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/3-21G
Calculated values were scaled by 0.9056.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 199 -134 1.677
C2H6O2S Dimethyl sulfone 27 B2 465 308 -157 1.511
C2H6O2S Dimethyl sulfone 20 B1 262 161 -101 1.625
C2H6O2S Dimethyl sulfone 19 B1 396 271 -125 1.463
C2H6O2S Dimethyl sulfone 13 A2 326 210 -116 1.556
C2H6O2S Dimethyl sulfone 8 A1 496 371 -125 1.338
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 215 -93 1.433
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 275 -107 1.391
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 634 -372 1.587
CH3CONH2 Acetamide 20 A 259 405 146 0.639
CH3OH Methyl alcohol 12 A" 200 327 127 0.613
CHONH2 formamide 12 A" 289 496 208 0.582
CBr2F2 Methane, dibromodifluoro- 3 A1 140 302 162 0.464
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
CH3COCH2CH3 2-Butanone 33 A" 87 51 -36 1.704
C3H6O 2-Propen-1-ol 24 A 188 93 -95 2.018
C2H2O2 Ethanedial 7 Au 127 190 63 0.669
C5H8 Cyclopentene 18 A' 254 115 -139 2.213
C2H2N4 sym-tetrazine 13 B2u 883 632 -251 1.397
C2H2N4 sym-tetrazine 18 B3u 254 390 136 0.651
CH2NN diazomethane 6 B1 406 582 176 0.697
C4H6O2 2,3-Butanedione 16 Au 48 71 23 0.679
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.406
C2N2 Cyanogen 4 Πg 503 731 228 0.689
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C2H3NO3 Oxamic acid 21 A" 162 102 -60 1.582
C3O2 Carbon suboxide 7 Πu 61 139 78 0.438
HCNO fulminic acid 3 Σ 1254 728 -526 1.722
HCNO fulminic acid 4 Π 537 798 261 0.673
HCNO fulminic acid 5 Π 224 482 258 0.465
C5H8 1,4-Pentadiene 16 A 137 304 167 0.451
HCCCl Chloroacetylene 4 Π 604 949 345 0.636
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.517
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.521
C2F2 difluoroacetylene 4 Πg 270 462 192 0.585
CH3SSCH3 Disulfide, dimethyl 13 A 117 69 -48 1.691
MgO magnesium oxide 1 Σ 785 587 -198 1.337
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1473 -1456 1.989
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1737 -1233 1.710
C5H8O Methyl cyclopropyl ketone 10 A' 1352 963 -389 1.404
C5H8O Methyl cyclopropyl ketone 11 A' 1201 853 -348 1.408
C5H8O Methyl cyclopropyl ketone 12 A' 1170 735 -435 1.591
C5H8O Methyl cyclopropyl ketone 13 A' 1096 371 -725 2.952
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3014 1986 0.341
C5H8O Methyl cyclopropyl ketone 31 A" 865 1453 588 0.595
CaO Calcium monoxide 1 Σ 732 271 -461 2.698
GeO2 Germanium dioxide 3 Πu 196 -6 -202 -32.227
LiOH lithium hydroxide 3 Π 257 424 167 0.605
C4N2 2-Butynedinitrile 6 Πg 504 892 388 0.565
C5H8O Methyl cyclopropyl ketone 32 A" 822 1204 382 0.683
C5H8O Methyl cyclopropyl ketone 33 A" 601 1083 482 0.555
C5H8O Methyl cyclopropyl ketone 34 A" 265 631 366 0.420
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.463
C2H5 Ethyl radical 9 A' 528 396 -132 1.332
CH2OH Hydroxymethyl radical 9 A 234 351 117 0.667
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 357 114 0.680
CCl carbon monochloride 1 Σ 877 564 -313 1.555
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 850 -286 1.337
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 128 -136 2.069
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 90 -268 3.988
