return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 B1B95/CEP-31G
Calculated values were scaled by 0.9575.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.654
C4H10O Ethoxy ethane 12 A1 240 175 -65 1.373
C4H10O Ethoxy ethane 20 A2 137 93 -44 1.479
CH3CONH2 Acetamide 20 A 259 400 141 0.647
CH3OH Methyl alcohol 12 torsion A" 200 324 124 0.617
CH3COCH3 Acetone 12 torsion A2 77 40 -37 1.932
C2H6O2S Dimethyl sulfone 6 A1 1013 744 -269 1.361
C2H6O2S Dimethyl sulfone 7 A1 703 554 -149 1.269
C2H6O2S Dimethyl sulfone 8 A1 496 300 -196 1.656
C2H6O2S Dimethyl sulfone 9 A1 294 197 -97 1.495
C2H6O2S Dimethyl sulfone 13 A2 326 210 -116 1.549
C2H6O2S Dimethyl sulfone 17 B1 1269 1000 -269 1.269
C2H6O2S Dimethyl sulfone 19 B1 396 249 -147 1.593
C2H6O2S Dimethyl sulfone 20 B1 262 148 -114 1.773
C2H6O2S Dimethyl sulfone 27 B2 465 301 -164 1.543
CH3NH2 methyl amine 9 A' 780 480 -300 1.626
CH3CH2NH2 Ethylamine 13 A' 773 498 -275 1.551
CHONH2 formamide 12 torsion A" 289 524 235 0.551
HNCO Isocyanic acid 4 A' 777 553 -224 1.405
HNCO Isocyanic acid 5 A' 577 125 -453 4.637
CHClCCl2 Trichloroethylene 9 A' 178 141 -37 1.266
CH3COOCH3 methyl acetate 27 torsion A" 110 46 -64 2.366
C5H12 Pentane 23 A2 131 101 -30 1.294
C4H8S Thiophene, tetrahydro- 5 A 1464 2977 1513 0.492
C4H8S Thiophene, tetrahydro- 6 A 1441 2977 1536 0.484
C4H8S Thiophene, tetrahydro- 7 A 1321 2952 1631 0.447
C4H8S Thiophene, tetrahydro- 8 A 1276 2945 1669 0.433
C4H8S Thiophene, tetrahydro- 11 A 1023 1426 403 0.717
C4H8S Thiophene, tetrahydro- 12 A 888 1422 534 0.625
C4H8S Thiophene, tetrahydro- 13 A 829 1306 477 0.635
C4H8S Thiophene, tetrahydro- 14 A 822 1292 470 0.636
C4H8S Thiophene, tetrahydro- 15 A 678 1258 580 0.539
C4H8S Thiophene, tetrahydro- 16 A 472 1240 768 0.381
C4H8S Thiophene, tetrahydro- 17 A 290 1183 893 0.245
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 150 -43 1.283
C4H9N Pyrrolidine 36 A" 65 41 -24 1.596
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
C5H8 Cyclopentene 18 torsion A' 254 171 -83 1.483
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 138 -35 1.255
N2H4 Hydrazine 12 B 966 432 -534 2.235
C5H12 Propane, 2,2-dimethyl- 12 T1 203 290 87 0.700
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 16 A" 984 772 -212 1.274
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.376
C3O2 Carbon suboxide 7 Πu 61 173 112 0.352
HCNO fulminic acid 5 torsion Π 224 393 169 0.571
C5H8 1,4-Pentadiene 16 A 137 278 141 0.493
C5H8 1,4-Pentadiene 17 torsion A 102 81 -21 1.262
C5H8 1,4-Pentadiene 17 torsion A 102 81 -21 1.262
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 169 -58 1.345
CH3ONO Methyl nitrite 15 torsion A" 186 275 89 0.676
