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
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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