HO2 Hydroperoxy radical 3 A' 1098 763 -335 1.439
OH- hydroxide anion 1 Σ 3738 2644 -1094 1.414
CH3 Methyl radical 2 A2" 606 384 -223 1.581
SO2F2 Sulfuryl fluoride 5 A2 388 290 -98 1.339
SO2F2 Sulfuryl fluoride 7 B1 539 375 -164 1.436
SO2F2 Sulfuryl fluoride 8 B2 1502 1053 -449 1.426
SO3 Sulfur trioxide 2 A2" 498 319 -179 1.561
SO3 Sulfur trioxide 3 E' 1391 1043 -348 1.333
SO3 Sulfur trioxide 4 E' 530 398 -132 1.331
ClFO3 Perchloryl fluoride 1 A1 1061 794 -267 1.336
ClFO3 Perchloryl fluoride 2 A1 715 101 -614 7.100
ClFO3 Perchloryl fluoride 3 A1 549 63 -486 8.733
SiO2 silicon dioxide 3 Πu 273 143 -129 1.902
H2O2 Hydrogen peroxide 4 A 371 81 -290 4.575
CH2CHO Vinyloxy radical 11 A" 557 817 260 0.682
SO2F2 Sulfuryl fluoride 9 B2 553 410 -143 1.350
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
SeS- selenium monosulfide anion 1 Σ 469 281 -188 1.670
C2Cl2 dichloroacetylene 4 Πg 333 715 382 0.466
HClO4 perchloric acid 3 A' 1180 701 -479 1.682
HClO4 perchloric acid 4 A' 1038 175 -863 5.932
HClO4 perchloric acid 5 A' 711 123 -588 5.767
HClO4 perchloric acid 6 A' 569 101 -468 5.641
HClO4 perchloric acid 7 A' 548 65 -483 8.459
HClO4 perchloric acid 8 A' 405 34 -371 12.084
HClO4 perchloric acid 9 A" 1242 216 -1026 5.753
HClO4 perchloric acid 10 A" 576 138 -438 4.183
HClO4 perchloric acid 11 A" 408 18 -390 23.272
HClO4 perchloric acid 12 A" 191 -205 -396 -0.931
ClFO3 Perchloryl fluoride 4 E 1315 133 -1182 9.884
ClFO3 Perchloryl fluoride 5 E 589 92 -497 6.374
ClFO3 Perchloryl fluoride 6 E 405 36 -369 11.287
HSO3F Fluorosulfonic acid 8 A 551 397 -154 1.386
HSO3F Fluorosulfonic acid 9 A 518 382 -136 1.355
HSO3F Fluorosulfonic acid 11 A 390 292 -98 1.334
H2SO4 Sulfuric acid 13 B 558 406 -152 1.376
SO2Cl2 Sulfuryl chloride 1 A1 1205 799 -406 1.509
SO2Cl2 Sulfuryl chloride 3 A1 408 286 -122 1.426
SO2Cl2 Sulfuryl chloride 4 A1 218 144 -74 1.519
SO2Cl2 Sulfuryl chloride 5 A2 282 170 -112 1.656
SO2Cl2 Sulfuryl chloride 7 B1 388 247 -141 1.574
SO2Cl2 Sulfuryl chloride 8 B2 1434 944 -490 1.520
SO2Cl2 Sulfuryl chloride 9 B2 362 232 -130 1.560
H2SO4 Sulfuric acid 14 B 506 359 -147 1.411
SOCl2 thionyl chloride 3 A' 344 258 -86 1.333
SOCl2 thionyl chloride 4 A' 194 141 -53 1.375
SOCl2 thionyl chloride 6 A" 284 203 -81 1.401
N2O Nitrous oxide 2 Σ 1298 742 -556 1.750
Cl3PO Phosphoryl chloride 2 A1 481 362 -119 1.329
Cl3PO Phosphoryl chloride 3 A1 266 200 -66 1.331
PCl5 Phosphorus pentachloride 1 A1' 395 295 -100 1.338
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.516
PCl5 Phosphorus pentachloride 4 A2" 299 222 -77 1.346
PCl5 Phosphorus pentachloride 6 E' 273 197 -76 1.384
HN3 hydrogen azide 4 A' 1151 835 -315 1.378
OClO Chlorine dioxide 1 A1 946 594 -352 1.593
C2Cl2+ dichloroacetylene cation 4 Πg 318 685 367 0.464
SiN Silicon nitride 1 Σ 1151 438 -714 2.630
ClF+ clorine monofluoride cation 1 Σ 870 93 -777 9.335
FOOF Perfluoroperoxide 2 A 630 955 325 0.660
FOOF Perfluoroperoxide 4 A 202 124 -78 1.630
FOOF Perfluoroperoxide 5 B 614 1078 464 0.570
SF4 Sulfur tetrafluoride 4 A1 228 145 -83 1.568
OClO Chlorine dioxide 2 A1 448 269 -179 1.666
OClO Chlorine dioxide 3 B2 1110 822 -288 1.350
NO Nitric oxide 1 Σ 1904 682 -1223 2.794
N2O4 Dinitrogen tetroxide 3 Ag 265 394 129 0.673
AlS Aluminum sulfide 1 Σ 617 401 -216 1.539
