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 B3PW91/3-21G
Calculated values were scaled by 0.9612.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.699
CH3CONH2 Acetamide 20 A 259 400 141 0.647
CH3OH Methyl alcohol 12 A" 200 372 172 0.537
CH3COCH3 Acetone 12 A2 77 61 -16 1.258
C2H6O2S Dimethyl sulfone 7 A1 703 549 -154 1.281
C2H6O2S Dimethyl sulfone 8 A1 496 386 -110 1.284
C2H6O2S Dimethyl sulfone 9 A1 294 232 -62 1.270
C2H6O2S Dimethyl sulfone 13 A2 326 193 -133 1.687
C2H6O2S Dimethyl sulfone 19 B1 396 270 -126 1.468
C2H6O2S Dimethyl sulfone 20 B1 262 164 -98 1.598
C2H6O2S Dimethyl sulfone 26 B2 771 614 -157 1.256
C2H6O2S Dimethyl sulfone 27 B2 465 307 -158 1.513
CHONH2 formamide 12 A" 289 497 209 0.580
HNCO Isocyanic acid 4 A' 777 576 -200 1.348
HNCO Isocyanic acid 5 A' 577 446 -132 1.295
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.470
CF3Cl Methane, chlorotrifluoro- 3 A1 476 380 -96 1.251
C3F8 perfluoropropane 13 A2 276 203 -73 1.362
CH3COOCH3 methyl acetate 26 A" 136 73 -63 1.865
CH3COOCH3 methyl acetate 27 A" 110 62 -48 1.785
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.262
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.884
C2H2O2 Ethanedial 7 Au 127 195 68 0.650
CH3OCHO methyl formate 18 A" 130 73 -57 1.774
C4H9N Pyrrolidine 36 A" 65 29 -36 2.237
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.304
C5H8 Cyclopentene 18 A' 254 125 -129 2.026
N2H4 Hydrazine 6 A 780 602 -178 1.296
C4H6O2 2,3-Butanedione 16 Au 48 35 -13 1.389
C4H6O2 2,3-Butanedione 21 Bg 240 59 -181 4.057
C2N2 Cyanogen 4 Πg 503 761 258 0.661
C2H3NO3 Oxamic acid 3 A' 2600 3387 787 0.768
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.421
C5H12 Propane, 2,2-dimethyl- 12 T1 203 320 117 0.634
HCNO fulminic acid 5 Π 224 530 306 0.423
C3O2 Carbon suboxide 7 Πu 61 147 86 0.416
C3H6O Oxetane 23 B2 1228 952 -276 1.291
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.505
COBr2 Carbonic dibromide 6 B2 512 325 -187 1.573
Zn(CH3)2 dimethyl zinc 11 E' 134 -104 -238 -1.283
C5H8 1,4-Pentadiene 16 A 137 300 163 0.456
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.286
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.296
CH3ONO Methyl nitrite 15 A" 186 136 -50 1.371
CH3SSCH3 Disulfide, dimethyl 11 A 240 188 -52 1.279
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.616
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.268
C4N2 2-Butynedinitrile 6 Πg 504 911 407 0.553
C4N2 2-Butynedinitrile 8 Πu 472 688 216 0.686
LiOH lithium hydroxide 3 Π 257 400 143 0.642
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3052 2024 0.337
C5H8O Methyl cyclopropyl ketone 13 A' 1096 371 -725 2.951
C5H8O Methyl cyclopropyl ketone 12 A' 1170 741 -429 1.580
C5H8O Methyl cyclopropyl ketone 11 A' 1201 868 -333 1.383
C5H8O Methyl cyclopropyl ketone 10 A' 1352 947 -405 1.428
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1045 -341 1.326
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1153 -288 1.250
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1165 -293 1.251
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1369 -356 1.260
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1443 -1486 2.030
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1675 -1295 1.773
