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 QCISD/6-311G**
Calculated values were scaled by 0.9541.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 165 52 0.683
CH3OH Methyl alcohol 12 A" 200 327 127 0.612
C6H6 Benzene 8 B2g 703 488 -215 1.440
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 325 111 0.658
CHONH2 formamide 12 A" 289 -278 -567 -1.037
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 53 -22 1.427
CH3COOCH3 methyl acetate 27 A" 110 52 -58 2.116
C9H8 Indene 40 A" 690 533 -157 1.295
C6H5CHO benzaldehyde 32 A" 688 495 -193 1.391
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.716
C6H5Cl chlorobenzene 18 B1 685 473 -212 1.448
C5H12 Pentane 23 A2 131 91 -40 1.444
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 143 -50 1.347
C5H8 Cyclopentene 18 A' 254 166 -88 1.530
C2H3N3 1H-1,2,4-Triazole 18 A" 640 499 -141 1.284
NH2CN cyanamide 5 A' 408 685 277 0.595
C4H2 Diacetylene 7 Πg 482 193 -289 2.492
HCNO fulminic acid 5 Π 224 171 -53 1.311
CH3CCCH3 2-Butyne 16 E" 371 293 -78 1.266
C3H6O Oxetane 18 B1 90 50 -40 1.798
HCCCl Chloroacetylene 5 Π 326 247 -79 1.321
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.517
COBr2 Carbonic dibromide 6 B2 512 342 -170 1.499
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1719 -1251 1.728
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1422 -1507 2.060
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1049 -337 1.321
C5H8O Methyl cyclopropyl ketone 10 A' 1352 946 -406 1.430
C5H8O Methyl cyclopropyl ketone 11 A' 1201 894 -307 1.343
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.608
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.065
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3017 1989 0.341
C5H8O Methyl cyclopropyl ketone 31 A" 865 1415 550 0.611
C5H8O Methyl cyclopropyl ketone 32 A" 822 1177 355 0.699
C5H8O Methyl cyclopropyl ketone 33 A" 601 1019 418 0.590
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.457
NaOH sodium hydroxide 3 Π 300 216 -84 1.390
ZnS Zinc sulfide 1 Σ 459 344 -115 1.335
C2H+ Ethynyl cation 3 Π 550 785 236 0.700
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.558
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 328 -128 1.390
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
CH3 Methyl radical 2 A2" 606 413 -194 1.469
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
C2Cl2 dichloroacetylene 4 Πg 333 152 -181 2.190
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.541
BF3+ boron trifluoride cation 3 E' 1662 595 -1066 2.791
BF3+ boron trifluoride cation 4 E' 411 -1024 -1435 -0.401
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.344
ZnCl Zinc monochloride 1 Σ 391 298 -93 1.312
PCl5 Phosphorus pentachloride 2 A1' 370 268 -102 1.383
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.325
CaF2 Calcium difluoride 2 A1 120 55 -65 2.183
Li2O dilithium oxide 3 Πu 112 55 -56 2.025
C3 carbon trimer 3 Πu 63 38 -25 1.650
TiO Titanium monoxide 1 Σ 1009 3151 2142 0.320
CaOH Calcium monohydroxide 2 Σ 353 621 268 0.568
CaOH Calcium monohydroxide 3 Π 609 355 -254 1.716
C4 Carbon tetramer 4 Πg 323 248 -75 1.303
Cl3- trichloride anion 2 Σu 327 186 -141 1.761
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.460
SF5Cl sulfur chloropentafluoride 5 B1 625 464 -161 1.347
SF5Cl sulfur chloropentafluoride 7 B2 505 316 -189 1.599
SF5Cl sulfur chloropentafluoride 11 E 397 247 -150 1.608
H2POH Phosphinous acid 9 A" 375 257 -118 1.461
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.559
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
CH3BO Borane, methyloxo- 7 E 897 1417 520 0.633