National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 mPW1PW91/3-21G
Calculated values were scaled by 0.9546.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 400 141 0.648
CH3OH Methyl alcohol 12 A" 200 369 169 0.542
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 292 -90 1.309
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 224 -109 1.483
C2H6O2S Dimethyl sulfone 8 A1 496 388 -108 1.279
C2H6O2S Dimethyl sulfone 9 A1 294 233 -61 1.259
C2H6O2S Dimethyl sulfone 13 A2 326 194 -132 1.678
C2H6O2S Dimethyl sulfone 19 B1 396 271 -125 1.464
C2H6O2S Dimethyl sulfone 20 B1 262 166 -96 1.579
C2H6O2S Dimethyl sulfone 27 B2 465 309 -156 1.503
C2H4+ Ethylene cation 4 Au 84 -487 -571 -0.173
CHONH2 formamide 12 A" 289 499 211 0.578
HNCO Isocyanic acid 4 A' 777 577 -200 1.346
HNCO Isocyanic acid 5 A' 577 423 -154 1.364
C3F8 perfluoropropane 13 A2 276 201 -75 1.374
CH3COOCH3 methyl acetate 26 A" 136 77 -59 1.777
CH3COOCH3 methyl acetate 27 A" 110 65 -45 1.681
C3H6O 2-Propen-1-ol 22 A 377 298 -79 1.266
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.911
C2H2O2 Ethanedial 7 Au 127 196 69 0.648
CH3OCHO methyl formate 18 A" 130 79 -51 1.652
C4H8S Thiophene, tetrahydro- 5 A 1464 2987 1523 0.490
C4H8S Thiophene, tetrahydro- 6 A 1441 2984 1543 0.483
C4H8S Thiophene, tetrahydro- 7 A 1321 2951 1630 0.448
C4H8S Thiophene, tetrahydro- 8 A 1276 2949 1673 0.433
C4H8S Thiophene, tetrahydro- 11 A 1023 1464 441 0.699
C4H8S Thiophene, tetrahydro- 12 A 888 1458 570 0.609
C4H8S Thiophene, tetrahydro- 13 A 829 1335 506 0.621
C4H8S Thiophene, tetrahydro- 14 A 822 1319 497 0.623
C4H8S Thiophene, tetrahydro- 15 A 678 1269 591 0.534
C4H8S Thiophene, tetrahydro- 16 A 472 1268 796 0.372
C4H8S Thiophene, tetrahydro- 17 A 290 1219 929 0.238
C4H9N Pyrrolidine 36 A" 65 22 -43 2.915
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.303
C5H8 Cyclopentene 18 A' 254 127 -127 2.003
N2H4 Hydrazine 6 A 780 607 -173 1.286
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.325
C4H6O2 2,3-Butanedione 21 Bg 240 61 -179 3.934
C2N2 Cyanogen 4 Πg 503 759 256 0.663
C5H12 Propane, 2,2-dimethyl- 12 T1 203 319 116 0.637
C2H3NO3 Oxamic acid 3 A' 2600 3396 796 0.766
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.289
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.416
CH3CCCH3 2-Butyne 6 A2" 2938 1402 -1536 2.095
C3H6O Oxetane 23 B2 1228 957 -271 1.283
C3O2 Carbon suboxide 7 Πu 61 146 85 0.418
HCNO fulminic acid 5 Π 224 531 306 0.422
Zn(CH3)2 dimethyl zinc 11 E' 134 -101 -235 -1.333
C5H8 1,4-Pentadiene 16 A 137 300 163 0.457
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.309
HCCBr bromoacetylene 5 Π 295 423 128 0.698
