National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 MP2/6-311G**
Calculated values were scaled by 0.9502.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 383 124 0.676
CH3COOH Acetic acid 18 A" 93 71 -22 1.307
CH3OH Methyl alcohol 12 A" 200 331 131 0.605
C6H6 Benzene 8 B2g 703 374 -329 1.881
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 332 118 0.645
C2H4+ Ethylene cation 4 Au 84 -111 -195 -0.760
CHONH2 formamide 12 A" 289 -249 -538 -1.158
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.425
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 55 -20 1.368
CH3COOCH3 methyl acetate 27 A" 110 37 -73 2.939
CF2CCl2 difluorodichloroethylene 7 B1 1327 573 -754 2.316
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.133
CF2CCl2 difluorodichloroethylene 11 B2 564 445 -119 1.268
CF2CCl2 difluorodichloroethylene 12 B2 323 182 -141 1.779
C9H8 Indene 40 A" 690 494 -196 1.398
C9H8 Indene 41 A" 549 366 -182 1.498
C6H5CN phenyl cyanide 19 B1 688 524 -164 1.313
C6H5CN phenyl cyanide 20 B1 542 428 -114 1.265
C6H5CHO benzaldehyde 32 A" 688 409 -279 1.684
C6H4O2 parabenzoquinone 17 B2g 241 143 -98 1.686
C6H4O2 parabenzoquinone 30 B3u 109 81 -27 1.335
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.693
C6H5Cl chlorobenzene 18 B1 685 419 -265 1.632
C6H5Cl chlorobenzene 19 B1 467 347 -120 1.345
C5H12 Pentane 23 A2 131 91 -40 1.445
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 146 -47 1.322
C5H8 Cyclopentene 18 A' 254 181 -73 1.407
C4H4N2 Pyridazine 13 A2 421 332 -89 1.269
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 515 164 0.682
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 333 -876 3.631
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 407 -126 1.309
C6F6 hexafluorobenzene 7 B2g 715 318 -397 2.250
C6F6 hexafluorobenzene 8 B2g 243 111 -132 2.185
C6F6 hexafluorobenzene 20 E2u 175 128 -47 1.364
NH2CN cyanamide 5 A' 408 681 273 0.599
C4H6O2 2,3-Butanedione 21 Bg 240 120 -120 2.006
C4H2 Diacetylene 7 Πg 482 205 -277 2.356
C6H5F Fluorobenzene 18 B1 685 499 -186 1.373
CH3CCCH3 2-Butyne 16 E" 371 258 -113 1.436
C3H6O Oxetane 18 B1 90 -44 -133 -2.063
C3O2 Carbon suboxide 7 Πu 61 35 -26 1.731
HCNO fulminic acid 5 Π 224 -322 -546 -0.697
C6H4F2 1,4-difluorobenzene 16 B2g 692 521 -171 1.329
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
HCCCl Chloroacetylene 5 Π 326 217 -109 1.499
C6H8 1,4-Cyclohexadiene 19 B1u 108 64 -44 1.696
C6H8 1,4-Cyclohexadiene 23 B2g 403 307 -96 1.311
CO+ carbon monoxide cation 1 Σ 2214 2738 524 0.809
CaO Calcium monoxide 1 Σ 732 506 -226 1.446
NaOH sodium hydroxide 3 Π 300 210 -90 1.426
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 321 -135 1.422
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.534
CN Cyano radical 1 Σ 2069 2715 646 0.762
C2H Ethynyl radical 2 Σ 1841 2348 507 0.784
C2H Ethynyl radical 3 Π 372 796 424 0.467
CH3 Methyl radical 2 A2" 606 397 -209 1.528
CH2OH Hydroxymethyl radical 8 A 482 698 216 0.690
CH2OH Hydroxymethyl radical 9 A 234 443 209 0.528
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 855 -281 1.329
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 117 -147 2.248
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.067
CH3CO Acetyl radical 4 A' 1420 3030 1610 0.469
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.620
CH2CHO Vinyloxy radical 10 A" 703 1019 316 0.690
C4H6 Methylenecyclopropane 17 B1 360 259 -101 1.392
O2+ diatomic oxygen cation 1 Σg 1906 1407 -499 1.354
FOOF Perfluoroperoxide 3 A 360 233 -127 1.547
FOOF Perfluoroperoxide 4 A 202 127 -75 1.586
CaF2 Calcium difluoride 2 A1 120 60 -60 1.994
ZnCl Zinc monochloride 1 Σ 391 300 -90 1.300
PCl5 Phosphorus pentachloride 2 A1' 370 266 -104 1.393
O3 Ozone 3 B2 1042 2168 1126 0.481
NO Nitric oxide 1 Σ 1904 3381 1477 0.563
NO2 Nitrogen dioxide 3 B2 1618 2326 708 0.696
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.352
N2O3 Dinitrogen trioxide 9 A" 63 164 101 0.384
VO Vanadium monoxide 1 Σ 1011 1823 812 0.555
Li2O dilithium oxide 3 Πu 112 61 -50 1.825
FO Oxygen monofluoride 1 Σ 1053 2331 1278 0.452
C3 carbon trimer 3 Πu 63 163 100 0.388
CaOH Calcium monohydroxide 2 Σ 353 622 269 0.568
CaOH Calcium monohydroxide 3 Π 609 349 -260 1.744
PS phosphorus sulfide 1 Σ 739 1284 545 0.575
ClNO2 Nitryl chloride 3 A1 364 278 -86 1.309
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.368
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.636
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.632
PO Phosphorus monoxide 1 Σ 1233 3579 2346 0.345
AlO Aluminum monoxide 1 Σ 979 745 -234 1.314
C2H4O4 Formic acid dimer 13 Au 1050 66 -984 15.981
SCN thiocyanato radical 1 Σ 1942 2414 472 0.805
ClOO chloroperoxy radical 2 A' 414 1057 644 0.391
ClOO chloroperoxy radical 3 A' 201 488 287 0.413
H2POH Phosphinous acid 9 A" 375 262 -113 1.432
AsN Arsenic mononitride 1 Σ 1069 818 -251 1.306
Mg2 Magnesium diatomic 1 Σg 51 27 -24 1.901
ClOF3 Chlorine trifluoride oxide 5 A' 319 248 -71 1.288
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527
CH3BO Borane, methyloxo- 7 E 897 1409 512 0.636
ONONO Nitrosyl nitrite 9 B2 380 219 -161 1.733