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 BLYP/6-31G**
Calculated values were scaled by 0.9923.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.631
CH3CONH2 Acetamide 20 A 259 136 -122 1.897
CH3COOH Acetic acid 18 A" 93 67 -26 1.389
CH3OH Methyl alcohol 12 A" 200 333 133 0.600
CH3COCH3 Acetone 12 A2 77 41 -36 1.863
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 275 -58 1.209
C2H6O2S Dimethyl sulfone 13 A2 326 259 -67 1.260
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.289
C2H2 Acetylene 4 Πg 612 457 -155 1.338
CHONH2 formamide 12 A" 289 80 -208 3.594
CH3COCl Acetyl Chloride 15 A" 166 128 -38 1.296
CH3NO2 Methane, nitro- 11 A" 1583 3082 1499 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.466
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.595
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.213
CH3COOCH3 methyl acetate 26 A" 136 104 -32 1.310
CH3COOCH3 methyl acetate 27 A" 110 18 -92 6.080
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 95 -23 1.237
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
CH3OCHO methyl formate 18 A" 130 98 -32 1.324
C2F4 Tetrafluoroethylene 7 B2g 508 404 -104 1.256
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.211
C5H8 Cyclopentene 18 A' 254 130 -124 1.953
C2H3N3 1H-1,2,4-Triazole 18 A" 640 506 -134 1.264
C2H4O3 trioxolane124 21 B 193 155 -38 1.248
C2H2N4 sym-tetrazine 18 B3u 254 157 -97 1.619
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.485
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.663
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.271
C2H3NO3 Oxamic acid 16 A" 984 770 -214 1.278
C2H3NO3 Oxamic acid 17 A" 815 665 -150 1.225
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.441
C3H6O Oxetane 18 B1 90 54 -36 1.678
C3H6O Oxetane 23 B2 1228 970 -258 1.265
C3O2 Carbon suboxide 7 Πu 61 134 73 0.456
HCNO fulminic acid 5 Π 224 -236 -460 -0.949
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
HCCCl Chloroacetylene 5 Π 326 255 -71 1.277
COBr2 Carbonic dibromide 4 B1 757 483 -274 1.568
COBr2 Carbonic dibromide 6 B2 512 308 -204 1.663
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.225
CH3ONO Methyl nitrite 15 A" 186 129 -57 1.441
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.211
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1692 -1278 1.755
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1431 -1498 2.047
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1357 -368 1.271
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1178 -280 1.238
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1145 -296 1.258
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1023 -363 1.355
C5H8O Methyl cyclopropyl ketone 10 A' 1352 929 -423 1.456
C5H8O Methyl cyclopropyl ketone 11 A' 1201 874 -327 1.374
C5H8O Methyl cyclopropyl ketone 12 A' 1170 721 -449 1.624
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.039
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3046 2018 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1417 552 0.610
C5H8O Methyl cyclopropyl ketone 33 A" 601 1009 408 0.595
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.457
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
GeO2 Germanium dioxide 3 Πu 196 156 -40 1.255
C4H6O Cyclobutanone 20 B1 63 3 -60 24.400
C4H6O Cyclobutanone 13 A2 909 601 -308 1.513
C4H6O Cyclobutanone 12 A2 1163 913 -250 1.273
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
CCl2 dichloromethylene 3 B2 758 626 -132 1.211
FCO+ Carbonyl fluoride cation 3 Π 650 517 -133 1.257
CH3OO methylperoxy radical 12 A" 170 128 -42 1.328
CH3 Methyl radical 2 A2" 606 457 -149 1.327
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.276
CH2OH Hydroxymethyl radical 9 A 234 443 209 0.528
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.307
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 159 -105 1.662