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.295
CH3ONO Methyl nitrite 15 A" 186 130 -56 1.429
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.270
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.579
C6H6 Benzvalene 10 A1 996 781 -215 1.275
H2CS- thioformaldehyde anion 4 B1 450 114 -336 3.955
C4N2 2-Butynedinitrile 6 Πg 504 910 406 0.554
C4N2 2-Butynedinitrile 8 Πu 472 685 213 0.689
CaO Calcium monoxide 1 Σ 732 543 -189 1.347
GeO2 Germanium dioxide 3 Πu 196 -69 -265 -2.831
LiOH lithium hydroxide 3 Π 257 402 145 0.638
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.297
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.656
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
CCl2 dichloromethylene 3 B2 758 582 -176 1.302
CFCl chlorofluoromethylene 3 A' 447 344 -103 1.299
FCO+ Carbonyl fluoride cation 3 Π 650 501 -149 1.297
C2H Ethynyl radical 3 Π 372 547 175 0.679
CH3 Methyl radical 2 A2" 606 472 -135 1.285
SF6 Sulfur Hexafluoride 4 T1u 616 430 -186 1.433
SF6 Sulfur Hexafluoride 5 T2g 525 361 -164 1.454
SF6 Sulfur Hexafluoride 6 T2u 347 233 -114 1.490
CH2OH Hydroxymethyl radical 9 A 234 403 169 0.581
ClCO carbonyl monochloride 2 A' 570 392 -178 1.455
ClCO carbonyl monochloride 3 A' 335 148 -187 2.262
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 144 -120 1.832
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.658
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 348 105 0.699
HCCN cyanomethylene 4 Π 383 587 204 0.652
HCCN cyanomethylene 5 Π 129 360 231 0.358
SO2F2 Sulfuryl fluoride 3 A1 544 395 -149 1.379
SO2F2 Sulfuryl fluoride 4 A1 385 260 -125 1.482
SO2F2 Sulfuryl fluoride 5 A2 388 267 -121 1.455
SO2F2 Sulfuryl fluoride 7 B1 539 359 -180 1.503
SO2F2 Sulfuryl fluoride 8 B2 1502 1178 -324 1.275
SO2F2 Sulfuryl fluoride 9 B2 553 384 -169 1.441
CH3SO2NH2 methanesulfonamide 10 A' 778 618 -160 1.259
CH3SO2NH2 methanesulfonamide 11 A' 689 537 -152 1.282
CH3SO2NH2 methanesulfonamide 12 A' 533 393 -140 1.355
CH3SO2NH2 methanesulfonamide 13 A' 493 337 -156 1.462
CH3SO2NH2 methanesulfonamide 14 A' 318 238 -80 1.335
CH3SO2NH2 methanesulfonamide 21 A" 429 295 -134 1.454
OH- hydroxide anion 1 Σ 3738 2677 -1061 1.396
CCl carbon monochloride 1 Σ 877 650 -227 1.350
CCl+ carbon monochloride cation 1 Σ 1175 921 -254 1.276
SO3 Sulfur trioxide 1 A1' 1065 833 -232 1.279
SO3 Sulfur trioxide 2 A2" 498 309 -189 1.611
SO3 Sulfur trioxide 3 E' 1391 1100 -291 1.265
SO3 Sulfur trioxide 4 E' 530 392 -138 1.350
C2Cl2 dichloroacetylene 4 Πg 333 606 273 0.549
HClO4 perchloric acid 3 A' 1180 851 -329 1.387
HClO4 perchloric acid 4 A' 1038 701 -337 1.480
