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 BLYP/6-31G*
Calculated values were scaled by 0.9919.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
CH3COOH Acetic acid 18 A" 93 65 -28 1.422
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3COCH3 Acetone 12 A2 77 44 -33 1.757
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 274 -59 1.214
C2H6O2S Dimethyl sulfone 13 A2 326 258 -68 1.265
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.324
C2H4+ Ethylene cation 4 Au 84 -540 -625 -0.156
C2H2 Acetylene 4 Πg 612 419 -193 1.462
CHONH2 formamide 12 A" 289 -103 -391 -2.810
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.290
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.588
CBr2F2 Methane, dibromodifluoro- 3 A1 140 300 160 0.466
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 520 -112 1.214
CH3COCH2CH3 2-Butanone 33 A" 87 -27 -114 -3.164
CH3COOCH3 methyl acetate 27 A" 110 23 -87 4.814
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 98 -20 1.210
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH3OCHO methyl formate 18 A" 130 106 -24 1.225
C4H8O Furan, tetrahydro- 33 B 137 -2 -139 -70.635
C4H8S Thiophene, tetrahydro- 3 A 2922 1330 -1592 2.198
C4H8S Thiophene, tetrahydro- 4 A 2862 1272 -1590 2.249
C4H8S Thiophene, tetrahydro- 5 A 1464 1207 -257 1.213
C4H8S Thiophene, tetrahydro- 6 A 1441 1007 -434 1.432
C4H8S Thiophene, tetrahydro- 7 A 1321 855 -466 1.545
C4H8S Thiophene, tetrahydro- 8 A 1276 638 -638 2.001
C4H8S Thiophene, tetrahydro- 9 A 1213 281 -932 4.323
C4H8S Thiophene, tetrahydro- 26 B 1196 3019 1823 0.396
C4H8S Thiophene, tetrahydro- 27 B 1125 2963 1838 0.380
C4H8S Thiophene, tetrahydro- 28 B 1061 2943 1882 0.360
C4H8S Thiophene, tetrahydro- 29 B 1037 1473 436 0.704
C4H8S Thiophene, tetrahydro- 32 B 516 868 352 0.594
C2F4 Tetrafluoroethylene 7 B2g 508 404 -104 1.257
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.212
C5H8 Cyclopentene 18 A' 254 129 -125 1.963
C2H4O3 trioxolane124 21 B 193 154 -39 1.250
C2H2N4 sym-tetrazine 18 B3u 254 159 -95 1.596
NH2CN cyanamide 5 A' 408 613 205 0.665
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.300
C4H2 Diacetylene 8 Πu 630 487 -143 1.292
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.664
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 772 -212 1.275
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.214
C2H3NO3 Oxamic acid 20 A" 315 254 -61 1.240
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.577
C3H6O Oxetane 18 B1 90 56 -34 1.614
C3H6O Oxetane 23 B2 1228 973 -255 1.263
C3O2 Carbon suboxide 7 Πu 61 134 73 0.456
HCNO fulminic acid 5 Π 224 -252 -476 -0.891
CD4 methane-d4 1 A1 2109 2954 845 0.714
CD4 methane-d4 2 E 1092 1546 454 0.706
CD4 methane-d4 3 T2 2259 3056 797 0.739
CD3F methylfluoride-d3 4 E 2258 2986 728 0.756
CD3F methylfluoride-d3 1 A1 2110 2921 811 0.722
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
HCCCl Chloroacetylene 5 Π 326 244 -82 1.335
COBr2 Carbonic dibromide 4 B1 757 483 -274 1.568
COBr2 Carbonic dibromide 6 B2 512 308 -204 1.663
C5H8 1,4-Pentadiene 31 B 721 590 -131 1.222
C5H8 1,4-Pentadiene 33 B 331 103 -228 3.201
CH3ONO Methyl nitrite 15 A" 186 133 -53 1.395
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.220
C2F2 difluoroacetylene 4 Πg 270 -150 -420 -1.805