CH3SSCH3 Disulfide, dimethyl 11 A 240 190 -50 1.260
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 78 -39 1.509
CH3SSCH3 Disulfide, dimethyl 23 B 274 212 -62 1.291
C2F2 difluoroacetylene 4 Πg 270 165 -105 1.640
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 133 -37 1.283
CaO Calcium monoxide 1 Σ 723 543 -179 1.330
LiOH lithium hydroxide 3 Π 257 483 226 0.531
NaOH sodium hydroxide 3 torsion Π 300 432 132 0.695
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
CH3OO methylperoxy radical 12 torsion A" 170 110 -60 1.545
C4H9N Cyclobutylamine 21 A' 174 135 -39 1.293
SF6 Sulfur Hexafluoride 1 A1g 774 551 -223 1.405
SF6 Sulfur Hexafluoride 4 T1u 616 375 -240 1.639
SF6 Sulfur Hexafluoride 5 T2g 525 319 -206 1.646
SF6 Sulfur Hexafluoride 6 T2u 347 218 -129 1.589
CH2OH Hydroxymethyl radical 9 torsion A 234 365 131 0.642
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.319
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 160 -104 1.651
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 106 -252 3.368
H2CCCCH2 Butatriene 16 B3g 330 191 -139 1.729
SiH2Cl2 dichlorosilane 4 A1 188 148 -40 1.269
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.268
HNC hydrogen isocyanide 3 Π 477 682 205 0.699
SeO2 Selenium dioxide 2 A1 373 287 -86 1.299
SO2 Sulfur dioxide 1 A1 1151 866 -286 1.330
SO2 Sulfur dioxide 2 A1 518 365 -153 1.420
SO2 Sulfur dioxide 3 B2 1362 943 -419 1.444
SO3 Sulfur trioxide 1 A1' 1065 725 -340 1.469
SO3 Sulfur trioxide 2 A2" 498 261 -237 1.909
SO3 Sulfur trioxide 3 E' 1391 920 -471 1.511
SO3 Sulfur trioxide 4 E' 530 311 -219 1.705
AlCl3 Aluminum trichloride 4 E' 150 119 -31 1.257
C2Cl2 dichloroacetylene 4 Πg 333 246 -87 1.352
ClFO3 Perchloryl fluoride 1 A1 1061 648 -413 1.638
ClFO3 Perchloryl fluoride 2 A1 715 493 -222 1.451
ClFO3 Perchloryl fluoride 3 A1 549 262 -287 2.092
ClFO3 Perchloryl fluoride 4 E 1315 731 -584 1.799
ClFO3 Perchloryl fluoride 5 E 589 286 -303 2.058
ClFO3 Perchloryl fluoride 6 E 405 190 -215 2.135
PF5 Phosphorus pentafluoride 1 A1' 816 602 -214 1.355
PF5 Phosphorus pentafluoride 4 A2" 575 410 -165 1.401
PF5 Phosphorus pentafluoride 6 E' 533 375 -158 1.420
PF5 Phosphorus pentafluoride 7 torsion E' 174 107 -67 1.627
PF5 Phosphorus pentafluoride 8 E" 520 357 -163 1.455
NH3 Ammonia 2 torsion A1 950 284 -666 3.349
H2SO4 Sulfuric acid 3 A 1136 805 -330 1.410
H2SO4 Sulfuric acid 4 A 831 582 -250 1.429
H2SO4 Sulfuric acid 5 A 548 320 -228 1.713
H2SO4 Sulfuric acid 6 A 422 285 -137 1.479
H2SO4 Sulfuric acid 7 A 379 228 -150 1.660
H2SO4 Sulfuric acid 8 A 224 173 -51 1.293
H2SO4 Sulfuric acid 10 B 1452 1106 -346 1.313
H2SO4 Sulfuric acid 11 B 1157 890 -267 1.300
