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 BLYP/6-311G**
Calculated values were scaled by 0.9961.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.625
CH3CONH2 Acetamide 20 A 259 152 -107 1.707
CH3COOH Acetic acid 18 A" 93 71 -22 1.310
CH3OH Methyl alcohol 12 A" 200 326 126 0.613
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 556 -116 1.209
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 196 -66 1.336
C2H4+ Ethylene cation 4 Au 84 -596 -681 -0.141
CHONH2 formamide 12 A" 289 194 -95 1.490
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.233
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.468
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.367
C3F8 perfluoropropane 13 A2 276 214 -62 1.289
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.209
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.220
CF2CCl2 difluorodichloroethylene 7 B1 1327 552 -775 2.403
CF2CCl2 difluorodichloroethylene 8 B1 989 308 -681 3.209
CF2CCl2 difluorodichloroethylene 11 B2 564 431 -133 1.310
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.808
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH3OCHO methyl formate 18 A" 130 87 -43 1.493
C5H12 Pentane 23 A2 131 109 -22 1.206
C4H8O2 1,4-Dioxane 19 Au 288 233 -55 1.239
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.222
C5H8 Cyclopentene 18 A' 254 127 -127 1.995
C2H3N3 1H-1,2,4-Triazole 18 A" 640 530 -110 1.208
C2H2N4 sym-tetrazine 18 B3u 254 156 -98 1.630
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 324 -885 3.730
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 394 -139 1.352
C6F6 hexafluorobenzene 7 B2g 715 593 -122 1.206
C6F6 hexafluorobenzene 8 B2g 243 173 -70 1.409
C6F6 hexafluorobenzene 20 E2u 175 128 -47 1.368
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 91 -149 2.651
Cl2CS Thiophosgene 5 B2 816 667 -149 1.224
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.665
C2H3NO3 Oxamic acid 3 A' 2600 3469 869 0.750
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 16 A" 984 792 -192 1.243
C2H3NO3 Oxamic acid 17 A" 815 663 -152 1.230
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.338
C3H6O Oxetane 23 B2 1228 957 -271 1.284
HCNO fulminic acid 5 Π 224 -189 -414 -1.183
CBr4 Carbon tetrabromide 3 T2 672 549 -123 1.224
C5H8 1,4-Pentadiene 16 A 137 294 157 0.465
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.213
CH3ONO Methyl nitrite 9 A' 627 480 -148 1.308
CH3ONO Methyl nitrite 15 A" 186 117 -69 1.589
ZnO zinc monoxide 1 Σ 720 564 -156 1.277
ZnS Zinc sulfide 1 Σ 459 340 -119 1.351
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CCl2 dichloromethylene 3 B2 758 614 -144 1.234
CH3OO methylperoxy radical 12 A" 170 133 -37 1.279
CH3 Methyl radical 2 A2" 606 501 -106 1.211
C4H9N Cyclobutylamine 21 A' 174 133 -41 1.309
SF6 Sulfur Hexafluoride 1 A1g 774 621 -153 1.246
SF6 Sulfur Hexafluoride 5 T2g 525 433 -92 1.214
CH2OH Hydroxymethyl radical 9 A 234 442 208 0.530
ClCO carbonyl monochloride 3 A' 335 277 -58 1.209
