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 0.9896.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
CH3CONH2 Acetamide 20 A 259 170 -89 1.525
CH3COOH Acetic acid 18 A" 93 57 -36 1.621
CH3OH Methyl alcohol 12 A" 200 353 153 0.566
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.268
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 314 100 0.682
C2H2 Acetylene 4 Πg 612 478 -134 1.281
CHONH2 formamide 12 A" 289 195 -93 1.477
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.249
CBr2F2 Methane, dibromodifluoro- 3 A1 140 314 174 0.446
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.349
C3F8 perfluoropropane 13 A2 276 211 -65 1.308
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.634
CH3OCHO methyl formate 18 A" 130 105 -25 1.234
C5H8 Cyclopentene 18 A' 254 144 -110 1.760
C4H4N2 Pyridazine 13 A2 421 342 -79 1.231
C2H2N4 sym-tetrazine 5 Au 335 276 -59 1.214
C2H2N4 sym-tetrazine 18 B3u 254 116 -138 2.182
CH2NN diazomethane 6 B1 406 315 -91 1.290
C4H6O2 2,3-Butanedione 9 Ag 614 498 -116 1.233
C4H6O2 2,3-Butanedione 13 Au 1111 910 -201 1.221
C4H6O2 2,3-Butanedione 21 Bg 240 95 -145 2.513
C5H12 Propane, 2,2-dimethyl- 12 T1 203 317 114 0.640
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 16 A" 984 799 -185 1.232
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.201
HCNO fulminic acid 5 Π 224 -250 -474 -0.896
C3H6O Oxetane 23 B2 1228 999 -229 1.229
C3H6O Oxetane 18 B1 90 62 -28 1.455
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.530
COBr2 Carbonic dibromide 6 B2 512 326 -186 1.572
CH3ONO Methyl nitrite 15 A" 186 146 -40 1.274
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1700 -1270 1.747
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1418 -1511 2.066
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3034 2006 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1396 531 0.620
C5H8O Methyl cyclopropyl ketone 33 A" 601 1003 402 0.599
C5H8O Methyl cyclopropyl ketone 34 A" 265 580 315 0.457
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.038
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.607
C5H8O Methyl cyclopropyl ketone 11 A' 1201 899 -302 1.336
C5H8O Methyl cyclopropyl ketone 10 A' 1352 930 -422 1.454
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1004 -382 1.381
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1147 -294 1.257
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1189 -269 1.226
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1356 -369 1.272
ZnS Zinc sulfide 1 Σ 459 362 -97 1.270
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CH3 Methyl radical 2 A2" 606 466 -140 1.301
CH2OH Hydroxymethyl radical 9 A 234 459 225 0.509
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 153 -111 1.725
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.505
C3H3 Propargyl radical 7 B1 490 395 -95 1.242
OH- hydroxide anion 1 Σ 3738 3263 -476 1.146
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.634
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
C2Cl2 dichloroacetylene 4 Πg 333 226 -107 1.475
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.292
HClO4 perchloric acid 7 A' 548 449 -99 1.221
ClFO3 Perchloryl fluoride 3 A1 549 444 -105 1.236
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.270
BF3+ boron trifluoride cation 3 E' 1662 1103 -558 1.506
BF3+ boron trifluoride cation 4 E' 411 265 -146 1.552
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
SF4 Sulfur tetrafluoride 3 A1 532 431 -101 1.234
SF4 Sulfur tetrafluoride 4 A1 228 179 -49 1.274
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.226
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.282
BrF5 bromine pentafluoride 6 B2 281 180 -101 1.564
BrF5 bromine pentafluoride 8 E 415 323 -92 1.284
Cl2O Dichlorine monoxide 3 B2 686 511 -175 1.344
ZnCl Zinc monochloride 1 Σ 391 259 -132 1.509
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.374
N2O3 Dinitrogen trioxide 9 A" 63 141 78 0.445
C3 carbon trimer 3 Πu 63 -72 -136 -0.878
C5H5- cylopentadienyl anion 8 E1" 625 511 -114 1.223
CaOH Calcium monohydroxide 2 Σ 353 649 296 0.544
CaOH Calcium monohydroxide 3 Π 609 341 -268 1.787
C4 Carbon tetramer 4 Πg 323 147 -176 2.198
C4 Carbon tetramer 5 Πu 160 127 -33 1.262
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.260
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.498
SO2Cl2 Sulfuryl chloride 3 A1 408 335 -73 1.216
AsH3+ Arsine cation 2 A1 452 686 234 0.659
F2SO Thionyl Fluoride 4 A' 378 296 -81 1.274
NCl3 nitrogen trichloride 3 E 642 496 -146 1.295
ZnCN Zinc monocyanide 3 Π 212 171 -41 1.239
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.357
ClF3 Chlorine trifluoride 3 A1 328 227 -101 1.445
ClF3 Chlorine trifluoride 1 A1 752 611 -141 1.230
BrF3 Bromine trifluoride 6 B2 350 277 -73 1.263
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.336
SF5Cl sulfur chloropentafluoride 5 B1 625 424 -201 1.473
SF5Cl sulfur chloropentafluoride 7 B2 505 286 -219 1.768
SF5Cl sulfur chloropentafluoride 11 E 397 227 -170 1.753
ZnH Zinc monohydride 1 Σ 1608 1120 -488 1.435
ClONO2 Chlorine nitrate 7 A' 273 218 -56 1.255
B2H6 Diborane 14 B2u 368 293 -75 1.257
H2POH Phosphinous acid 9 A" 375 238 -137 1.577
ClONO chlorine nitrite 4 A' 406 317 -89 1.283
ClONO chlorine nitrite 5 A' 270 146 -124 1.854
CH3BO Borane, methyloxo- 7 E 897 1417 520 0.633
HSO3 HOSO2 3 A 1296 1057 -239 1.226
H3O+ hydronium cation 2 A1 954 735 -219 1.299
SiH- silicon monohydride anion 1 Σ 2175 1707 -468 1.274
ZnCH3 Zinc monomethyl 6 E 315 604 289 0.521
Mg2 Magnesium diatomic 1 Σg 51 102 50 0.504
H2OH2O water dimer 12 A" 88 -104 -192 -0.849
H2OH2O water dimer 11 A" 108 203 95 0.532
H2OH2O water dimer 10 A" 523 754 231 0.694
H2OH2O water dimer 7 A' 143 233 90 0.613
H2OH2O water dimer 6 A' 311 470 159 0.662
BrOBr Bromine oxide 3 B2 629 497 -132 1.265
Cl3- trichloride anion 2 Σu 327 267 -60 1.225