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.363
SO2F2 Sulfuryl fluoride 4 A1 385 315 -70 1.222
SO2F2 Sulfuryl fluoride 5 A2 388 316 -72 1.228
CH3CO Acetyl radical 4 A' 1420 3022 1602 0.470
OH- hydroxide anion 1 Σ 3738 3308 -430 1.130
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.308
HClO4 perchloric acid 6 A' 569 464 -105 1.226
HClO4 perchloric acid 7 A' 548 427 -121 1.283
HClO4 perchloric acid 8 A' 405 316 -89 1.282
HClO4 perchloric acid 10 A" 576 467 -109 1.235
HClO4 perchloric acid 11 A" 408 317 -91 1.286
HClO4 perchloric acid 12 A" 191 124 -67 1.534
ClFO3 Perchloryl fluoride 3 A1 549 433 -116 1.267
ClFO3 Perchloryl fluoride 5 E 589 472 -117 1.249
ClFO3 Perchloryl fluoride 6 E 405 306 -99 1.324
H2SO4 Sulfuric acid 7 A 379 312 -66 1.212
BF3+ boron trifluoride cation 4 E' 411 277 -134 1.486
BF3+ boron trifluoride cation 3 E' 1662 1119 -542 1.485
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.337
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.688
SOCl2 thionyl chloride 4 A' 194 148 -46 1.314
PCl3 Phosphorus trichloride 4 E 198 162 -36 1.219
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.257
F2SO Thionyl Fluoride 4 A' 378 298 -80 1.269
SF4 Sulfur tetrafluoride 3 A1 532 435 -97 1.224
SF4 Sulfur tetrafluoride 4 A1 228 168 -60 1.357
HSO3F Fluorosulfonic acid 8 A 551 453 -98 1.215
HSO3F Fluorosulfonic acid 11 A 390 310 -80 1.257
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.394
ClF3 Chlorine trifluoride 6 B2 442 334 -108 1.325
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.339
SO2Cl2 Sulfuryl chloride 3 A1 408 319 -89 1.277
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.279
SO2Cl2 Sulfuryl chloride 5 A2 282 232 -50 1.217
SO2Cl2 Sulfuryl chloride 7 B1 388 303 -85 1.279
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.254
BrF3 Bromine trifluoride 3 A1 242 183 -59 1.324
BrF5 bromine pentafluoride 8 E 415 326 -89 1.271
BrF5 bromine pentafluoride 6 B2 281 179 -102 1.569
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.280
AsH3+ Arsine cation 2 A1 452 690 238 0.656
S2Cl2 Disulfur dichloride 2 A 466 370 -96 1.258
S2Cl2 Disulfur dichloride 5 B 461 358 -103 1.286
NCl3 nitrogen trichloride 3 E 642 478 -164 1.344
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.519
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.278
S8 Octasulfur 3 B1 411 262 -149 1.567
S8 Octasulfur 10 E3 437 319 -118 1.371
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.534
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.229
C3 carbon trimer 3 Πu 63 170 107 0.372
CaOH Calcium monohydroxide 2 Σ 353 598 245 0.590
CaOH Calcium monohydroxide 3 Π 609 281 -328 2.167
Cu2 Copper dimer 1 Σg 265 407 143 0.649
S3- Sulfur trimer anion 3 B2 594 485 -109 1.225
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.262
SF2 sulfur difluoride 2 A1 355 289 -66 1.230
ZnH2 Zinc hydride 3 Πu 633 471 -162 1.344
ClS2 Sulfur chloride 2 A' 450 353 -97 1.276
ZnCH3 Zinc monomethyl 6 E 315 602 287 0.524
ClONO chlorine nitrite 4 A' 406 290 -116 1.399
ClONO chlorine nitrite 5 A' 270 155 -115 1.747
CH3BO Borane, methyloxo- 7 E 897 1428 531 0.628
H2POH Phosphinous acid 9 A" 375 223 -152 1.682
H2OH2O water dimer 12 A" 88 -113 -201 -0.779
H2OH2O water dimer 11 A" 108 182 74 0.595
H2OH2O water dimer 7 A' 143 224 81 0.637
H2OH2O water dimer 6 A' 311 460 149 0.676
BrOBr Bromine oxide 3 B2 629 497 -132 1.266
ClONO2 Chlorine nitrate 7 A' 273 211 -62 1.294
BrONO2 Bromine nitrate 5 A' 564 456 -108 1.236
SF5Cl sulfur chloropentafluoride 11 E 397 217 -180 1.828
SF5Cl sulfur chloropentafluoride 7 B2 505 279 -226 1.811
SF5Cl sulfur chloropentafluoride 5 B1 625 422 -203 1.480
SF5Cl sulfur chloropentafluoride 4 A1 402 320 -82 1.255
HSO3 HOSO2 3 A 1296 1045 -252 1.241
HSO3 HOSO2 5 A 759 626 -133 1.213
HNB hydrogen nitrogen boron 3 Π 433 351 -82 1.233