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 HF/cc-pVTZ
Calculated values were scaled by 0.9101.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3CONH2 Acetamide 20 A 259 163 -96 1.591
CH3OH Methyl alcohol 12 A" 200 286 86 0.699
CH3COCH3 Acetone 12 A2 77 39 -38 1.971
CHONH2 formamide 12 A" 289 143 -146 2.017
CH3NO2 Methane, nitro- 8 A' 657 954 297 0.689
CH3NO2 Methane, nitro- 11 A" 1583 3015 1432 0.525
CBr2F2 Methane, dibromodifluoro- 3 A1 140 339 199 0.413
CH3COCH2CH3 2-Butanone 33 A" 87 22 -65 3.983
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.331
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.673
C5H8 Cyclopentene 18 A' 254 138 -116 1.836
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.683
NH2CN cyanamide 5 A' 408 621 213 0.657
C4H6O2 2,3-Butanedione 21 Bg 240 130 -110 1.849
C6H4 Benzyne 24 B2 472 294 -178 1.606
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.295
HCNO fulminic acid 5 Π 224 545 320 0.412
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
COBr2 Carbonic dibromide 4 B1 757 527 -230 1.437
COBr2 Carbonic dibromide 6 B2 512 359 -153 1.425
C2F2 difluoroacetylene 4 Πg 270 460 190 0.588
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1788 -1182 1.661
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1439 -1490 2.035
C5H8O Methyl cyclopropyl ketone 10 A' 1352 956 -396 1.414
C5H8O Methyl cyclopropyl ketone 11 A' 1201 886 -315 1.356
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.614
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.040
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2981 1953 0.345
C5H8O Methyl cyclopropyl ketone 31 A" 865 1439 574 0.601
C5H8O Methyl cyclopropyl ketone 32 A" 822 1194 372 0.688
C5H8O Methyl cyclopropyl ketone 33 A" 601 1054 453 0.570
C5H8O Methyl cyclopropyl ketone 34 A" 265 596 331 0.445
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.350
C2H Ethynyl radical 3 Π 372 552 180 0.673
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
CH3 Methyl radical 2 A2" 606 365 -241 1.659
CH2OH Hydroxymethyl radical 8 A 482 705 223 0.684
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.642
ClCO carbonyl monochloride 3 A' 335 212 -122 1.577
CH3CO Acetyl radical 4 A' 1420 830 -590 1.710
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
C2Cl2+ dichloroacetylene cation 4 Πg 318 461 143 0.689
FOOF Perfluoroperoxide 2 A 630 1046 416 0.602
FOOF Perfluoroperoxide 3 A 360 517 157 0.696
FOOF Perfluoroperoxide 5 B 614 1041 427 0.590
AsH3+ Arsine cation 2 A1 452 721 269 0.627
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.359
N2O3 Dinitrogen trioxide 6 A' 241 393 152 0.613
N2O3 Dinitrogen trioxide 7 A' 205 329 124 0.623
N2O3 Dinitrogen trioxide 8 A" 414 633 219 0.655
N2O3 Dinitrogen trioxide 9 A" 63 111 48 0.566
NS Mononitrogen monosulfide 1 Σ 1219 844 -375 1.444
SiN Silicon nitride 1 Σ 1151 854 -297 1.348
VO Vanadium monoxide 1 Σ 1011 536 -475 1.887
SiP Silicon monophosphide 1 Σ 616 427 -189 1.443
PS phosphorus sulfide 1 Σ 739 491 -248 1.505
CP Carbon monophosphide 1 Σ 1240 924 -315 1.341
BH3CO Borane carbonyl 4 A1 691 507 -184 1.364
SF5Cl sulfur chloropentafluoride 7 B2 505 344 -161 1.468
SF5Cl sulfur chloropentafluoride 11 E 397 269 -128 1.474
SO+ sulfur monoxide cation 1 Σ 1360 906 -454 1.501
AlO Aluminum monoxide 1 Σ 979 724 -256 1.353
ClOO chloroperoxy radical 1 A' 1443 1092 -351 1.321
ClOO chloroperoxy radical 2 A' 414 696 283 0.594
ClOO chloroperoxy radical 3 A' 201 433 231 0.465
PN+ phosphorus nitride cation 1 Σ 1200 736 -464 1.630
Cl3- trichloride anion 2 Σu 327 -119 -446 -2.753
F3- trifluoride anion 2 Σu 550 -456 -1006 -1.206
H2POH Phosphinous acid 9 A" 375 261 -115 1.440
Mg2 Magnesium diatomic 1 Σg 51 2 -49 21.137
NNS Nitrogen sulfide 2 Σ 752 547 -205 1.374
ClONO chlorine nitrite 4 A' 406 701 295 0.579
CH3BO Borane, methyloxo- 7 E 897 1431 534 0.627
ONONO Nitrosyl nitrite 9 B2 380 702 322 0.541