HClO4 perchloric acid 5 A' 711 528 -183 1.348
HClO4 perchloric acid 6 A' 569 341 -228 1.670
HClO4 perchloric acid 7 A' 548 321 -227 1.707
HClO4 perchloric acid 8 A' 405 218 -187 1.861
HClO4 perchloric acid 9 A" 1242 854 -388 1.454
HClO4 perchloric acid 10 A" 576 348 -228 1.654
HClO4 perchloric acid 11 A" 408 243 -165 1.679
HClO4 perchloric acid 12 A" 191 -205 -396 -0.932
ClFO3 Perchloryl fluoride 1 A1 1061 725 -336 1.463
ClFO3 Perchloryl fluoride 2 A1 715 555 -160 1.289
ClFO3 Perchloryl fluoride 3 A1 549 326 -223 1.686
ClFO3 Perchloryl fluoride 4 E 1315 877 -438 1.499
ClFO3 Perchloryl fluoride 5 E 589 348 -241 1.693
ClFO3 Perchloryl fluoride 6 E 405 228 -177 1.774
SiO2 silicon dioxide 3 Πu 273 122 -150 2.230
PF5 Phosphorus pentafluoride 4 A2" 575 456 -119 1.260
PF5 Phosphorus pentafluoride 8 E" 520 393 -127 1.323
HF Hydrogen fluoride 1 Σ 4138 3561 -577 1.162
NH3 Ammonia 2 A1 950 693 -257 1.371
H2SO4 Sulfuric acid 5 A 548 408 -140 1.343
H2SO4 Sulfuric acid 7 A 379 255 -123 1.483
H2SO4 Sulfuric acid 8 A 224 156 -68 1.433
H2SO4 Sulfuric acid 13 B 558 380 -178 1.470
H2SO4 Sulfuric acid 14 B 506 360 -146 1.404
H2SO4 Sulfuric acid 15 B 288 205 -83 1.404
SOCl2 thionyl chloride 2 A' 492 376 -116 1.308
SOCl2 thionyl chloride 3 A' 344 242 -102 1.423
SOCl2 thionyl chloride 4 A' 194 114 -80 1.701
SOCl2 thionyl chloride 6 A" 284 204 -80 1.392
PCl3 Phosphorus trichloride 2 A1 252 187 -65 1.351
PCl3 Phosphorus trichloride 4 E 198 140 -58 1.411
H2O2 Hydrogen peroxide 4 A 371 63 -308 5.904
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.408
F2SO Thionyl Fluoride 3 A' 530 398 -132 1.333
F2SO Thionyl Fluoride 4 A' 378 255 -122 1.480
F2SO Thionyl Fluoride 6 A" 393 300 -93 1.309
FOOF Perfluoroperoxide 1 A 1210 957 -253 1.265
FOOF Perfluoroperoxide 5 B 614 937 323 0.656
SF4 Sulfur tetrafluoride 3 A1 532 411 -121 1.293
SF4 Sulfur tetrafluoride 4 A1 228 123 -105 1.848
SeF6 Selenium hexafluoride 4 T1u 437 345 -92 1.266
SeF6 Selenium hexafluoride 5 T2g 405 313 -92 1.292
SeF6 Selenium hexafluoride 6 T2u 264 190 -74 1.388
BeF2 Beryllium fluoride 3 Πu 343 256 -86 1.336
BrF3 Bromine trifluoride 3 A1 242 184 -58 1.312
HSO3F Fluorosulfonic acid 7 A 562 399 -163 1.409
HSO3F Fluorosulfonic acid 8 A 551 372 -179 1.482
HSO3F Fluorosulfonic acid 9 A 518 360 -158 1.439
HSO3F Fluorosulfonic acid 10 A 409 296 -113 1.383
HSO3F Fluorosulfonic acid 11 A 390 257 -133 1.520
HSO3F Fluorosulfonic acid 12 A 266 192 -74 1.384
BrF5 bromine pentafluoride 4 B1 312 239 -73 1.308
BrF5 bromine pentafluoride 8 E 415 313 -102 1.328
BrF5 bromine pentafluoride 9 E 237 172 -65 1.376
ClF3 Chlorine trifluoride 3 A1 328 226 -102 1.454
