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 PBEPBE/6-311G**
Calculated values were scaled by 0.9909.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
CH3CONH2 Acetamide 20 A 259 173 -86 1.494
CH3COOH Acetic acid 18 A" 93 68 -25 1.370
CH3OH Methyl alcohol 12 A" 200 327 127 0.611
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.294
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 307 93 0.696
CHONH2 formamide 12 A" 289 214 -75 1.349
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.229
CBr2F2 Methane, dibromodifluoro- 3 A1 140 314 174 0.445
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.364
C3F8 perfluoropropane 13 A2 276 211 -65 1.307
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.229
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.635
CH3OCHO methyl formate 18 A" 130 90 -40 1.440
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.224
C5H8 Cyclopentene 18 A' 254 144 -110 1.764
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C2H2N4 sym-tetrazine 5 Au 335 274 -61 1.223
C2H2N4 sym-tetrazine 18 B3u 254 113 -141 2.255
C4H6O2 2,3-Butanedione 9 Ag 614 499 -115 1.231
C4H6O2 2,3-Butanedione 13 Au 1111 900 -211 1.235
C4H6O2 2,3-Butanedione 16 Au 48 38 -10 1.253
C4H6O2 2,3-Butanedione 21 Bg 240 82 -158 2.910
C5H12 Propane, 2,2-dimethyl- 12 T1 203 310 107 0.655
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.274
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 17 A" 815 669 -146 1.217
C2H3NO3 Oxamic acid 21 A" 162 73 -89 2.219
C3H6O Oxetane 18 B1 90 61 -29 1.465
C3H6O Oxetane 23 B2 1228 998 -230 1.230
HCNO fulminic acid 5 Π 224 -181 -406 -1.235
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.528
COBr2 Carbonic dibromide 6 B2 512 326 -186 1.570
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
CH3ONO Methyl nitrite 15 A" 186 138 -48 1.344
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1700 -1270 1.747
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1401 -1528 2.091
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1349 -376 1.279
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1185 -273 1.230
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1143 -298 1.261
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1005 -381 1.379
C5H8O Methyl cyclopropyl ketone 10 A' 1352 926 -426 1.460
C5H8O Methyl cyclopropyl ketone 11 A' 1201 898 -303 1.338
C5H8O Methyl cyclopropyl ketone 12 A' 1170 726 -444 1.611
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.033
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3039 2011 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1384 519 0.625
C5H8O Methyl cyclopropyl ketone 33 A" 601 996 395 0.603
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.458
ZnS Zinc sulfide 1 Σ 459 362 -97 1.268
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.336
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.331
CH3OO methylperoxy radical 12 A" 170 137 -33 1.244
CH3 Methyl radical 2 A2" 606 492 -115 1.233
CH2OH Hydroxymethyl radical 9 A 234 434 200 0.539
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 154 -110 1.709
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.497
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.634
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.327
C2Cl2 dichloroacetylene 4 Πg 333 226 -107 1.475
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.290
HClO4 perchloric acid 7 A' 548 449 -99 1.221
ClFO3 Perchloryl fluoride 3 A1 549 445 -104 1.235
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.269
BF3+ boron trifluoride cation 3 E' 1662 1105 -557 1.504
BF3+ boron trifluoride cation 4 E' 411 265 -146 1.550
SOCl2 thionyl chloride 4 A' 194 158 -36 1.231
F2SO Thionyl Fluoride 4 A' 378 297 -81 1.273
SF4 Sulfur tetrafluoride 3 A1 532 432 -100 1.233
SF4 Sulfur tetrafluoride 4 A1 228 179 -49 1.273
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.225
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.334
BrF3 Bromine trifluoride 6 B2 350 278 -72 1.261
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.280
BrF5 bromine pentafluoride 6 B2 281 180 -101 1.562
BrF5 bromine pentafluoride 8 E 415 324 -91 1.282
ClF3 Chlorine trifluoride 1 A1 752 612 -140 1.229
ClF3 Chlorine trifluoride 3 A1 328 227 -101 1.443
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.355
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.341
SO2Cl2 Sulfuryl chloride 3 A1 408 336 -72 1.215
ZnCN Zinc monocyanide 3 Π 212 171 -41 1.237
ZnCl Zinc monochloride 1 Σ 391 259 -131 1.507
S2Cl2 Disulfur dichloride 2 A 466 382 -84 1.221
S2Cl2 Disulfur dichloride 5 B 461 367 -94 1.257
NCl3 nitrogen trichloride 3 E 642 497 -145 1.293
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.497
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.258
S8 Octasulfur 3 B1 411 274 -137 1.497
S8 Octasulfur 10 E3 437 331 -106 1.318
N2O4 Dinitrogen tetroxide 9 B2u 265 194 -71 1.369
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
C3 carbon trimer 3 Πu 63 -72 -136 -0.877
CaOH Calcium monohydroxide 2 Σ 353 648 295 0.545
CaOH Calcium monohydroxide 3 Π 609 329 -280 1.850
C4 Carbon tetramer 4 Πg 323 147 -176 2.196
C4 Carbon tetramer 5 Πu 160 127 -33 1.260
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
SF5Cl sulfur chloropentafluoride 5 B1 625 425 -200 1.471
SF5Cl sulfur chloropentafluoride 7 B2 505 286 -219 1.765
SF5Cl sulfur chloropentafluoride 11 E 397 227 -170 1.750
ZnH Zinc monohydride 1 Σ 1608 1205 -403 1.334
ClONO2 Chlorine nitrate 7 A' 273 218 -55 1.254
Cl3- trichloride anion 2 Σu 327 267 -60 1.224
B2H6 Diborane 14 B2u 368 302 -66 1.219
BrOBr Bromine oxide 3 B2 629 498 -131 1.263
H2OH2O water dimer 7 A' 143 208 65 0.686
H2OH2O water dimer 11 A" 108 183 75 0.590
H2OH2O water dimer 12 A" 88 -98 -186 -0.899
H2POH Phosphinous acid 9 A" 375 234 -142 1.607
Mg2 Magnesium diatomic 1 Σg 51 102 51 0.503
ZnCH3 Zinc monomethyl 6 E 315 591 276 0.533
ClONO chlorine nitrite 4 A' 406 317 -89 1.281
ClONO chlorine nitrite 5 A' 270 146 -124 1.851
CH3BO Borane, methyloxo- 7 E 897 1397 500 0.642