2 Σ 1841 2392 551 0.769
C2H Ethynyl radical 3 Π 372 779 407 0.477
CH3OO methylperoxy radical 12 A" 170 123 -47 1.383
CH3 Methyl radical 2 A2" 606 457 -149 1.326
CH2OH Hydroxymethyl radical 9 A 234 417 183 0.561
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 857 -279 1.325
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 140 -124 1.880
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 96 -262 3.717
HCCN cyanomethylene 5 Π 129 -475 -604 -0.271
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.347
O2+ diatomic oxygen cation 1 Σg 1906 1416 -490 1.346
O3 Ozone 3 B2 1042 2128 1086 0.490
NO Nitric oxide 1 Σ 1904 3170 1265 0.601
NO2 Nitrogen dioxide 3 B2 1618 4049 2431 0.400
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.372
N2O3 Dinitrogen trioxide 9 A" 63 160 97 0.395
C3O Tricarbon monoxide 5 Π 109 156 47 0.699
NO3 Nitrogen trioxide 3 E' 1492 2276 783 0.656
NO3 Nitrogen trioxide 4 E' 360 699 339 0.515
VO Vanadium monoxide 1 Σ 1011 2057 1046 0.492
C3 carbon trimer 3 Πu 63 164 100 0.388
SiP Silicon monophosphide 1 Σ 616 986 371 0.624
PS phosphorus sulfide 1 Σ 739 1542 803 0.479
SO+ sulfur monoxide cation 1 Σ 1360 3502 2142 0.388
AlO Aluminum monoxide 1 Σ 979 696 -284 1.408
FO2 Dioxygen monofluoride 1 A' 1487 2676 1189 0.556
FO2 Dioxygen monofluoride 2 A' 579 1243 664 0.466
FO2 Dioxygen monofluoride 3 A' 376 650 274 0.579
SCN thiocyanato radical 1 Σ 1942 2399 457 0.810
ClOO chloroperoxy radical 2 A' 414 1048 634 0.395
ClOO chloroperoxy radical 3 A' 201 475 274 0.424
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.641
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.702
NCO isocyanato radical 1 Σ 1921 2350 429 0.818
H2POH Phosphinous acid 9 A" 375 261 -114 1.437
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.282
ClONO chlorine nitrite 4 A' 406 294 -112 1.381
ONONO Nitrosyl nitrite 9 B2 380 226 -154 1.679