C5H8O Methyl cyclopropyl ketone 34 A" 265 620 355 0.428
C5H8O Methyl cyclopropyl ketone 33 A" 601 1048 447 0.573
C5H8O Methyl cyclopropyl ketone 32 A" 822 1182 360 0.696
C5H8O Methyl cyclopropyl ketone 31 A" 865 1424 559 0.607
CaO Calcium monoxide 1 Σ 732 544 -188 1.347
GeO2 Germanium dioxide 3 Πu 196 -71 -267 -2.751
CuO Copper Monoxide 1 Σ 640 918 278 0.697
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
CCl2 dichloromethylene 3 B2 758 578 -180 1.311
FCO+ Carbonyl fluoride cation 3 Π 650 500 -150 1.300
SF6 Sulfur Hexafluoride 4 T1u 616 426 -190 1.447
SF6 Sulfur Hexafluoride 5 T2g 525 357 -168 1.469
SF6 Sulfur Hexafluoride 6 T2u 347 230 -117 1.511
ClCO carbonyl monochloride 2 A' 570 402 -168 1.420
ClCO carbonyl monochloride 3 A' 335 161 -173 2.074
CH3 Methyl radical 2 A2" 606 473 -133 1.281
C2H Ethynyl radical 3 Π 372 539 168 0.689
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.683
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 144 -120 1.836
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
CH2OH Hydroxymethyl radical 9 A 234 407 173 0.574
OH- hydroxide anion 1 Σ 3738 2662 -1077 1.404
OH Hydroxyl radical 1 Σ 3738 3181 -557 1.175
OH+ hydoxyl cation 1 Σ 3113 2606 -508 1.195
CH3OO methylperoxy radical 12 A" 170 136 -34 1.250
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 348 105 0.699
SO2F2 Sulfuryl fluoride 3 A1 544 391 -153 1.392
SO2F2 Sulfuryl fluoride 4 A1 385 256 -129 1.505
SO2F2 Sulfuryl fluoride 5 A2 388 265 -123 1.465
SO2F2 Sulfuryl fluoride 7 B1 539 356 -183 1.515
SO2F2 Sulfuryl fluoride 8 B2 1502 1175 -327 1.278
SO2F2 Sulfuryl fluoride 9 B2 553 381 -172 1.453
NF2 Difluoroamino radical 2 A1 573 458 -115 1.251
CCl carbon monochloride 1 Σ 877 650 -227 1.349
CCl+ carbon monochloride cation 1 Σ 1175 913 -262 1.287
SO2 Sulfur dioxide 3 B2 1362 1081 -281 1.260
SO3 Sulfur trioxide 1 A1' 1065 825 -240 1.291
SO3 Sulfur trioxide 2 A2" 498 306 -192 1.625
SO3 Sulfur trioxide 3 E' 1391 1091 -300 1.275
SO3 Sulfur trioxide 4 E' 530 391 -139 1.357
I2+ Iodine diatomic cation 1 Σg 240 189 -51 1.269
C2Cl2 dichloroacetylene 4 Πg 333 595 262 0.559
C2Cl2+ dichloroacetylene cation 4 Πg 318 614 296 0.518
HClO4 perchloric acid 3 A' 1180 849 -331 1.390
HClO4 perchloric acid 4 A' 1038 702 -336 1.479
HClO4 perchloric acid 5 A' 711 514 -197 1.382
HClO4 perchloric acid 6 A' 569 340 -229 1.675
HClO4 perchloric acid 7 A' 548 318 -230 1.722
HClO4 perchloric acid 8 A' 405 214 -191 1.892
HClO4 perchloric acid 9 A" 1242 852 -390 1.457
HClO4 perchloric acid 10 A" 576 346 -230 1.664
HClO4 perchloric acid 11 A" 408 239 -169 1.706
HClO4 perchloric acid 12 A" 191 -199 -390 -0.961
ClFO3 Perchloryl fluoride 1 A1 1061 723 -338 1.467
ClFO3 Perchloryl fluoride 2 A1 715 541 -174 1.323
ClFO3 Perchloryl fluoride 3 A1 549 323 -226 1.699
ClFO3 Perchloryl fluoride 4 E 1315 875 -440 1.503
ClFO3 Perchloryl fluoride 5 E 589 346 -243 1.701
ClFO3 Perchloryl fluoride 6 E 405 225 -180 1.798
SiO2 silicon dioxide 3 Πu 273 121 -151 2.246
BF3+ boron trifluoride cation 3 E' 1662 927 -735 1.793
BF3+ boron trifluoride cation 4 E' 411 76 -335 5.416
PF5 Phosphorus pentafluoride 4 A2" 575 454 -121 1.266
PF5 Phosphorus pentafluoride 6 E' 533 422 -111 1.263