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 153 -111 1.725
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 103 -255 3.479
SO2F2 Sulfuryl fluoride 2 A1 848 695 -153 1.220
SO2F2 Sulfuryl fluoride 4 A1 385 314 -71 1.226
SO2F2 Sulfuryl fluoride 5 A2 388 322 -66 1.206
OH- hydroxide anion 1 Σ 3738 3298 -440 1.133
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.647
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.330
C2Cl2 dichloroacetylene 4 Πg 333 216 -117 1.542
HClO4 perchloric acid 4 A' 1038 852 -186 1.219
HClO4 perchloric acid 5 A' 711 580 -131 1.225
HClO4 perchloric acid 6 A' 569 463 -106 1.228
HClO4 perchloric acid 7 A' 548 416 -132 1.317
HClO4 perchloric acid 8 A' 405 319 -86 1.271
HClO4 perchloric acid 10 A" 576 466 -110 1.237
HClO4 perchloric acid 11 A" 408 323 -85 1.263
ClFO3 Perchloryl fluoride 1 A1 1061 861 -200 1.232
ClFO3 Perchloryl fluoride 3 A1 549 421 -128 1.304
ClFO3 Perchloryl fluoride 4 E 1315 1072 -243 1.227
ClFO3 Perchloryl fluoride 5 E 589 470 -119 1.253
ClFO3 Perchloryl fluoride 6 E 405 303 -102 1.337
H2SO4 Sulfuric acid 4 A 831 679 -153 1.225
SOCl2 thionyl chloride 3 A' 344 279 -65 1.234
SOCl2 thionyl chloride 4 A' 194 146 -48 1.329
SOCl2 thionyl chloride 5 A" 455 370 -85 1.230
SOCl2 thionyl chloride 6 A" 284 235 -49 1.210
F2SO Thionyl Fluoride 3 A' 530 434 -97 1.223
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.325
F2SO Thionyl Fluoride 5 A" 747 618 -129 1.208
SF4 Sulfur tetrafluoride 3 A1 532 416 -116 1.279
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.298
SF4 Sulfur tetrafluoride 6 B1 865 711 -153 1.216
SF4 Sulfur tetrafluoride 7 B1 353 276 -77 1.277
SeF6 Selenium hexafluoride 1 A1g 707 582 -125 1.215
SeF6 Selenium hexafluoride 5 T2g 405 332 -73 1.220
BrF3 Bromine trifluoride 3 A1 242 164 -78 1.476
BrF3 Bromine trifluoride 6 B2 350 262 -88 1.334
HSO3F Fluorosulfonic acid 6 A 823 676 -147 1.217
HSO3F Fluorosulfonic acid 8 A 551 454 -97 1.215
HSO3F Fluorosulfonic acid 11 A 390 321 -69 1.213
FNO3 Fluorine nitrate 6 A' 455 378 -77 1.205
FNO3 Fluorine nitrate 7 A' 303 246 -57 1.230
BrF5 bromine pentafluoride 3 A1 369 269 -100 1.371
BrF5 bromine pentafluoride 4 B1 312 253 -59 1.233
BrF5 bromine pentafluoride 6 B2 281 169 -112 1.665
BrF5 bromine pentafluoride 8 E 415 308 -107 1.348
BrF5 bromine pentafluoride 9 E 237 193 -44 1.230
ClF3 Chlorine trifluoride 1 A1 752 579 -173 1.298
ClF3 Chlorine trifluoride 3 A1 328 200 -128 1.640
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.465
Cl2O Dichlorine monoxide 3 B2 686 475 -211 1.445
SO2Cl2 Sulfuryl chloride 3 A1 408 309 -99 1.322
SO2Cl2 Sulfuryl chloride 4 A1 218 169 -49 1.287
SO2Cl2 Sulfuryl chloride 5 A2 282 233 -49 1.211
SO2Cl2 Sulfuryl chloride 7 B1 388 297 -91 1.306
ZnF Zinc monofluoride 1 Σ 620 413 -207 1.501
ZnCN Zinc monocyanide 2 Σ 418 339 -79 1.235
ZnCN Zinc monocyanide 3 Π 212 169 -43 1.255
ZnCl Zinc monochloride 1 Σ 391 236 -155 1.657
BrOCl BrOCl 1 A' 676 533 -143 1.268
