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/6-31G*
Calculated values were scaled by 0.9422.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.697
CH3SeH Methane selenol 12 A" 145 212 67 0.683
CH3OH Methyl alcohol 12 A" 200 336 136 0.595
CH3COCH3 Acetone 12 A2 77 57 -20 1.354
C6H6 Benzene 8 B2g 703 498 -205 1.411
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 316 102 0.678
C2H2 Acetylene 4 Πg 612 374 -238 1.637
HCN+ hydrogen cyanide cation 1 Σ 3050 3726 676 0.819
HCN+ hydrogen cyanide cation 2 Σ 1800 2784 984 0.647
CH3CCH propyne 9 E 633 494 -139 1.281
CH3CCH propyne 10 E 328 237 -91 1.382
CHONH2 formamide 12 A" 289 -109 -397 -2.656
CBr2F2 Methane, dibromodifluoro- 3 A1 140 322 182 0.435
C3F8 perfluoropropane 13 A2 276 212 -64 1.305
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.345
CH3COCH2CH3 2-Butanone 33 A" 87 35 -52 2.459
CH3COOCH3 methyl acetate 27 A" 110 68 -42 1.614
C9H8 Indene 40 A" 690 512 -178 1.348
C6H5NO2 Nitrobenzene 22 B1 675 492 -183 1.371
C6H5CN phenyl cyanide 19 B1 688 535 -153 1.285
C6H5CHO benzaldehyde 32 A" 688 499 -189 1.379
C6H4O2 parabenzoquinone 17 B2g 241 179 -62 1.350
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.753
C6H5Cl chlorobenzene 18 B1 685 489 -196 1.401
C5H8 Cyclopentene 18 A' 254 174 -80 1.460
CH2NN diazomethane 6 B1 406 -58 -464 -6.966
NH2CN cyanamide 5 A' 408 649 241 0.629
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.990
C4H2 Diacetylene 7 Πg 482 331 -151 1.455
C4H2 Diacetylene 8 Πu 630 441 -189 1.428
C6H5F Fluorobenzene 18 B1 685 511 -174 1.339
C2H3NO3 Oxamic acid 3 A' 2600 3421 821 0.760
C2H3NO3 Oxamic acid 16 A" 984 771 -213 1.277
C2H3NO3 Oxamic acid 21 A" 162 58 -104 2.780
C3H6O Oxetane 18 B1 90 -85 -175 -1.059
C3O2 Carbon suboxide 7 Πu 61 113 52 0.542
HCNO fulminic acid 5 Π 224 -326 -550 -0.688
C6H4F2 1,4-difluorobenzene 16 B2g 692 512 -180 1.352
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
HCCCl Chloroacetylene 5 Π 326 195 -131 1.673
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.529
COBr2 Carbonic dibromide 6 B2 512 326 -186 1.572
C6H8 1,4-Cyclohexadiene 19 B1u 108 83 -25 1.308
CO+ carbon monoxide cation 1 Σ 2214 2722 508 0.813
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1679 -1291 1.769
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1442 -1487 2.032
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1043 -343 1.329
C5H8O Methyl cyclopropyl ketone 10 A' 1352 952 -400 1.420
C5H8O Methyl cyclopropyl ketone 11 A' 1201 905 -296 1.327
C5H8O Methyl cyclopropyl ketone 12 A' 1170 734 -436 1.594
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.053
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3026 1998 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1422 557 0.608
C5H8O Methyl cyclopropyl ketone 32 A" 822 1177 355 0.698
C5H8O Methyl cyclopropyl ketone 33 A" 601 1020 419 0.589
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.459
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 330 -126 1.380
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.504
NaOH sodium hydroxide 3 Π 300 161 -139 1.869
GeO2 Germanium dioxide 3 Πu 196 150 -46 1.305
CH3 Methyl radical 2 A2" 606 378 -228 1.604
C2H Ethynyl radical 3 Π 372 777 406 0.478
C2H Ethynyl radical 2 Σ 1841 2347 506 0.784
CH3OO methylperoxy radical 12 A" 170 130 -40 1.305
CN Cyano radical 1 Σ 2069 2703 634 0.765
CH2OH Hydroxymethyl radical 8 A 482 739 257 0.652
CH2OH Hydroxymethyl radical 9 A 234 435 201 0.537
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 125 -139 2.107
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 90 -268 3.965
CH3CO Acetyl radical 4 A' 1420 3032 1612 0.468
CHCl2 dichloromethyl radical 4 A' 190 303 113 0.628
CH2CHO Vinyloxy radical 10 A" 703 1017 314 0.691
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.346
C2Cl2 dichloroacetylene 4 Πg 333 136 -197 2.451
C2Cl2+ dichloroacetylene cation 5 Πu 233 172 -61 1.351
BF3+ boron trifluoride cation 3 E' 1662 2161 499 0.769
O2+ diatomic oxygen cation 1 Σg 1906 1271 -635 1.500
AsH3+ Arsine cation 2 A1 452 662 210 0.683
D2O Deuterium oxide 1 A1 2671 3558 887 0.751
D2O Deuterium oxide 2 A1 1178 1636 458 0.720
D2O Deuterium oxide 3 B2 2788 3691 903 0.755
BrF5 bromine pentafluoride 6 B2 281 216 -65 1.299
PCl5 Phosphorus pentachloride 2 A1' 370 278 -92 1.332
O3 Ozone 3 B2 1042 2236 1194 0.466
NO Nitric oxide 1 Σ 1904 3668 1764 0.519
NO2 Nitrogen dioxide 3 B2 1618 2158 540 0.750
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.451
N2O3 Dinitrogen trioxide 9 A" 63 166 103 0.380
VO Vanadium monoxide 1 Σ 1011 2064 1053 0.490
Li2O dilithium oxide 3 Πu 112 58 -53 1.909
C3 carbon trimer 3 Πu 63 179 115 0.354
SiP Silicon monophosphide 1 Σ 616 937 322 0.657
CaOH Calcium monohydroxide 2 Σ 353 603 250 0.585
CaOH Calcium monohydroxide 3 Π 609 377 -232 1.615
Cu2 Copper dimer 1 Σg 265 391 126 0.677
PS phosphorus sulfide 1 Σ 739 1202 463 0.615
SF5Cl sulfur chloropentafluoride 5 B1 625 448 -177 1.395
SF5Cl sulfur chloropentafluoride 7 B2 505 305 -200 1.657
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.648
PO Phosphorus monoxide 1 Σ 1233 3834 2601 0.322
AlO Aluminum monoxide 1 Σ 979 724 -255 1.353
SCN thiocyanato radical 1 Σ 1942 2408 466 0.807
ClOO chloroperoxy radical 2 A' 414 1031 617 0.401
ClOO chloroperoxy radical 3 A' 201 469 267 0.430
NCO isocyanato radical 1 Σ 1921 2365 443 0.813
H2POH Phosphinous acid 9 A" 375 257 -118 1.458
AsN Arsenic mononitride 1 Σ 1069 830 -238 1.287
Mg2 Magnesium diatomic 1 Σg 51 22 -29 2.308
ZnCH3 Zinc monomethyl 6 E 315 614 299 0.513
CH3BO Borane, methyloxo- 7 E 897 1441 544 0.622
ONONO Nitrosyl nitrite 9 B2 380 259 -121 1.469