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 LSDA/6-31G(2df,p)
Calculated values were scaled by 0.984.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 185 72 0.612
CH3COOH Acetic acid 18 A" 93 70 -23 1.338
CH3OH Methyl alcohol 12 A" 200 326 126 0.613
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.296
CH3COCl Acetyl Chloride 15 A" 166 134 -32 1.241
CBr2F2 Methane, dibromodifluoro- 3 A1 140 345 205 0.405
C2F6 hexafluoroethane 4 A1u 68 45 -23 1.523
C3F8 perfluoropropane 13 A2 276 201 -75 1.372
C3H6O 2-Propen-1-ol 22 A 377 301 -76 1.253
C3H6O 2-Propen-1-ol 24 A 188 118 -70 1.593
CH3OCHO methyl formate 18 A" 130 90 -40 1.449
C5H8 Cyclopentene 18 A' 254 160 -94 1.586
C4H4N2 Pyridazine 13 A2 421 338 -83 1.244
C2H2N4 sym-tetrazine 5 Au 335 268 -67 1.249
C2H2N4 sym-tetrazine 18 B3u 254 -60 -314 -4.215
C4H6O2 2,3-Butanedione 13 Au 1111 868 -243 1.280
C4H6O2 2,3-Butanedione 16 Au 48 -33 -81 -1.437
C4H6O2 2,3-Butanedione 21 Bg 240 51 -189 4.745
C6H4 Benzyne 24 B2 472 382 -90 1.236
C5H12 Propane, 2,2-dimethyl- 12 T1 203 318 115 0.638
C2H3NO3 Oxamic acid 3 A' 2600 3433 833 0.757
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.853
C3H6O Oxetane 12 A2 986 791 -195 1.247
C3O2 Carbon suboxide 7 Πu 61 97 36 0.627
Zn(CH3)2 dimethyl zinc 11 E' 134 103 -31 1.298
C3H6O Oxetane 18 B1 90 -51 -140 -1.773
HCNO fulminic acid 5 Π 224 -206 -430 -1.088
C5H8 1,4-Pentadiene 16 A 137 282 145 0.485
COBr2 Carbonic dibromide 4 B1 757 526 -231 1.440
COBr2 Carbonic dibromide 6 B2 512 348 -164 1.472
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.269
CH3SSCH3 Disulfide, dimethyl 13 A 117 71 -46 1.638
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1752 -1218 1.696
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1362 -1567 2.151
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1346 -379 1.281
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1194 -264 1.221
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1142 -299 1.262
C5H8O Methyl cyclopropyl ketone 9 A' 1386 996 -390 1.391
C5H8O Methyl cyclopropyl ketone 10 A' 1352 941 -411 1.436
C5H8O Methyl cyclopropyl ketone 11 A' 1201 911 -290 1.319
C5H8O Methyl cyclopropyl ketone 12 A' 1170 737 -433 1.587
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.061
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3030 2002 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1338 473 0.647
C5H8O Methyl cyclopropyl ketone 33 A" 601 984 383 0.611
C5H8O Methyl cyclopropyl ketone 34 A" 265 576 311 0.460
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 134 -36 1.266
CuO Copper Monoxide 1 Σ 640 947 307 0.676
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.363
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
CH3OO methylperoxy radical 12 A" 170 121 -49 1.407
CH3 Methyl radical 2 A2" 606 485 -122 1.251
CH2OH Hydroxymethyl radical 9 A 234 430 196 0.545
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 872 -264 1.303
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 165 -99 1.599
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 109 -249 3.291
CHCl2 dichloromethyl radical 4 A' 190 279 89 0.680
C4H6 Methylenecyclopropane 17 B1 360 290 -70 1.242
HClO4 perchloric acid 12 A" 191 138 -53 1.381
BF3+ boron trifluoride cation 3 E' 1662 1238 -424 1.342
BF3+ boron trifluoride cation 4 E' 411 259 -152 1.586
GaF3 Gallium trifluoride 4 E' 192 81 -111 2.383
AsF5 Arsenic pentafluoride 7 E' 123 98 -25 1.252
ZnCN Zinc monocyanide 3 Π 212 93 -119 2.281
PCl5 Phosphorus pentachloride 2 A1' 370 290 -80 1.276
N2O4 Dinitrogen tetroxide 9 B2u 265 217 -48 1.223
N2O3 Dinitrogen trioxide 9 A" 63 153 90 0.411
Li2O dilithium oxide 3 Πu 112 163 52 0.683
C3 carbon trimer 3 Πu 63 108 45 0.585
B2Cl4 Diboron tetrachloride 9 E 104 80 -24 1.294
SF5Cl sulfur chloropentafluoride 5 B1 625 476 -149 1.312
SF5Cl sulfur chloropentafluoride 7 B2 505 317 -188 1.592
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.580
H3O+ hydronium cation 2 A1 954 728 -227 1.311
ZnH2 Zinc hydride 3 Πu 633 349 -284 1.813
ClOO chloroperoxy radical 3 A' 201 326 124 0.618
B2H6 Diborane 14 B2u 368 265 -103 1.388
Mg2 Magnesium diatomic 1 Σg 51 124 73 0.412
ZnCH3 Zinc monomethyl 6 E 315 563 248 0.559
CH3BO Borane, methyloxo- 7 E 897 1356 459 0.661
ClONO chlorine nitrite 5 A' 270 195 -75 1.382
H2POH Phosphinous acid 9 A" 375 253 -123 1.486
H2OH2O water dimer 12 A" 88 -199 -287 -0.442
H2OH2O water dimer 11 A" 108 185 77 0.584
H2OH2O water dimer 10 A" 523 768 245 0.681
H2OH2O water dimer 7 A' 143 300 157 0.476
H2OH2O water dimer 6 A' 311 540 229 0.576