PF5 Phosphorus pentafluoride 8 E" 520 391 -129 1.330
HF Hydrogen fluoride 1 Σ 4138 3551 -588 1.166
NH3 Ammonia 2 A1 950 691 -259 1.375
SOCl2 thionyl chloride 2 A' 492 372 -120 1.323
SOCl2 thionyl chloride 3 A' 344 239 -105 1.438
SOCl2 thionyl chloride 4 A' 194 111 -83 1.748
SOCl2 thionyl chloride 6 A" 284 204 -80 1.393
PCl3 Phosphorus trichloride 2 A1 252 184 -68 1.369
PCl3 Phosphorus trichloride 4 E 198 139 -59 1.429
H2O2 Hydrogen peroxide 4 A 371 64 -307 5.780
O2+ diatomic oxygen cation 1 Σg 1906 1425 -481 1.337
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.406
F2SO Thionyl Fluoride 3 A' 530 393 -137 1.348
F2SO Thionyl Fluoride 4 A' 378 250 -128 1.514
F2SO Thionyl Fluoride 6 A" 393 298 -94 1.316
FOOF Perfluoroperoxide 1 A 1210 945 -265 1.280
FOOF Perfluoroperoxide 5 B 614 914 300 0.672
NF3 Nitrogen trifluoride 4 E 492 388 -104 1.267
SF4 Sulfur tetrafluoride 3 A1 532 403 -129 1.322
SF4 Sulfur tetrafluoride 4 A1 228 124 -104 1.842
SF4 Sulfur tetrafluoride 7 B1 353 278 -75 1.270
SeF6 Selenium hexafluoride 4 T1u 437 344 -93 1.271
SeF6 Selenium hexafluoride 5 T2g 405 312 -93 1.299
SeF6 Selenium hexafluoride 6 T2u 264 189 -75 1.397
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.331
BrF3 Bromine trifluoride 3 A1 242 174 -68 1.391
BrF3 Bromine trifluoride 6 B2 350 272 -78 1.286
HSO3F Fluorosulfonic acid 7 A 562 395 -167 1.424
HSO3F Fluorosulfonic acid 8 A 551 368 -183 1.498
HSO3F Fluorosulfonic acid 9 A 518 357 -161 1.450
HSO3F Fluorosulfonic acid 10 A 409 293 -116 1.396
HSO3F Fluorosulfonic acid 11 A 390 254 -136 1.536
HSO3F Fluorosulfonic acid 12 A 266 187 -79 1.421
KF Potassium Fluoride 1 Σ 428 339 -89 1.263
BrF5 bromine pentafluoride 3 A1 369 285 -84 1.295
BrF5 bromine pentafluoride 4 B1 312 238 -74 1.312
BrF5 bromine pentafluoride 6 B2 281 158 -123 1.782
BrF5 bromine pentafluoride 8 E 415 303 -112 1.368
BrF5 bromine pentafluoride 9 E 237 172 -65 1.379
ClF3 Chlorine trifluoride 3 A1 328 207 -121 1.582
ClF3 Chlorine trifluoride 4 B1 328 242 -86 1.354
ClF3 Chlorine trifluoride 6 B2 442 285 -157 1.553
SO2Cl2 Sulfuryl chloride 1 A1 1205 927 -278 1.300
SO2Cl2 Sulfuryl chloride 2 A1 577 425 -152 1.358
SO2Cl2 Sulfuryl chloride 3 A1 408 264 -144 1.546
SO2Cl2 Sulfuryl chloride 4 A1 218 116 -102 1.875
SO2Cl2 Sulfuryl chloride 5 A2 282 157 -125 1.797
SO2Cl2 Sulfuryl chloride 6 B1 586 403 -183 1.454
SO2Cl2 Sulfuryl chloride 7 B1 388 234 -154 1.658
SO2Cl2 Sulfuryl chloride 8 B2 1434 1105 -329 1.298
SO2Cl2 Sulfuryl chloride 9 B2 362 214 -148 1.693
S2Cl2 Disulfur dichloride 1 A 546 411 -135 1.329
S2Cl2 Disulfur dichloride 3 A 202 145 -57 1.388
S2Cl2 Disulfur dichloride 4 A 95 68 -27 1.388
S2Cl2 Disulfur dichloride 6 B 244 173 -71 1.414
Cl3PO Phosphoryl chloride 2 A1 481 352 -129 1.367
Cl3PO Phosphoryl chloride 3 A1 266 186 -80 1.430
Cl3PO Phosphoryl chloride 4 E 590 435 -155 1.355
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.346
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.395
PCl5 Phosphorus pentachloride 1 A1' 395 294 -101 1.343
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.515
PCl5 Phosphorus pentachloride 4 A2" 299 217 -82 1.375
PCl5 Phosphorus pentachloride 5 E' 592 449 -143 1.320
PCl5 Phosphorus pentachloride 6 E' 273 193 -80 1.417
