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 MP2/3-21G*
Calculated values were scaled by 0.9513.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 365 165 0.548
CH3CCH propyne 10 E 328 234 -94 1.399
CBr2F2 Methane, dibromodifluoro- 3 A1 140 325 185 0.431
C3F8 perfluoropropane 13 A2 276 202 -74 1.368
CH3COCH2CH3 2-Butanone 33 A" 87 67 -20 1.290
CH3COOCH3 methyl acetate 26 A" 136 97 -39 1.398
CH3COOCH3 methyl acetate 27 A" 110 86 -24 1.275
C3H6O 2-Propen-1-ol 24 A 188 94 -95 2.012
C2H2O2 Ethanedial 7 Au 127 194 67 0.656
CH3OCHO methyl formate 18 A" 130 87 -43 1.491
C4H8O2 1,4-Dioxane 19 Au 288 224 -64 1.286
CO2 Carbon dioxide 3 Πu 667 525 -142 1.271
C5H8 Cyclopentene 18 A' 254 126 -128 2.021
CH2N4 1H-Tetrazole 11 A' 925 702 -223 1.318
C4H4N2 Pyridazine 8 A1 964 755 -209 1.277
C2H2N4 sym-tetrazine 3 Ag 1009 795 -214 1.270
C2H2N4 sym-tetrazine 13 B2u 883 666 -217 1.326
CH2NN diazomethane 6 B1 406 250 -156 1.625
C4H6O2 2,3-Butanedione 16 Au 48 70 22 0.688
C4H6O2 2,3-Butanedione 21 Bg 240 94 -146 2.565
C4H2 Diacetylene 7 Πg 482 -704 -1186 -0.685
C4H2 Diacetylene 8 Πu 630 496 -134 1.271
C4H2 Diacetylene 9 Πu 231 114 -117 2.027
C2H3NO3 Oxamic acid 3 A' 2600 3333 733 0.780
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 17 A" 815 636 -179 1.282
C2H3NO3 Oxamic acid 21 A" 162 110 -52 1.476
CH3CCCH3 2-Butyne 16 E" 371 191 -180 1.944
C3H6O Oxetane 7 A1 1018 802 -216 1.269
C3H6O Oxetane 18 B1 90 25 -65 3.553
C3H6O Oxetane 23 B2 1228 921 -307 1.334
Zn(CH3)2 dimethyl zinc 11 E' 134 -100 -234 -1.344
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.279
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.560
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.499
CH3ONO Methyl nitrite 5 A' 1408 1116 -292 1.262
C6H8 1,4-Cyclohexadiene 19 B1u 108 62 -46 1.751
C4N2 2-Butynedinitrile 6 Πg 504 729 225 0.692
C5H8O Methyl cyclopropyl ketone 34 A" 265 611 346 0.434
C5H8O Methyl cyclopropyl ketone 33 A" 601 1061 460 0.567
C5H8O Methyl cyclopropyl ketone 32 A" 822 1200 378 0.685
C5H8O Methyl cyclopropyl ketone 31 A" 865 1461 596 0.592
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3044 2016 0.338
C5H8O Methyl cyclopropyl ketone 13 A' 1096 365 -731 2.999
C5H8O Methyl cyclopropyl ketone 12 A' 1170 724 -446 1.615
C5H8O Methyl cyclopropyl ketone 11 A' 1201 842 -359 1.427
C5H8O Methyl cyclopropyl ketone 10 A' 1352 946 -406 1.429
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1071 -315 1.294
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1139 -302 1.265
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1471 -1458 1.991
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1583 -1387 1.876
FCN Cyanogen fluoride 3 Π 451 355 -95 1.269
LiOH lithium hydroxide 3 Π 257 447 190 0.574
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.650
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.365
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.551
CCl2 dichloromethylene 3 B2 758 599 -159 1.266
FCO+ Carbonyl fluoride cation 3 Π 650 447 -203 1.455
CN Cyano radical 1 Σ 2069 2486 418 0.832
C2H Ethynyl radical 3 Π 372 769 397 0.483
CH3 Methyl radical 2 A2" 606 402 -205 1.509
HCO Formyl radical 1 A' 2434 3024 590 0.805
ClNO Nitrosyl chloride 1 A' 1800 1351 -449 1.332
OH- hydroxide anion 1 Σ 3738 2682 -1057 1.394
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.635
CH3CO Acetyl radical 4 A' 1420 3030 1610 0.469
H2CCCCH2 Butatriene 16 B3g 330 218 -112 1.511
H2CCCCH2 Butatriene 10 B2g 544 194 -350 2.801
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 348 105 0.699
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 85 -273 4.216
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 119 -145 2.217
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 843 -293 1.348
CH2OH Hydroxymethyl radical 9 A 234 430 196 0.544
CH2OH Hydroxymethyl radical 8 A 482 709 227 0.679
CH2CHO Vinyloxy radical 10 A" 703 1023 320 0.687