ClF3 Chlorine trifluoride 4 B1 328 244 -84 1.345
ClF3 Chlorine trifluoride 6 B2 442 298 -144 1.484
SO2Cl2 Sulfuryl chloride 1 A1 1205 931 -274 1.295
SO2Cl2 Sulfuryl chloride 2 A1 577 428 -149 1.347
SO2Cl2 Sulfuryl chloride 3 A1 408 269 -139 1.518
SO2Cl2 Sulfuryl chloride 4 A1 218 120 -98 1.819
SO2Cl2 Sulfuryl chloride 5 A2 282 158 -124 1.787
SO2Cl2 Sulfuryl chloride 6 B1 586 409 -177 1.433
SO2Cl2 Sulfuryl chloride 7 B1 388 237 -151 1.637
SO2Cl2 Sulfuryl chloride 8 B2 1434 1111 -323 1.291
SO2Cl2 Sulfuryl chloride 9 B2 362 216 -146 1.672
S2Cl2 Disulfur dichloride 1 A 546 411 -135 1.327
S2Cl2 Disulfur dichloride 3 A 202 146 -56 1.383
S2Cl2 Disulfur dichloride 4 A 95 69 -26 1.387
S2Cl2 Disulfur dichloride 6 B 244 175 -69 1.394
Cl3PO Phosphoryl chloride 2 A1 481 356 -125 1.350
Cl3PO Phosphoryl chloride 3 A1 266 188 -78 1.412
Cl3PO Phosphoryl chloride 4 E 590 440 -150 1.341
Cl3PO Phosphoryl chloride 5 E 333 249 -84 1.337
Cl3PO Phosphoryl chloride 6 E 187 136 -51 1.376
PCl5 Phosphorus pentachloride 1 A1' 394 298 -96 1.321
PCl5 Phosphorus pentachloride 4 A2" 299 220 -79 1.361
PCl5 Phosphorus pentachloride 5 E' 592 454 -138 1.303
PCl5 Phosphorus pentachloride 6 E' 273 194 -79 1.404
PCl5 Phosphorus pentachloride 7 E' 100 57 -43 1.755
PCl5 Phosphorus pentachloride 8 E" 282 189 -93 1.493
OClO- Chlorine dioxide anion 1 A1 790 534 -256 1.479
OClO- Chlorine dioxide anion 2 A1 418 261 -157 1.599
OClO- Chlorine dioxide anion 3 B2 823 622 -201 1.322
OClO Chlorine dioxide 1 A1 946 684 -261 1.382
OClO Chlorine dioxide 2 A1 448 308 -139 1.451
OClO Chlorine dioxide 3 B2 1110 741 -369 1.498
S8 Octasulfur 2 A1 218 160 -58 1.365
S8 Octasulfur 4 B2 243 177 -66 1.370
S8 Octasulfur 6 E1 191 143 -48 1.332
S8 Octasulfur 8 E2 152 113 -39 1.349
S8 Octasulfur 11 E3 248 181 -67 1.368
N2O4 Dinitrogen tetroxide 9 B2u 265 198 -67 1.341
N2O3 Dinitrogen trioxide 9 A" 63 153 90 0.411
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.434
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.265
SF5 Sulfur pentafluoride 3 A1 554 354 -199 1.563
SF5 Sulfur pentafluoride 8 E 525 348 -176 1.506
SF5 Sulfur pentafluoride 9 E 387 217 -170 1.784
C3O Tricarbon monoxide 5 Π 109 193 84 0.563
Li2O dilithium oxide 3 Πu 112 75 -37 1.488
C3 carbon trimer 3 Πu 63 160 97 0.396
MgOH magnesium hydroxide 3 Π 188 280 92 0.672
PO2 Phosphorus dioxide 3 B2 1328 944 -384 1.407
S3- Sulfur trimer anion 3 B2 594 449 -145 1.323
S3 Sulfur trimer 1 A1 581 453 -128 1.282
S3 Sulfur trimer 2 A1 281 195 -86 1.443
S3 Sulfur trimer 3 B2 680 498 -182 1.365
P2H4 H2PPH2 7 A 169 123 -46 1.370
TiO2 Titanium dioxide 1 A1 959 350 -609 2.738
H2S2 Disulfane 4 A 417 326 -92 1.281