CHD3 methane-d3 2 A1 2142 2954 812 0.725
CHD3 methane-d3 4 E 2263 3056 793 0.741
CH3D methane-d 2 A1 2200 2954 754 0.745
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1693 -1277 1.754
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1446 -1483 2.025
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1364 -361 1.264
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1184 -274 1.232
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1151 -290 1.252
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1026 -360 1.350
C5H8O Methyl cyclopropyl ketone 10 A' 1352 934 -418 1.447
C5H8O Methyl cyclopropyl ketone 11 A' 1201 876 -325 1.371
C5H8O Methyl cyclopropyl ketone 12 A' 1170 722 -448 1.621
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.039
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3048 2020 0.337
C5H8O Methyl cyclopropyl ketone 31 A" 865 1430 565 0.605
C5H8O Methyl cyclopropyl ketone 32 A" 822 1181 359 0.696
C5H8O Methyl cyclopropyl ketone 33 A" 601 1018 417 0.590
CH2D2 methane-d2 2 A1 2202 2954 752 0.745
CH2D2 methane-d2 6 B1 2234 3055 821 0.731
C5H8O Methyl cyclopropyl ketone 34 A" 265 581 316 0.456
GeO2 Germanium dioxide 3 Πu 196 156 -40 1.255
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
CD3Cl methyl chloride d3 4 E 2283 3085 802 0.740
CD3Cl methyl chloride d3 1 A1 2160 2990 830 0.722
NaOH sodium hydroxide 3 Π 300 -326 -626 -0.921
CDCl3 trichloromethane-d 1 A1 2266 3096 830 0.732
CCl2 dichloromethylene 3 B2 758 625 -133 1.212
FCO+ Carbonyl fluoride cation 3 Π 650 517 -133 1.257
C2H Ethynyl radical 3 Π 372 -1369 -1741 -0.271
CH3OO methylperoxy radical 12 A" 170 131 -39 1.301
CH3 Methyl radical 2 A2" 606 454 -152 1.335
C4H9N Cyclobutylamine 21 A' 174 135 -39 1.288
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 159 -105 1.662
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
CH2OH Hydroxymethyl radical 9 A 234 452 218 0.518
OH- hydroxide anion 1 Σ 3738 3225 -513 1.159
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.383
SO2F2 Sulfuryl fluoride 4 A1 385 315 -70 1.224
SO2F2 Sulfuryl fluoride 5 A2 388 316 -72 1.227
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.310
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.687
ClFO3 Perchloryl fluoride 3 A1 549 433 -116 1.267
ClFO3 Perchloryl fluoride 5 E 589 471 -118 1.249
ClFO3 Perchloryl fluoride 6 E 405 306 -99 1.325
BF3+ boron trifluoride cation 3 E' 1662 1119 -543 1.485
BF3+ boron trifluoride cation 4 E' 411 277 -134 1.486
DCl Hydrochloric acid-d 1 Σ 2145 2797 652 0.767
PCl3 Phosphorus trichloride 4 E 198 162 -36 1.220
D2 Deuterium diatomic 1 Σg 3116 4338 1222 0.718
HClO4 perchloric acid 12 A" 191 129 -62 1.479
HClO4 perchloric acid 11 A" 408 317 -91 1.285
HClO4 perchloric acid 10 A" 576 466 -110 1.236
HClO4 perchloric acid 8 A' 405 316 -89 1.283
HClO4 perchloric acid 7 A' 548 427 -121 1.284
HClO4 perchloric acid 6 A' 569 464 -105 1.227
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.338
D2O Deuterium oxide 1 A1 2671 3540 869 0.755
D2O Deuterium oxide 2 A1 1178 1668 490 0.706
D2O Deuterium oxide 3 B2 2788 3661 873 0.761
HSO3F Fluorosulfonic acid 8 A 551 453 -98 1.217
HSO3F Fluorosulfonic acid 11 A 390 309 -81 1.260
SF4 Sulfur tetrafluoride 3 A1 532 435 -97 1.223
SF4 Sulfur tetrafluoride 4 A1 228 168 -60 1.360
