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 PBEPBE/cc-pVDZ
Calculated values were scaled by 0.9942.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
CH3COOH Acetic acid 18 A" 93 60 -33 1.545
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
CH3COCH3 Acetone 12 A2 77 34 -43 2.270
C2H6O2S Dimethyl sulfone 13 A2 326 258 -68 1.265
C2H6O2S Dimethyl sulfone 19 B1 396 318 -78 1.245
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.342
C2H4+ Ethylene cation 4 Au 84 -635 -719 -0.132
CHONH2 formamide 12 A" 289 74 -214 3.885
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.207
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 39 -29 1.730
C3F8 perfluoropropane 13 A2 276 206 -70 1.341
CF2CCl2 difluorodichloroethylene 7 B1 1327 554 -773 2.396
CF2CCl2 difluorodichloroethylene 8 B1 989 308 -681 3.211
CF2CCl2 difluorodichloroethylene 11 B2 564 439 -125 1.286
CF2CCl2 difluorodichloroethylene 12 B2 323 174 -149 1.862
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.216
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.670
CH3OCHO methyl formate 11 A' 767 619 -148 1.239
CH3OCHO methyl formate 17 A" 332 207 -125 1.601
CH3OCHO methyl formate 18 A" 130 101 -29 1.282
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.208
C5H8 Cyclopentene 18 A' 254 151 -103 1.681
C4H4N2 Pyridazine 13 A2 421 343 -78 1.228
C2H2N4 sym-tetrazine 5 Au 335 271 -64 1.234
C2H2N4 sym-tetrazine 18 B3u 254 115 -139 2.205
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 505 154 0.695
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 337 -872 3.592
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 401 -132 1.328
CH2NN diazomethane 6 B1 406 323 -83 1.258
C6F6 hexafluorobenzene 8 B2g 243 178 -65 1.365
C6F6 hexafluorobenzene 20 E2u 175 129 -46 1.353
NH2CN cyanamide 5 A' 408 632 224 0.645
C4H6O2 2,3-Butanedione 9 Ag 614 503 -111 1.221
C4H6O2 2,3-Butanedione 13 Au 1111 891 -220 1.247
C4H6O2 2,3-Butanedione 21 Bg 240 87 -153 2.754
C5H12 Propane, 2,2-dimethyl- 12 T1 203 307 104 0.662
C2H3NO3 Oxamic acid 3 A' 2600 3454 854 0.753
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 16 A" 984 800 -184 1.231
C2H3NO3 Oxamic acid 17 A" 815 675 -140 1.208
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.177
C3H6O Oxetane 12 A2 986 806 -180 1.223
C3H6O Oxetane 18 B1 90 3 -87 28.564
C3H6O Oxetane 23 B2 1228 1015 -213 1.210
C3O2 Carbon suboxide 7 Πu 61 94 33 0.648
HCNO fulminic acid 5 Π 224 -276 -500 -0.811
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
CH3ONO Methyl nitrite 15 A" 186 131 -55 1.418
C2F2 difluoroacetylene 4 Πg 270 160 -110 1.685
SiF2+ Silicon difluoride cation 2 A1 350 245 -105 1.426
SiF2 Silicon difluoride 2 A1 278 227 -51 1.226
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.700
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
FCO+ Carbonyl fluoride cation 3 Π 650 535 -115 1.214
CH3OO methylperoxy radical 12 A" 170 133 -37 1.274
CH3 Methyl radical 2 A2" 606 454 -152 1.335
CH2OH Hydroxymethyl radical 9 A 234 443 209 0.528
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 873 -263 1.302
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 161 -103 1.644
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.424
SO2F2 Sulfuryl fluoride 4 A1 385 312 -73 1.236
SO2F2 Sulfuryl fluoride 5 A2 388 315 -73 1.231
SO2F2 Sulfuryl fluoride 9 B2 553 451 -102 1.227
OH- hydroxide anion 1 Σ 3738 3221 -517 1.161
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.306
HClO4 perchloric acid 7 A' 548 450 -98 1.218
HClO4 perchloric acid 8 A' 405 329 -76 1.232
HClO4 perchloric acid 10 A" 576 474 -102 1.216
HClO4 perchloric acid 11 A" 408 335 -73 1.217
HClO4 perchloric acid 12 A" 191 132 -59 1.448
ClFO3 Perchloryl fluoride 3 A1 549 447 -102 1.228
ClFO3 Perchloryl fluoride 5 E 589 478 -111 1.232
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.283
PF5 Phosphorus pentafluoride 7 E' 174 135 -39 1.285
SOCl2 thionyl chloride 4 A' 194 157 -37 1.237
F2SO Thionyl Fluoride 4 A' 378 294 -84 1.285
SF4 Sulfur tetrafluoride 3 A1 532 433 -99 1.229
SF4 Sulfur tetrafluoride 4 A1 228 185 -43 1.235
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.228
BrF3 Bromine trifluoride 3 A1 242 189 -53 1.283
BrF3 Bromine trifluoride 6 B2 350 283 -67 1.235
HSO3F Fluorosulfonic acid 8 A 551 452 -99 1.218
HSO3F Fluorosulfonic acid 11 A 390 312 -78 1.250
BrF5 bromine pentafluoride 3 A1 369 297 -72 1.242
BrF5 bromine pentafluoride 6 B2 281 186 -95 1.511
BrF5 bromine pentafluoride 8 E 415 331 -84 1.254
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.396
ClF3 Chlorine trifluoride 6 B2 442 333 -109 1.328
Cl2O Dichlorine monoxide 3 B2 686 549 -137 1.250
SO2Cl2 Sulfuryl chloride 4 A1 218 177 -41 1.230
SO2Cl2 Sulfuryl chloride 7 B1 388 321 -67 1.208
NCl3 nitrogen trichloride 3 E 642 524 -118 1.226
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.385
PCl5 Phosphorus pentachloride 7 E' 100 76 -24 1.321
N2O4 Dinitrogen tetroxide 9 B2u 265 190 -75 1.398
N2O3 Dinitrogen trioxide 9 A" 63 146 83 0.433
SF5 Sulfur pentafluoride 3 A1 554 431 -123 1.285
SF5 Sulfur pentafluoride 8 E 525 423 -101 1.240
SF5 Sulfur pentafluoride 9 E 387 295 -93 1.315
C3 carbon trimer 3 Πu 63 92 29 0.690
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.268
SF5Cl sulfur chloropentafluoride 5 B1 625 425 -200 1.469
SF5Cl sulfur chloropentafluoride 7 B2 505 292 -213 1.729
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.720
C2H4O4 Formic acid dimer 2 Ag 2949 2478 -471 1.190
C2H4O4 Formic acid dimer 13 Au 1050 82 -968 12.819
ClONO2 Chlorine nitrate 7 A' 273 220 -53 1.240
B2H6 Diborane 14 B2u 368 285 -83 1.291
H2POH Phosphinous acid 9 A" 375 216 -159 1.736
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.494
ClOF3 Chlorine trifluoride oxide 4 A' 482 381 -101 1.266
ClOF3 Chlorine trifluoride oxide 5 A' 319 244 -75 1.306
ClOF3 Chlorine trifluoride oxide 6 A' 224 170 -54 1.314
ClOF3 Chlorine trifluoride oxide 9 A" 412 312 -100 1.323
ClONO chlorine nitrite 4 A' 406 322 -84 1.263
ClONO chlorine nitrite 5 A' 270 157 -113 1.718
CH3BO Borane, methyloxo- 7 E 897 1370 473 0.655
HSO3 HOSO2 3 A 1296 1033 -263 1.255