H2O2 Hydrogen peroxide 4 A 371 145 -226 2.555
N2 Nitrogen diatomic 1 Σg 2359 1758 -601 1.342
O2 Oxygen diatomic 1 Σg 1580 917 -663 1.723
O2+ diatomic oxygen cation 1 Σg 1906 669 -1237 2.848
HNO2 Nitrous acid 2 A' 1700 1251 -448 1.358
HN3 hydrogen azide 4 A' 1151 882 -269 1.305
NF3 Nitrogen trifluoride 4 E 492 385 -107 1.277
FNO Nitrosyl fluoride 1 A' 1844 1209 -635 1.525
N2O Nitrous oxide 1 Σ 2282 1801 -482 1.267
N2O Nitrous oxide 2 Σ 1298 977 -321 1.329
N2O Nitrous oxide 3 Π 596 459 -137 1.298
PCl5 Phosphorus pentachloride 2 A1' 370 269 -101 1.377
O3 Ozone 3 B2 1042 2964 1922 0.352
NO+ nitric oxide cation 1 Σ 2377 1437 -940 1.654
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.364
HClO4 perchloric acid 12 A" 191 114 -77 1.672
FNO3 Fluorine nitrate 9 A" 152 113 -39 1.344
NS+ nitrogen sulfide cation 1 Σ 1415 1088 -327 1.301
VO Vanadium monoxide 1 Σ 1011 2134 1123 0.474
FO Oxygen monofluoride 1 Σ 1053 1753 700 0.601
N2O4 Dinitrogen tetroxide 5 B1u 1261 992 -269 1.272
N2O4 Dinitrogen tetroxide 9 B2u 265 123 -142 2.150
TiO Titanium monoxide 1 Σ 1009 1861 852 0.542
PS phosphorus sulfide 1 Σ 739 1305 566 0.567
BeF2 Beryllium fluoride 3 Πu 343 256 -86 1.337
ClNO2 Nitryl chloride 1 A1 1267 990 -277 1.280
ClNO2 Nitryl chloride 3 A1 364 261 -103 1.393
AsH3+ Arsine cation 2 A1 452 678 226 0.667
N2O3 Dinitrogen trioxide 2 A' 1652 1230 -422 1.343
NO2 Nitrogen dioxide 3 B2 1618 3071 1453 0.527
FOOF Perfluoroperoxide 5 B 614 886 272 0.693
FOOF Perfluoroperoxide 4 A 202 134 -68 1.505
FOOF Perfluoroperoxide 1 A 1210 875 -335 1.383
SOCl2 thionyl chloride 6 A" 284 225 -59 1.263
BF3+ boron trifluoride cation 3 E' 1662 2071 409 0.802
N2O3 Dinitrogen trioxide 3 A' 1305 1031 -274 1.266
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.937
N2O3 Dinitrogen trioxide 9 A" 63 188 125 0.336
Li2O dilithium oxide 3 Πu 112 75 -36 1.480
C3 carbon trimer 3 Πu 63 -132 -195 -0.480
PO2 Phosphorus dioxide 3 B2 1328 2428 1101 0.547
CaOH Calcium monohydroxide 2 Σ 353 649 296 0.544
BrNO Nitrosyl bromide 1 A' 1832 1274 -559 1.439
NO Nitric oxide 1 Σ 1904 4226 2321 0.451
NH2- amino anion 3 B2 3190 2646 -545 1.206
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 919 -604 1.658
SF5Cl sulfur chloropentafluoride 5 B1 625 472 -153 1.324
SF5Cl sulfur chloropentafluoride 7 B2 505 323 -182 1.561
SF5Cl sulfur chloropentafluoride 11 E 397 256 -141 1.553
SO Sulfur monoxide 1 Σ 1069 824 -244 1.296
HOClO Chlorous acid 4 A 592 465 -126 1.272
HNO Nitrosyl hydride 3 A' 1501 996 -505 1.507
FO2 Dioxygen monofluoride 1 A' 1487 5785 4298 0.257
FO2 Dioxygen monofluoride 2 A' 579 1131 552 0.512
ClOO chloroperoxy radical 1 A' 1443 3261 1818 0.443
ClOO chloroperoxy radical 2 A' 414 1041 627 0.398
ClOO chloroperoxy radical 3 A' 201 404 203 0.499
PN Phosphorus mononitride 1 Σ 1337 1048 -289 1.275
H2OH2O water dimer 6 A' 311 506 195 0.615
H2OH2O water dimer 7 A' 143 267 124 0.535
H2OH2O water dimer 8 A' 103 207 104 0.497
H2OH2O water dimer 10 A" 523 808 285 0.647
H2OH2O water dimer 11 A" 108 213 105 0.506
H2OH2O water dimer 12 A" 88 131 43 0.670
H2POH Phosphinous acid 9 A" 375 218 -157 1.720
AsN Arsenic mononitride 1 Σ 1069 706 -363 1.514
BrONO2 Bromine nitrate 2 A' 1288 1001 -287 1.287
BrONO2 Bromine nitrate 8 A" 728 576 -152 1.264
CH3BO Borane, methyloxo- 7 E 897 1489 592 0.602
ONONO Nitrosyl nitrite 1 A1 1740 1157 -583 1.504
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.280
ONONO Nitrosyl nitrite 7 B2 1697 1114 -583 1.524
Mg2 Magnesium diatomic 1 Σg 51 21 -30 2.424
SCN thiocyanato radical 1 Σ 1942 2605 663 0.746
N2H2 trans-diazine 3 Ag 1529 1089 -440 1.404
ClONO2 Chlorine nitrate 2 A' 1293 1017 -275 1.271
H3O+ hydronium cation 2 A1 954 340 -614 2.806
BrONO Bromine nitrite 1 A' 1723 1215 -508 1.418
ClONO chlorine nitrite 1 A' 1715 1213 -502 1.414
NNS Nitrogen sulfide 1 Σ 2048 1404 -644 1.459
ZnCH3 Zinc monomethyl 6 E 315 608 293 0.518