AsH3+ Arsine cation 2 A1 452 699 247 0.647
F2SO Thionyl Fluoride 4 A' 378 297 -81 1.272
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.257
SOCl2 thionyl chloride 4 A' 194 147 -47 1.315
BrF3 Bromine trifluoride 3 A1 242 183 -59 1.323
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.253
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.280
BrF5 bromine pentafluoride 6 B2 281 179 -102 1.568
BrF5 bromine pentafluoride 8 E 415 326 -89 1.272
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.395
ClF3 Chlorine trifluoride 6 B2 442 334 -108 1.325
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.340
SO2Cl2 Sulfuryl chloride 3 A1 408 319 -89 1.278
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.279
SO2Cl2 Sulfuryl chloride 5 A2 282 232 -50 1.218
SO2Cl2 Sulfuryl chloride 7 B1 388 303 -85 1.280
ZnCN Zinc monocyanide 3 Π 212 -80 -292 -2.659
NCl3 nitrogen trichloride 3 E 642 477 -165 1.346
S2Cl2 Disulfur dichloride 5 B 461 356 -105 1.295
S2Cl2 Disulfur dichloride 2 A 466 368 -98 1.265
Cu2 Copper dimer 1 Σg 265 407 142 0.650
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.230
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.459
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.535
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
DO Hydroxyl-d 1 Σ 2720 3459 738 0.787
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.519
S3- Sulfur trimer anion 3 B2 594 485 -109 1.226
S8 Octasulfur 10 E3 437 319 -118 1.370
S8 Octasulfur 3 B1 411 263 -148 1.564
ClOOCl Dichlorine dioxide 1 A 750 1128 378 0.665
ClOOCl Dichlorine dioxide 5 B 653 500 -153 1.305
DS Mercapto-d 1 Σ 1886 2558 673 0.737
ClOOCl Dichlorine dioxide 6 B 419 331 -88 1.266
DF Hydrofluoric acid-d 1 Σ 2998 3779 781 0.793
NH2+ Amino cation 2 A1 1350 665 -685 2.030
C3 carbon trimer 3 Πu 63 170 107 0.373
ND3 Ammonia-d3 1 A1 2420 3276 856 0.739
ND3 Ammonia-d3 2 A1 748 1119 371 0.668
ND3 Ammonia-d3 3 E 2564 3404 840 0.753
ND3 Ammonia-d3 4 E 1191 1677 486 0.710
SF2 sulfur difluoride 2 A1 355 288 -67 1.231
DOCl Hypochlorous acid-d 1 A' 2666 3509 843 0.760
ZnH2 Zinc hydride 3 Πu 633 489 -143 1.292
D2S Hydrogen sulfide-d2 1 A1 1896 2573 677 0.737
D2S Hydrogen sulfide-d2 3 B2 1999 2595 596 0.770
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
CaOH Calcium monohydroxide 2 Σ 353 598 245 0.590
CaOH Calcium monohydroxide 3 Π 609 283 -326 2.153
ClONO2 Chlorine nitrate 7 A' 273 211 -62 1.294
SF5Cl sulfur chloropentafluoride 4 A1 402 320 -82 1.258
SF5Cl sulfur chloropentafluoride 5 B1 625 422 -203 1.481
SF5Cl sulfur chloropentafluoride 7 B2 505 279 -226 1.812
SF5Cl sulfur chloropentafluoride 11 E 397 217 -180 1.829
BrOBr Bromine oxide 3 B2 629 496 -133 1.268
ClS2 Sulfur chloride 2 A' 450 353 -97 1.276
HSO3 HOSO2 3 A 1296 1059 -237 1.224
HSO3 HOSO2 5 A 759 624 -135 1.216
BrONO2 Bromine nitrate 5 A' 564 456 -108 1.236
H2POH Phosphinous acid 9 A" 375 228 -147 1.646
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
ClONO chlorine nitrite 4 A' 406 290 -116 1.400
ClONO chlorine nitrite 5 A' 270 155 -115 1.747
CH3BO Borane, methyloxo- 7 E 897 1444 547 0.621
H2OH2O water dimer 6 A' 311 478 167 0.651
H2OH2O water dimer 7 A' 143 237 94 0.602
H2OH2O water dimer 11 A" 108 184 76 0.586
H2OH2O water dimer 12 A" 88 -129 -217 -0.681