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 MP2/6-31+G**
Calculated values were scaled by 0.9406.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 306 106 0.653
C6H6 Benzene 8 B2g 703 274 -429 2.563
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 313 99 0.685
HCN+ hydrogen cyanide cation 1 Σ 3050 3743 693 0.815
HCN+ hydrogen cyanide cation 2 Σ 1800 2783 983 0.647
CHONH2 formamide 12 A" 289 -127 -416 -2.276
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 213 -63 1.293
C9H8 Indene 40 A" 690 418 -273 1.653
C9H8 Indene 41 A" 549 342 -207 1.606
C9H8 Indene 43 A" 388 178 -210 2.181
C9H8 Indene 44 A" 206 152 -54 1.354
C9H8 Indene 45 A" 189 -518 -707 -0.364
C6H5CN phenyl cyanide 19 B1 688 421 -267 1.635
C6H5CN phenyl cyanide 20 B1 542 330 -212 1.642
C6H5CN phenyl cyanide 21 B1 372 204 -168 1.826
C6H5CN phenyl cyanide 22 B1 141 107 -34 1.321
C6H5CHO benzaldehyde 32 A" 688 376 -312 1.830
C6H5CHO benzaldehyde 33 A" 450 351 -99 1.282
C6H5CHO benzaldehyde 34 A" 400 272 -128 1.473
C6H5CHO benzaldehyde 36 A" 111 86 -25 1.288
C6H4O2 parabenzoquinone 3 Ag 1667 3087 1420 0.540
C6H4O2 parabenzoquinone 4 Ag 1147 1599 452 0.717
C6H4O2 parabenzoquinone 5 Ag 770 1112 342 0.692
C6H4O2 parabenzoquinone 6 Ag 443 745 302 0.595
C6H4O2 parabenzoquinone 11 B1u 1668 3070 1402 0.543
C6H4O2 parabenzoquinone 17 B2g 241 508 267 0.475
C6H4O2 parabenzoquinone 19 B2u 1592 3086 1494 0.516
C6H4O2 parabenzoquinone 30 B3u 109 74 -34 1.458
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.771
C6H5Cl chlorobenzene 18 B1 685 395 -289 1.732
C6H5Cl chlorobenzene 19 B1 467 245 -222 1.906
C5H12 Pentane 23 A2 131 97 -34 1.347
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.303
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.326
C6H5F Fluorobenzene 19 B1 500 331 -169 1.513
C6H5F Fluorobenzene 18 B1 685 458 -227 1.496
C3O2 Carbon suboxide 7 Πu 61 128 67 0.478
HCNO fulminic acid 5 Π 224 -341 -565 -0.658
C3H6O Oxetane 18 B1 90 -107 -197 -0.838
C6H4F2 1,4-difluorobenzene 26 B3g 635 1240 605 0.512
C6H4F2 1,4-difluorobenzene 24 B3g 1617 3089 1472 0.524
C6H4F2 1,4-difluorobenzene 22 B2u 348 1055 707 0.330
C6H4F2 1,4-difluorobenzene 19 B2u 1633 3099 1466 0.527
C6H4F2 1,4-difluorobenzene 14 B1u 740 1157 417 0.640
C6H4F2 1,4-difluorobenzene 13 B1u 1014 1466 452 0.692
C6H4F2 1,4-difluorobenzene 12 B1u 1228 3087 1859 0.398
C6H4F2 1,4-difluorobenzene 6 Ag 450 1110 660 0.405
C6H4F2 1,4-difluorobenzene 4 Ag 1140 1574 434 0.724
C6H4F2 1,4-difluorobenzene 3 Ag 1250 3100 1850 0.403
HCCCl Chloroacetylene 5 Π 326 158 -168 2.057
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.515
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.540
CO+ carbon monoxide cation 1 Σ 2214 2720 505 0.814
C2F2 difluoroacetylene 4 Πg 270 211 -59 1.282
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1643 -1327 1.808
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1423 -1506 2.059
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1037 -349 1.337
C5H8O Methyl cyclopropyl ketone 10 A' 1352 941 -411 1.437
C5H8O Methyl cyclopropyl ketone 11 A' 1201 893 -308 1.345
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.614
C5H8O Methyl cyclopropyl ketone 13 A' 1096 356 -740 3.083
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3035 2007 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1412 547 0.613
