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 MP2/6-31G**
Calculated values were scaled by 0.9365.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 215 70 0.673
CH3OH Methyl alcohol 12 A" 200 326 126 0.614
CH3COCH3 Acetone 12 A2 77 53 -24 1.455
C6H6 Benzene 8 B2g 703 468 -235 1.503
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.685
C2H2 Acetylene 4 Πg 612 416 -196 1.473
HCN+ hydrogen cyanide cation 1 Σ 3050 3727 678 0.818
HCN+ hydrogen cyanide cation 2 Σ 1800 2775 975 0.649
CH3CCH propyne 10 E 328 255 -73 1.285
CHONH2 formamide 12 A" 289 -84 -372 -3.454
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.440
C3F8 perfluoropropane 13 A2 276 210 -66 1.316
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.306
CH3COCH2CH3 2-Butanone 33 A" 87 27 -60 3.164
CH3COOCH3 methyl acetate 27 A" 110 62 -48 1.767
C9H8 Indene 40 A" 690 496 -194 1.391
C9H8 Indene 41 A" 549 418 -131 1.314
C6H5CN phenyl cyanide 19 B1 688 511 -177 1.346
C6H5CHO benzaldehyde 32 A" 688 462 -226 1.488
C6H4O2 parabenzoquinone 16 B2g 794 619 -175 1.282
C6H4O2 parabenzoquinone 17 B2g 241 159 -82 1.518
C6H4O2 parabenzoquinone 30 B3u 109 83 -25 1.304
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.760
C6H5Cl chlorobenzene 18 B1 685 450 -234 1.520
C5H8 Cyclopentene 18 A' 254 173 -81 1.466
NH2CN cyanamide 5 A' 408 637 229 0.641
C4H6O2 2,3-Butanedione 21 Bg 240 111 -129 2.160
C6H5F Fluorobenzene 18 B1 685 481 -204 1.425
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 16 A" 984 751 -233 1.310
C2H3NO3 Oxamic acid 21 A" 162 53 -109 3.053
CH3CCCH3 2-Butyne 16 E" 371 214 -157 1.730
C3H6O Oxetane 18 B1 90 -88 -177 -1.025
C3O2 Carbon suboxide 7 Πu 61 100 39 0.611
HCNO fulminic acid 5 Π 224 -359 -583 -0.624
C6H4F2 1,4-difluorobenzene 16 B2g 692 455 -237 1.520
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
HCCCl Chloroacetylene 5 Π 326 182 -144 1.793
COBr2 Carbonic dibromide 4 B1 757 486 -271 1.558
COBr2 Carbonic dibromide 6 B2 512 321 -191 1.594
C6H8 1,4-Cyclohexadiene 19 B1u 108 75 -33 1.447
CO+ carbon monoxide cation 1 Σ 2214 2703 489 0.819
C2F2 difluoroacetylene 4 Πg 270 172 -98 1.566
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1666 -1304 1.782
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1428 -1501 2.051
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1039 -347 1.333
C5H8O Methyl cyclopropyl ketone 10 A' 1352 943 -409 1.434
C5H8O Methyl cyclopropyl ketone 11 A' 1201 897 -304 1.338
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.608
C5H8O Methyl cyclopropyl ketone 13 A' 1096 354 -742 3.097
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3030 2002 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1413 548 0.612
C5H8O Methyl cyclopropyl ketone 33 A" 601 1008 407 0.596
C5H8O Methyl cyclopropyl ketone 34 A" 265 571 306 0.464
NaOH sodium hydroxide 3 Π 300 111 -189 2.699
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 323 -133 1.411
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.578
FCO+ Carbonyl fluoride cation 3 Π 650 505 -145 1.288
CN Cyano radical 1 Σ 2069 2681 612 0.772
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
C2H Ethynyl radical 3 Π 372 762 390 0.488
CH3OO methylperoxy radical 12 A" 170 123 -47 1.377
CH3 Methyl radical 2 A2" 606 366 -241 1.658
CH2OH Hydroxymethyl radical 8 A 482 736 254 0.655
CH2OH Hydroxymethyl radical 9 A 234 431 197 0.543
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 858 -278 1.324
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 120 -144 2.192
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 89 -269 4.027
CH3CO Acetyl radical 4 A' 1420 3041 1621 0.467
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
CH2CHO Vinyloxy radical 10 A" 703 1010 307 0.696
C4H6 Methylenecyclopropane 17 B1 360 259 -101 1.390
C2Cl2+ dichloroacetylene cation 5 Πu 233 167 -66 1.395
BF3+ boron trifluoride cation 3 E' 1662 2138 477 0.777
O2+ diatomic oxygen cation 1 Σg 1906 1257 -649 1.516
AsH3+ Arsine cation 2 A1 452 678 226 0.666
BrF5 bromine pentafluoride 6 B2 281 212 -69 1.325
PCl5 Phosphorus pentachloride 2 A1' 370 277 -93 1.336
O3 Ozone 3 B2 1042 2228 1186 0.468
NO Nitric oxide 1 Σ 1904 3665 1761 0.520
NO2 Nitrogen dioxide 3 B2 1618 2127 509 0.761
N2O4 Dinitrogen tetroxide 9 B2u 265 180 -85 1.471
N2O3 Dinitrogen trioxide 9 A" 63 164 101 0.385
VO Vanadium monoxide 1 Σ 1011 2078 1066 0.487
Li2O dilithium oxide 3 Πu 112 61 -50 1.824
FO Oxygen monofluoride 1 Σ 1053 2331 1278 0.452
C3 carbon trimer 3 Πu 63 165 101 0.385
CaOH Calcium monohydroxide 2 Σ 353 598 245 0.590
CaOH Calcium monohydroxide 3 Π 609 377 -232 1.614
Cu2 Copper dimer 1 Σg 265 380 115 0.697
PS phosphorus sulfide 1 Σ 739 1172 433 0.631
SF5Cl sulfur chloropentafluoride 5 B1 625 441 -184 1.417
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.681
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.675
ZnH2 Zinc hydride 3 Πu 633 476 -156 1.328
PO Phosphorus monoxide 1 Σ 1233 3842 2609 0.321
AlO Aluminum monoxide 1 Σ 979 719 -260 1.362
FO2 Dioxygen monofluoride 1 A' 1487 2752 1265 0.540
FO2 Dioxygen monofluoride 2 A' 579 1172 592 0.494
FO2 Dioxygen monofluoride 3 A' 376 620 244 0.607
SCN thiocyanato radical 1 Σ 1942 2398 455 0.810
ClOO chloroperoxy radical 2 A' 414 1023 609 0.404
ClOO chloroperoxy radical 3 A' 201 465 264 0.433
NCO isocyanato radical 1 Σ 1921 2349 428 0.818
H2POH Phosphinous acid 9 A" 375 255 -121 1.474
AsN Arsenic mononitride 1 Σ 1069 818 -250 1.306
Mg2 Magnesium diatomic 1 Σg 51 318 267 0.161
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
CH3BO Borane, methyloxo- 7 E 897 1425 528 0.629
ONONO Nitrosyl nitrite 9 B2 380 257 -123 1.478