PCl5 Phosphorus pentachloride 7 E' 100 57 -43 1.768
PCl5 Phosphorus pentachloride 8 E" 261 187 -74 1.396
O3 Ozone 2 A1 705 558 -147 1.262
OClO Chlorine dioxide 1 A1 946 680 -266 1.391
OClO Chlorine dioxide 2 A1 448 308 -140 1.453
OClO Chlorine dioxide 3 B2 1110 733 -377 1.515
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.253
S8 Octasulfur 2 A1 218 159 -59 1.374
S8 Octasulfur 3 B1 411 312 -99 1.316
S8 Octasulfur 4 B2 243 175 -68 1.390
S8 Octasulfur 6 E1 191 142 -49 1.340
S8 Octasulfur 8 E2 152 111 -41 1.372
S8 Octasulfur 11 E3 248 181 -67 1.373
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.413
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.417
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 3 B2 535 419 -116 1.278
Li2O dilithium oxide 3 Πu 112 67 -44 1.655
C3 carbon trimer 3 Πu 63 151 87 0.420
PO2 Phosphorus dioxide 3 B2 1328 969 -359 1.371
CaOH Calcium monohydroxide 2 Σ 353 577 224 0.612
CaOH Calcium monohydroxide 3 Π 609 385 -224 1.583
PS phosphorus sulfide 1 Σ 739 590 -149 1.253
S3- Sulfur trimer anion 3 B2 594 444 -150 1.339
S3 Sulfur trimer 1 A1 581 449 -132 1.294
S3 Sulfur trimer 2 A1 281 193 -88 1.456
S3 Sulfur trimer 3 B2 680 490 -190 1.387
P2H4 H2PPH2 7 A 169 120 -49 1.404
TiO2 Titanium dioxide 1 A1 959 352 -607 2.728
H2S2 Disulfane 4 A 417 325 -93 1.285
F3PO Phosphoryl fluoride 5 E 482 366 -116 1.318
F3PO Phosphoryl fluoride 6 E 336 266 -70 1.265
ND3 Ammonia-d3 2 A1 748 528 -220 1.417
SiCl2 Dichlorosilylene 2 A1 201 151 -49 1.325
NH2- amino anion 1 A1 3122 2578 -544 1.211
NH2- amino anion 3 B2 3190 2617 -573 1.219
SiH- silicon monohydride anion 1 Σ 2175 1652 -523 1.317
SF5Cl sulfur chloropentafluoride 3 A1 602 441 -161 1.365
SF5Cl sulfur chloropentafluoride 4 A1 402 278 -124 1.448
SF5Cl sulfur chloropentafluoride 5 B1 625 334 -291 1.872
SF5Cl sulfur chloropentafluoride 7 B2 505 212 -293 2.387
SF5Cl sulfur chloropentafluoride 9 E 579 393 -186 1.475
SF5Cl sulfur chloropentafluoride 10 E 441 282 -159 1.562
SF5Cl sulfur chloropentafluoride 11 E 397 156 -241 2.540
SF2 sulfur difluoride 2 A1 355 281 -74 1.264
HOClO Chlorous acid 3 A 978 749 -229 1.306
SiCl Clorosilylidyne 1 Σ 536 429 -107 1.249
H3O+ hydronium cation 2 A1 954 481 -474 1.986
HS2 Thiosulfeno radical 3 A' 596 448 -148 1.331
ClONO2 Chlorine nitrate 7 A' 273 216 -58 1.267
SCl sulfur monochloride 1 Σ 577 451 -126 1.278
FO2 Dioxygen monofluoride 1 A' 1487 1102 -385 1.350
PCl phosphorus chloride 1 Σ 551 425 -126 1.297
ClOO chloroperoxy radical 3 A' 201 116 -85 1.735
BBr Boron monobromide 1 Σ 684 546 -138 1.252
BCl boron monochloride 1 Σ 840 665 -175 1.264
SSO Disulfur monoxide 2 A' 679 471 -208 1.441
SSO Disulfur monoxide 3 A' 380 273 -107 1.393
S2 Sulfur diatomic 1 Σg 726 548 -177 1.323
H2OH2O water dimer 6 A' 311 547 236 0.568
H2OH2O water dimer 7 A' 143 288 145 0.496
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" 108 228 120 0.474
H2POH Phosphinous acid 9 A" 375 218 -158 1.724
ZnCH3 Zinc monomethyl 6 E 315 637 322 0.495
ClONO chlorine nitrite 5 A' 270 199 -71 1.354
CH3BO Borane, methyloxo- 7 E 897 1457 560 0.615
HSO3 HOSO2 3 A 1296 853 -443 1.519
HSO3 HOSO2 4 A 1097 731 -367 1.502
HSO3 HOSO2 6 A 538 371 -168 1.452
ONONO Nitrosyl nitrite 9 B2 380 595 215 0.639