BrOCl BrOCl 2 A' 560 463 -97 1.209
S2Cl2 Disulfur dichloride 2 A 466 353 -113 1.319
S2Cl2 Disulfur dichloride 5 B 461 340 -121 1.355
NCl3 nitrogen trichloride 3 E 642 459 -183 1.398
PCl5 Phosphorus pentachloride 1 A1' 395 320 -75 1.232
PCl5 Phosphorus pentachloride 2 A1' 370 230 -140 1.607
PCl5 Phosphorus pentachloride 3 A2" 465 366 -99 1.271
PCl5 Phosphorus pentachloride 5 E' 592 468 -124 1.265
PCl5 Phosphorus pentachloride 7 E' 100 75 -25 1.340
OClO Chlorine dioxide 1 A1 946 767 -179 1.233
OClO Chlorine dioxide 2 A1 448 367 -80 1.219
OClO Chlorine dioxide 3 B2 1110 869 -241 1.278
S8 Octasulfur 3 B1 411 225 -186 1.826
S8 Octasulfur 7 E2 475 383 -92 1.241
S8 Octasulfur 10 E3 437 293 -144 1.491
N2O4 Dinitrogen tetroxide 9 B2u 265 178 -87 1.486
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
SF5 Sulfur pentafluoride 2 A1 633 518 -115 1.222
SF5 Sulfur pentafluoride 3 A1 554 397 -157 1.396
SF5 Sulfur pentafluoride 7 E 818 668 -150 1.224
SF5 Sulfur pentafluoride 8 E 525 397 -128 1.322
SF5 Sulfur pentafluoride 9 E 387 277 -110 1.399
CaOH Calcium monohydroxide 2 Σ 353 639 286 0.552
CaOH Calcium monohydroxide 3 Π 609 318 -291 1.912
C4 Carbon tetramer 4 Πg 323 226 -97 1.428
S3- Sulfur trimer anion 3 B2 594 448 -146 1.325
KrF2 Krypton difluoride 3 Πu 235 193 -42 1.218
SiH- silicon monohydride anion 1 Σ 2175 1726 -449 1.260
SF5Cl sulfur chloropentafluoride 2 A1 707 574 -133 1.232
SF5Cl sulfur chloropentafluoride 4 A1 402 312 -90 1.289
SF5Cl sulfur chloropentafluoride 5 B1 625 413 -212 1.514
SF5Cl sulfur chloropentafluoride 7 B2 505 277 -228 1.826
SF5Cl sulfur chloropentafluoride 9 E 579 477 -102 1.213
SF5Cl sulfur chloropentafluoride 10 E 441 360 -81 1.223
SF5Cl sulfur chloropentafluoride 11 E 397 217 -180 1.826
SF2 sulfur difluoride 2 A1 355 287 -68 1.238
HOClO Chlorous acid 4 A 592 485 -106 1.220
ZnH Zinc monohydride 1 Σ 1608 1115 -493 1.442
C2H4O4 Formic acid dimer 13 Au 1050 75 -975 13.979
ClONO2 Chlorine nitrate 7 A' 273 206 -67 1.325
Cl3- trichloride anion 2 Σu 327 254 -73 1.286
BrOBr Bromine oxide 3 B2 629 469 -160 1.341
H2OH2O water dimer 11 A" 108 184 76 0.588
H2OH2O water dimer 12 A" 88 -103 -191 -0.857
H2POH Phosphinous acid 9 A" 375 229 -146 1.637
ClOF3 Chlorine trifluoride oxide 2 A' 694 556 -138 1.249
ClOF3 Chlorine trifluoride oxide 4 A' 482 345 -137 1.397
ClOF3 Chlorine trifluoride oxide 5 A' 319 214 -105 1.488
ClOF3 Chlorine trifluoride oxide 6 A' 224 150 -74 1.496
ClOF3 Chlorine trifluoride oxide 8 A" 499 388 -111 1.287
ClOF3 Chlorine trifluoride oxide 9 A" 412 277 -135 1.487
Al2 Aluminum diatomic 1 Σg 286 234 -52 1.221
BrONO2 Bromine nitrate 5 A' 564 446 -118 1.265
ZnCH3 Zinc monomethyl 3 A1 445 352 -93 1.265
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.540
ClONO chlorine nitrite 4 A' 406 312 -94 1.301
ClONO chlorine nitrite 5 A' 270 142 -128 1.903
CH3BO Borane, methyloxo- 7 E 897 1422 526 0.630
HSO3 HOSO2 3 A 1296 1027 -269 1.262
HSO3 HOSO2 5 A 759 594 -165 1.279
ZnCH2 Zinc methylene 3 A1 514 405 -108 1.267