H2SO4 Sulfuric acid 12 B 882 629 -253 1.403
H2SO4 Sulfuric acid 13 B 558 316 -242 1.763
H2SO4 Sulfuric acid 14 B 506 294 -212 1.721
H2SO4 Sulfuric acid 15 torsion B 288 175 -112 1.639
H2SO4 Sulfuric acid 15 torsion B 288 175 -112 1.639
SOCl2 thionyl chloride 1 A' 1251 934 -317 1.340
SOCl2 thionyl chloride 2 A' 492 378 -114 1.301
SOCl2 thionyl chloride 3 A' 344 249 -95 1.381
SOCl2 thionyl chloride 4 A' 194 124 -70 1.571
SOCl2 thionyl chloride 6 A" 284 210 -74 1.354
PCl3 Phosphorus trichloride 2 A1 252 190 -62 1.324
PCl3 Phosphorus trichloride 4 E 198 139 -59 1.430
H2O2 Hydrogen peroxide 4 torsion A 371 139 -232 2.663
PF3 Phosphorus trifluoride 1 A1 892 658 -234 1.357
PF3 Phosphorus trifluoride 2 A1 487 334 -153 1.458
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.397
SF4 Sulfur tetrafluoride 1 A1 892 680 -211 1.311
SF4 Sulfur tetrafluoride 3 A1 532 339 -193 1.567
SF4 Sulfur tetrafluoride 4 A1 228 103 -125 2.220
SF4 Sulfur tetrafluoride 5 A2 412 322 -90 1.281
SF4 Sulfur tetrafluoride 6 B1 865 681 -183 1.269
SF4 Sulfur tetrafluoride 7 B1 353 241 -112 1.463
SF4 Sulfur tetrafluoride 9 B2 475 356 -119 1.334
SiF4 Silicon tetrafluoride 1 A1 800 625 -175 1.281
SiF4 Silicon tetrafluoride 2 E 268 194 -74 1.379
SiF4 Silicon tetrafluoride 4 T2 389 298 -91 1.304
BrF3 Bromine trifluoride 3 A1 242 166 -76 1.462
BrF3 Bromine trifluoride 6 B2 350 257 -93 1.363
HSO3F Fluorosulfonic acid 2 A 1486 1094 -392 1.359
HSO3F Fluorosulfonic acid 3 A 1243 925 -318 1.344
HSO3F Fluorosulfonic acid 4 A 1150 826 -324 1.392
HSO3F Fluorosulfonic acid 5 A 896 626 -270 1.430
HSO3F Fluorosulfonic acid 6 A 823 589 -234 1.398
HSO3F Fluorosulfonic acid 7 A 562 319 -243 1.760
HSO3F Fluorosulfonic acid 8 A 551 306 -245 1.801
HSO3F Fluorosulfonic acid 9 A 518 301 -217 1.723
HSO3F Fluorosulfonic acid 10 A 409 267 -142 1.534
HSO3F Fluorosulfonic acid 11 A 390 223 -167 1.745
HSO3F Fluorosulfonic acid 12 A 266 164 -102 1.623
BrF5 bromine pentafluoride 1 A1 683 536 -147 1.275
BrF5 bromine pentafluoride 3 A1 369 253 -116 1.458
BrF5 bromine pentafluoride 4 B1 312 222 -90 1.405
BrF5 bromine pentafluoride 8 E 415 279 -136 1.488
BrF5 bromine pentafluoride 9 E 237 170 -67 1.391
ICl Iodine monochloride 1 Σ 381 -589 -971 -0.647
SO2Cl2 Sulfuryl chloride 1 A1 1205 812 -393 1.485
SO2Cl2 Sulfuryl chloride 2 A1 577 385 -192 1.498
SO2Cl2 Sulfuryl chloride 3 A1 408 255 -153 1.599
SO2Cl2 Sulfuryl chloride 4 A1 218 125 -93 1.741
SO2Cl2 Sulfuryl chloride 5 A2 282 171 -111 1.652
SO2Cl2 Sulfuryl chloride 6 B1 586 411 -175 1.427
SO2Cl2 Sulfuryl chloride 7 B1 388 238 -150 1.628
SO2Cl2 Sulfuryl chloride 8 B2 1434 929 -505 1.544
SO2Cl2 Sulfuryl chloride 9 B2 362 221 -141 1.637
N2O Nitrous oxide 3 Π 589 457 -132 1.290
