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/6-311G*
Calculated values were scaled by 0.9044.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.659
CH3OH Methyl alcohol 12 A" 200 325 125 0.615
CH3COCH3 Acetone 12 A2 77 15 -62 5.008
CHONH2 formamide 12 A" 289 97 -192 2.976
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.405
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.702
C5H8 Cyclopentene 18 A' 254 146 -108 1.743
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.683
NH2CN cyanamide 5 A' 408 634 226 0.643
C4H6O2 2,3-Butanedione 21 Bg 240 122 -118 1.966
C6H4 Benzyne 24 B2 472 297 -175 1.590
C2H3NO3 Oxamic acid 3 A' 2600 3490 890 0.745
C2H3NO3 Oxamic acid 21 A" 162 52 -110 3.103
HCNO fulminic acid 5 Π 224 531 307 0.422
C5H8 1,4-Pentadiene 16 A 137 291 154 0.470
COBr2 Carbonic dibromide 4 B1 757 520 -237 1.456
COBr2 Carbonic dibromide 6 B2 512 357 -155 1.435
C2F2 difluoroacetylene 4 Πg 270 469 199 0.576
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1787 -1183 1.662
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1447 -1482 2.024
C5H8O Methyl cyclopropyl ketone 10 A' 1352 955 -397 1.415
C5H8O Methyl cyclopropyl ketone 11 A' 1201 885 -316 1.358
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.613
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.060
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2976 1948 0.345
C5H8O Methyl cyclopropyl ketone 31 A" 865 1438 573 0.602
C5H8O Methyl cyclopropyl ketone 32 A" 822 1194 372 0.688
C5H8O Methyl cyclopropyl ketone 33 A" 601 1051 450 0.572
C5H8O Methyl cyclopropyl ketone 34 A" 265 594 329 0.446
ZnS Zinc sulfide 1 Σ 459 301 -158 1.524
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.466
C2H+ Ethynyl cation 3 Π 550 841 291 0.654
CH3 Methyl radical 2 A2" 606 290 -316 2.091
CH2OH Hydroxymethyl radical 8 A 482 766 284 0.629
CH2OH Hydroxymethyl radical 9 A 234 391 157 0.599
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 854 -282 1.331
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 129 -135 2.044
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 91 -267 3.945
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
CuCl Copper monochloride 1 Σ 418 303 -115 1.378
FOOF Perfluoroperoxide 2 A 630 1031 401 0.611
FOOF Perfluoroperoxide 3 A 360 515 155 0.699
FOOF Perfluoroperoxide 5 B 614 1020 406 0.602
AsH3+ Arsine cation 2 A1 452 723 271 0.625
CaF2 Calcium difluoride 2 A1 120 34 -86 3.505
ZnCl Zinc monochloride 1 Σ 391 277 -113 1.409
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.383
N2O4 Dinitrogen tetroxide 3 Ag 265 419 154 0.632
N2O3 Dinitrogen trioxide 6 A' 241 401 160 0.601
N2O3 Dinitrogen trioxide 7 A' 205 334 129 0.614
N2O3 Dinitrogen trioxide 8 A" 414 621 207 0.666
N2O3 Dinitrogen trioxide 9 A" 63 115 52 0.549
NS Mononitrogen monosulfide 1 Σ 1219 812 -407 1.501
SiN Silicon nitride 1 Σ 1151 839 -313 1.373
VO Vanadium monoxide 1 Σ 1011 495 -516 2.043
FO Oxygen monofluoride 1 Σ 1053 2 -1051 689.479
C3 carbon trimer 3 Πu 63 114 51 0.555
SiP Silicon monophosphide 1 Σ 616 413 -203 1.491
CaOH Calcium monohydroxide 2 Σ 353 594 241 0.594
CaOH Calcium monohydroxide 3 Π 609 418 -192 1.459
Cu2 Copper dimer 1 Σg 265 174 -90 1.517
PS phosphorus sulfide 1 Σ 739 475 -264 1.556
CP Carbon monophosphide 1 Σ 1240 927 -313 1.338
S3- Sulfur trimer anion 3 B2 594 406 -188 1.463
BH3CO Borane carbonyl 4 A1 691 499 -192 1.384
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 199 -214 2.076
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 258 -171 1.660
Fe(CO)5 Iron pentacarbonyl 12 E' 543 407 -135 1.332
Fe(CO)5 Iron pentacarbonyl 14 E' 105 75 -30 1.393
Fe(CO)5 Iron pentacarbonyl 15 E' 74 39 -35 1.902
Fe(CO)5 Iron pentacarbonyl 17 E" 375 259 -116 1.446
SF5Cl sulfur chloropentafluoride 7 B2 505 334 -171 1.511
SF5Cl sulfur chloropentafluoride 11 E 397 261 -136 1.524
H3O+ hydronium cation 2 A1 954 692 -262 1.379
ZnH Zinc monohydride 1 Σ 1608 826 -782 1.947
AlO Aluminum monoxide 1 Σ 979 729 -251 1.344
FO2 Dioxygen monofluoride 2 A' 579 35 -544 16.447
FO2 Dioxygen monofluoride 3 A' 376 15 -361 25.686
ClOO chloroperoxy radical 2 A' 414 30 -384 13.929
ClOO chloroperoxy radical 3 A' 201 15 -186 13.100
PN+ phosphorus nitride cation 1 Σ 1200 724 -476 1.657
Cl3- trichloride anion 2 Σu 327 -143 -470 -2.285
F3- trifluoride anion 2 Σu 550 -209 -759 -2.638
H2POH Phosphinous acid 9 A" 375 266 -109 1.412
Mg2 Magnesium diatomic 1 Σg 51 3 -48 14.800
ZnCH3 Zinc monomethyl 3 A1 445 266 -179 1.671
ZnCH3 Zinc monomethyl 6 E 315 583 268 0.540
NNS Nitrogen sulfide 2 Σ 752 517 -235 1.454
ClONO chlorine nitrite 4 A' 406 669 263 0.607
CH3BO Borane, methyloxo- 7 E 897 1441 544 0.623
HSO3 HOSO2 4 A 1097 825 -273 1.331
ONONO Nitrosyl nitrite 9 B2 380 709 329 0.536