F3PO Phosphoryl fluoride 5 E 482 368 -114 1.311
F3PO Phosphoryl fluoride 6 E 336 267 -69 1.260
ND3 Ammonia-d3 2 A1 748 529 -219 1.413
SiCl2 Dichlorosilylene 2 A1 201 152 -48 1.316
NH2- amino anion 1 A1 3122 2595 -527 1.203
NH2- amino anion 3 B2 3190 2635 -555 1.211
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
SF5Cl sulfur chloropentafluoride 3 A1 603 447 -156 1.349
SF5Cl sulfur chloropentafluoride 4 A1 404 284 -120 1.422
SF5Cl sulfur chloropentafluoride 5 B1 504 337 -167 1.498
SF5Cl sulfur chloropentafluoride 9 E 592 396 -196 1.494
SF5Cl sulfur chloropentafluoride 10 E 441 286 -155 1.543
SF5Cl sulfur chloropentafluoride 11 E 273 159 -114 1.715
SF2 sulfur difluoride 2 A1 355 282 -73 1.261
HOClO Chlorous acid 3 A 978 740 -238 1.322
H3O+ hydronium cation 2 A1 954 477 -477 2.001
C2H4O4 Formic acid dimer 2 Ag 2949 2016 -933 1.463
C2H4O4 Formic acid dimer 18 Bu 2939 2289 -650 1.284
C2H4O4 Formic acid dimer 24 Bu 268 436 168 0.614
HS2 Thiosulfeno radical 3 A' 596 448 -148 1.330
SCl sulfur monochloride 1 Σ 577 451 -125 1.278
FO2 Dioxygen monofluoride 1 A' 1487 1084 -403 1.371
PCl phosphorus chloride 1 Σ 551 425 -126 1.297
ClOO chloroperoxy radical 2 A' 414 292 -121 1.415
ClOO chloroperoxy radical 3 A' 201 130 -72 1.555
CaS Calcium sulfide 1 Σ 462 345 -118 1.341
BCl boron monochloride 1 Σ 840 666 -174 1.262
SSO Disulfur monoxide 2 A' 679 480 -199 1.415
SSO Disulfur monoxide 3 A' 380 275 -105 1.383
OPCl Phosphorus oxychloride 3 A' 492 236 -256 2.084
S2 Sulfur diatomic 1 Σg 726 554 -171 1.309
S2N2 Disulfur dinitride 4 B2u 790 545 -244 1.448
S2N2 Disulfur dinitride 6 B3u 474 302 -172 1.568
H2OH2O water dimer 6 A' 311 542 231 0.574
H2OH2O water dimer 7 A' 143 289 146 0.495
H2OH2O water dimer 8 A' 103 208 105 0.496
H2OH2O water dimer 10 A" 523 876 353 0.597
H2OH2O water dimer 11 A" 108 225 117 0.480
H2POH Phosphinous acid 9 A" 375 222 -153 1.691
ClOF3 Chlorine trifluoride oxide 1 A' 1222 846 -376 1.445
ClOF3 Chlorine trifluoride oxide 4 A' 482 326 -156 1.478
ClOF3 Chlorine trifluoride oxide 5 A' 319 201 -118 1.585
ClOF3 Chlorine trifluoride oxide 6 A' 224 140 -84 1.602
ClOF3 Chlorine trifluoride oxide 8 A" 499 320 -179 1.557
ClOF3 Chlorine trifluoride oxide 9 A" 412 263 -149 1.566
ClS2 Sulfur chloride 1 A' 662 480 -182 1.379
ClS2 Sulfur chloride 3 A' 196 156 -40 1.258
ZnCH3 Zinc monomethyl 6 E 315 633 318 0.498
INO Nitrosyl iodide 2 A' 216 508 292 0.425
INO Nitrosyl iodide 3 A' 470 249 -221 1.884
ClONO chlorine nitrite 5 A' 270 210 -60 1.287
HSO3 HOSO2 3 A 1296 868 -428 1.493
HSO3 HOSO2 4 A 1097 691 -406 1.588
HSO3 HOSO2 6 A 538 368 -171 1.464
ONONO Nitrosyl nitrite 9 B2 380 605 225 0.629