C5H8O Methyl cyclopropyl ketone 33 A" 601 1004 403 0.599
C5H8O Methyl cyclopropyl ketone 34 A" 265 569 304 0.466
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 311 -145 1.467
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 93 -78 1.845
CH3OCH2CN Methoxyacetonitrile 15 A' 243 159 -84 1.526
CH3OCH2CN Methoxyacetonitrile 24 A" 113 72 -41 1.560
CN Cyano radical 1 Σ 2069 2687 619 0.770
C6H5O phenoxy radical 19 B1 472 358 -114 1.318
C2H Ethynyl radical 2 Σ 1841 2325 484 0.792
C2H Ethynyl radical 3 Π 372 751 379 0.495
CH3 Methyl radical 2 A2" 606 444 -163 1.366
HOCO Hydrocarboxyl radical 1 A' 3316 1041 -2275 3.185
HOCO Hydrocarboxyl radical 2 A' 1797 1030 -767 1.745
HOCO Hydrocarboxyl radical 4 A' 1088 569 -519 1.911
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.323
C6H8 (Z)-hexa-1,3,5-triene 22 B1 818 548 -270 1.492
C6H8 (Z)-hexa-1,3,5-triene 23 B1 589 70 -519 8.389
C6H8 (Z)-hexa-1,3,5-triene 28 B2 3050 1594 -1456 1.913
C6H8 (Z)-hexa-1,3,5-triene 34 B2 950 649 -301 1.464
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 329 -150 1.455
CCl3 Trichloromethyl radical 2 A1 251 359 108 0.700
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
CH2CHO Vinyloxy radical 10 A" 703 1007 304 0.698
C2Cl2+ dichloroacetylene cation 4 Πg 318 204 -114 1.559
C2Cl2+ dichloroacetylene cation 5 Πu 233 164 -69 1.417
SiO2 silicon dioxide 3 Πu 273 202 -70 1.348
BF3+ boron trifluoride cation 3 E' 1662 2087 425 0.796
O2+ diatomic oxygen cation 1 Σg 1906 1273 -633 1.498
FOOF Perfluoroperoxide 3 A 360 241 -119 1.492
FOOF Perfluoroperoxide 4 A 202 126 -76 1.609
AsH3+ Arsine cation 2 A1 452 682 230 0.663
FNO3 Fluorine nitrate 6 A' 455 354 -101 1.284
PCl5 Phosphorus pentachloride 2 A1' 370 273 -97 1.356
NO Nitric oxide 1 Σ 1904 3625 1721 0.525
VO Vanadium monoxide 1 Σ 1011 2065 1054 0.490
Li2O dilithium oxide 3 Πu 112 61 -50 1.822
FO Oxygen monofluoride 1 Σ 1053 2166 1113 0.486
C3 carbon trimer 3 Πu 63 99 36 0.639
C5H5- cylopentadienyl anion 14 E2" 600 462 -138 1.299
CaOH Calcium monohydroxide 2 Σ 353 545 192 0.648
CaOH Calcium monohydroxide 3 Π 609 408 -201 1.494
PS phosphorus sulfide 1 Σ 739 1184 445 0.624
SF5Cl sulfur chloropentafluoride 5 B1 625 437 -188 1.429
SF5Cl sulfur chloropentafluoride 7 B2 505 298 -207 1.692
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.663
PO Phosphorus monoxide 1 Σ 1233 3145 1911 0.392
AlO Aluminum monoxide 1 Σ 979 411 -569 2.385
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.277
FO2 Dioxygen monofluoride 1 A' 1487 2787 1300 0.534
FO2 Dioxygen monofluoride 2 A' 579 1182 603 0.490
FO2 Dioxygen monofluoride 3 A' 376 628 252 0.599
SCN thiocyanato radical 1 Σ 1942 2412 470 0.805
C5H6N+ Pyridinium 19 B1 667 506 -160 1.317
NCO isocyanato radical 1 Σ 1921 2355 434 0.816
H2OH2O water dimer 8 A' 103 160 57 0.642
H2OH2O water dimer 11 A" 108 168 60 0.645
H2OH2O water dimer 12 A" 88 135 47 0.650
H2POH Phosphinous acid 9 A" 375 262 -113 1.433
Mg2 Magnesium diatomic 1 Σg 51 23 -28 2.258
ClONO chlorine nitrite 4 A' 406 267 -139 1.522
CH3BO Borane, methyloxo- 7 E 897 1415 518 0.634
BrONO Bromine nitrite 4 A' 391 295 -96 1.326
ONONO Nitrosyl nitrite 9 B2 380 3 -377 109.345
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
BrONO2 Bromine nitrate 5 A' 564 441 -123 1.278