CP Carbon monophosphide 1 Σ 1240 831 -409 1.493
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.349
ClNO2 Nitryl chloride 5 B2 1684 1263 -421 1.334
FNO3 Fluorine nitrate 9 A" 152 111 -41 1.372
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.635
PCl5 Phosphorus pentachloride 8 E" 261 192 -69 1.362
NO2 Nitrogen dioxide 3 B2 1618 1136 -482 1.425
Cu2 Copper dimer 1 Σg 265 162 -103 1.633
NCl nitrogen monochloride 1 Σ 828 100 -728 8.279
PS phosphorus sulfide 1 Σ 739 213 -526 3.474
N2O3 Dinitrogen trioxide 6 A' 241 379 138 0.636
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.436
S3- Sulfur trimer anion 3 B2 594 -277 -871 -2.147
NS Mononitrogen monosulfide 1 Σ 1219 379 -840 3.219
VO Vanadium monoxide 1 Σ 1011 639 -372 1.582
FO Oxygen monofluoride 1 Σ 1053 110 -943 9.604
H2S2 Disulfane 4 A 417 305 -112 1.367
SiCl Clorosilylidyne 1 Σ 536 393 -143 1.364
C3 carbon trimer 3 Πu 63 260 197 0.244
S2Cl2 Disulfur dichloride 3 A 202 144 -58 1.405
S2Cl2 Disulfur dichloride 4 A 95 58 -37 1.646
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.343
O3 Ozone 3 B2 1042 713 -329 1.461
TiO Titanium monoxide 1 Σ 1009 737 -272 1.370
CaOH Calcium monohydroxide 2 Σ 353 589 236 0.600
CaOH Calcium monohydroxide 3 Π 609 450 -159 1.354
SCl sulfur monochloride 1 Σ 577 82 -495 7.063
S8 Octasulfur 2 A1 218 162 -56 1.345
S8 Octasulfur 9 E2 56 39 -17 1.450
S8 Octasulfur 11 E3 248 179 -69 1.385
SiH- silicon monohydride anion 1 Σ 2175 1624 -551 1.339
SF5Cl sulfur chloropentafluoride 5 B1 625 386 -239 1.618
PCl phosphorus chloride 1 Σ 551 366 -186 1.508
S3 Sulfur trimer 2 A1 281 194 -87 1.445
S3 Sulfur trimer 3 B2 680 445 -235 1.528
BH3CO Borane carbonyl 4 A1 691 507 -184 1.363
BrF+ bromine fluoride cation 1 Σ 750 56 -694 13.282
HOClO Chlorous acid 3 A 978 704 -274 1.389
HOClO Chlorous acid 4 A 592 407 -184 1.452
BCl boron monochloride 1 Σ 840 611 -229 1.374
SSO Disulfur monoxide 2 A' 679 425 -254 1.596
SSO Disulfur monoxide 3 A' 380 277 -103 1.372
NBr nitrogen monobromide 1 Σ 692 69 -622 9.965
H3O+ hydronium cation 2 A1 954 515 -440 1.854
ZnH2 Zinc hydride 3 Πu 633 272 -361 2.326
PO Phosphorus monoxide 1 Σ 1233 738 -495 1.671
HS2 Thiosulfeno radical 3 A' 596 309 -287 1.927
MgOH magnesium hydroxide 3 Π 188 360 172 0.523
BrO Bromine monoxide 1 Σ 726 54 -672 13.523
SF5Cl sulfur chloropentafluoride 7 B2 505 258 -247 1.955
SF5Cl sulfur chloropentafluoride 10 E 441 331 -110 1.334
SF5Cl sulfur chloropentafluoride 11 E 397 189 -208 2.096
AlN Aluminum nitride 1 Σ 747 556 -191 1.343
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.366
NNS Nitrogen sulfide 2 Σ 752 388 -364 1.937
BBr Boron monobromide 1 Σ 684 493 -192 1.389
H2POH Phosphinous acid 9 A" 375 243 -132 1.543
Mg2 Magnesium diatomic 1 Σg 51 347 295 0.148
SF3 Sulfur trifluoride 5 A" 682 387 -295 1.762
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
ClONO chlorine nitrite 4 A' 406 633 227 0.641
CH3BO Borane, methyloxo- 7 E 897 1471 574 0.610
HSO3 HOSO2 3 A 1296 818 -478 1.585
HSO3 HOSO2 4 A 1097 777 -321 1.413
H2OH2O water dimer 7 A' 143 222 79 0.645
H2OH2O water dimer 8 A' 103 182 79 0.566
H2OH2O water dimer 10 A" 523 753 230 0.694
H2OH2O water dimer 11 A" 108 185 77 0.582
H2OH2O water dimer 12 A" 88 137 49 0.642
ONONO Nitrosyl nitrite 9 B2 380 646 266 0.589