ClSSCl Disulfur dichloride 3 A 202 152 -50 1.325
ClSSCl Disulfur dichloride 4 torsion A 95 75 -20 1.260
ClSSCl Disulfur dichloride 6 B 244 178 -66 1.372
SiHCl3 Trichlorosilane 3 A1 254 197 -57 1.288
SiHCl3 Trichlorosilane 6 E 176 137 -39 1.282
Cl3PO Phosphoryl chloride 1 A1 1322 987 -335 1.339
Cl3PO Phosphoryl chloride 2 A1 481 364 -117 1.322
Cl3PO Phosphoryl chloride 3 A1 266 185 -81 1.436
Cl3PO Phosphoryl chloride 4 E 590 458 -132 1.289
Cl3PO Phosphoryl chloride 5 E 333 233 -100 1.429
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.429
SiCl4 Silane, tetrachloro- 1 A1 424 332 -92 1.276
SiCl4 Silane, tetrachloro- 2 E 150 113 -37 1.324
SiCl4 Silane, tetrachloro- 4 T2 221 171 -50 1.295
PCl5 Phosphorus pentachloride 1 A1' 394 304 -90 1.295
PCl5 Phosphorus pentachloride 4 A2" 299 227 -72 1.318
PCl5 Phosphorus pentachloride 5 E' 592 457 -135 1.297
PCl5 Phosphorus pentachloride 6 E' 273 198 -75 1.378
PCl5 Phosphorus pentachloride 7 E' 100 62 -38 1.603
PCl5 Phosphorus pentachloride 8 E" 282 191 -91 1.477
OClO Chlorine dioxide 1 A1 946 691 -255 1.368
OClO Chlorine dioxide 2 A1 448 268 -180 1.672
OClO Chlorine dioxide 3 B2 1110 711 -399 1.561
NO Nitric oxide 1 Σ 1876 929 -947 2.019
S8 Octasulfur 2 A1 218 171 -47 1.273
S8 Octasulfur 4 B2 243 193 -50 1.257
S8 Octasulfur 11 E3 248 195 -53 1.273
N2O3 Dinitrogen trioxide 9 torsion A" 63 125 62 0.503
SCl2 Sulfur dichloride 2 A1 208 151 -57 1.374
C3 carbon trimer 3 Πu 63 317 253 0.200
MgOH magnesium hydroxide 3 torsion Π 188 375 187 0.501
LiO lithium oxide 1 Σ 799 -2506 -3305 -0.319
C4 Carbon tetramer 4 Πg 323 518 195 0.623
S3 Sulfur trimer 2 A1 281 487 206 0.577
H2S2 Disulfane 4 torsion A 417 331 -87 1.263
F3PO Phosphoryl fluoride 1 A1 1417 1048 -369 1.352
F3PO Phosphoryl fluoride 2 A1 873 632 -241 1.381
F3PO Phosphoryl fluoride 3 A1 472 328 -144 1.439
F3PO Phosphoryl fluoride 4 E 991 747 -244 1.327
F3PO Phosphoryl fluoride 5 E 482 306 -176 1.575
F3PO Phosphoryl fluoride 6 E 336 217 -119 1.550
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.323
BeS beryllium sulfide 1 Σ 986 3580 2595 0.275
B2O2 Diboron dioxide 5 Πu 213 42 -171 5.073
SF2 sulfur difluoride 2 A1 355 248 -107 1.432
AlF2Cl Aluminum chloride difluoride 6 B2 200 155 -45 1.294
IF Iodine monofluoride 1 Σ 604 -1471 -2075 -0.411
ClOO chloroperoxy radical 2 A' 414 175 -238 2.360
ClOO chloroperoxy radical 3 A' 201 80 -122 2.532
SSO Disulfur monoxide 1 A' 1166 872 -294 1.337
SSO Disulfur monoxide 2 A' 679 537 -142 1.265
SSO Disulfur monoxide 3 A' 380 278 -102 1.365
ONNO NO dimer 2 A1 239 388 149 0.617
ONNO NO dimer 3 A1 135 274 140 0.490
ONNO NO dimer 4 torsion A2 117 177 60 0.660
ONNO NO dimer 6 B2 429 659 230 0.651