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 mPW1PW91/6-31G
Calculated values were scaled by 0.9466.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.646
C4H10O Ethoxy ethane 12 A1 240 179 -61 1.338
C4H10O Ethoxy ethane 20 A2 137 94 -43 1.465
C4H10O Ethoxy ethane 28 B1 126 96 -30 1.317
CH3CONH2 Acetamide 20 A 259 408 149 0.635
CH3OH Methyl alcohol 12 torsion A" 200 326 126 0.613
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 768 -238 1.310
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 283 -99 1.348
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.328
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 219 -114 1.520
C2H6O2S Dimethyl sulfone 6 A1 1013 786 -227 1.288
C2H6O2S Dimethyl sulfone 8 A1 496 336 -160 1.474
C2H6O2S Dimethyl sulfone 9 A1 294 211 -83 1.393
C2H6O2S Dimethyl sulfone 13 A2 326 199 -127 1.642
C2H6O2S Dimethyl sulfone 19 B1 396 263 -133 1.506
C2H6O2S Dimethyl sulfone 20 B1 262 162 -100 1.621
C2H6O2S Dimethyl sulfone 27 B2 465 300 -165 1.549
C2H4+ Ethylene cation 4 torsion Au 84 -452 -536 -0.186
CH3NH2 methyl amine 9 A' 780 531 -249 1.468
CH3CH2NH2 Ethylamine 13 A' 773 567 -206 1.364
CHONH2 formamide 12 torsion A" 289 526 237 0.549
HNCO Isocyanic acid 4 A' 777 542 -235 1.434
CH3SCH3+ dimethyl sulfide cation 15 B1 172 87 -85 1.981
CH3COCl Acetyl Chloride 15 torsion A" 166 129 -37 1.285
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.393
CH3COOCH3 methyl acetate 26 torsion A" 136 91 -45 1.502
CH3COOCH3 methyl acetate 27 torsion A" 110 50 -60 2.185
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.493
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.404
CH3CH2CH2CH3 Butane 36 Bu 271 2984 2713 0.091
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.862
CH2ClCHO chloroacetaldehyde 15 torsion A 27 49 22 0.550
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.395
CH3OCHO methyl formate 18 torsion A" 130 83 -47 1.558
C3F6 hexafluoropropene 21 A" 60 11 -49 5.598
C4H9N Pyrrolidine 36 A" 65 38 -27 1.693
C5H8 Cyclopentene 18 torsion A' 254 120 -134 2.114
KCN Potassium cyanide 3 A' 139 103 -36 1.351
C2H2N2O Furazan 15 B2 888 669 -219 1.327
C2H4O3 trioxolane124 21 B 193 151 -42 1.276
N2H4 Hydrazine 12 B 966 505 -461 1.914
C4H6O2 2,3-Butanedione 21 torsion Bg 240 90 -150 2.657
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 982 -409 1.416
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.684
C2H3NO3 Oxamic acid 3 A' 2600 3448 848 0.754
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.029
C3H6O Oxetane 23 B2 1228 957 -271 1.284
C3O2 Carbon suboxide 7 Πu 61 136 75 0.447
HCNO fulminic acid 5 torsion Π 224 378 154 0.592
CH3OC2H5 Ethane, methoxy- 29 A" 248 191 -57 1.296
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 710 -2369 4.338
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
P(CH3)3 trimethylphosphine 22 E 259 180 -79 1.438
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 177 -50 1.279
CH3ONO Methyl nitrite 15 torsion A" 186 145 -41 1.283
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 78 -39 1.505
C6H6 Benzvalene 10 A1 996 756 -240 1.317
C2F2 difluoroacetylene 4 Πg 270 198 -72 1.362
H2CS- thioformaldehyde anion 4 B1 450 214 -236 2.098
C4H6O Cyclobutanone 13 A2 909 648 -261 1.403
CaO Calcium monoxide 1 Σ 723 533 -189 1.354
GeO2 Germanium dioxide 3 Πu 196 130 -65 1.500
LiOH lithium hydroxide 3 Π 257 414 157 0.620
SiF2 Silicon difluoride 2 A1 278 217 -61 1.282
SiF2+ Silicon difluoride cation 2 A1 350 233 -117 1.502
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.683
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.275
CFCl2 dichlorofluoromethyl radical 2 A' 747 536 -211 1.394
FCO+ Carbonyl fluoride cation 3 Π 650 486 -164 1.337
CH3OO methylperoxy radical 12 torsion A" 170 115 -55 1.476
SF6 Sulfur Hexafluoride 1 A1g 774 594 -180 1.303
SF6 Sulfur Hexafluoride 4 T1u 616 383 -232 1.606
SF6 Sulfur Hexafluoride 5 T2g 525 321 -204 1.638
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.640
CH2OH Hydroxymethyl radical 9 torsion A 234 366 132 0.639
ClCO carbonyl monochloride 3 A' 335 253 -82 1.325
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 144 -120 1.831
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.650
HCCN cyanomethylene 5 Π 129 -127 -255 -1.019
SO2F2 Sulfuryl fluoride 1 A1 1269 892 -377 1.422
SO2F2 Sulfuryl fluoride 2 A1 848 653 -195 1.299
SO2F2 Sulfuryl fluoride 3 A1 544 343 -201 1.587
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.726
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.742
SO2F2 Sulfuryl fluoride 7 B1 539 315 -224 1.710
SO2F2 Sulfuryl fluoride 8 B2 1502 1010 -492 1.487
SO2F2 Sulfuryl fluoride 9 B2 553 334 -219 1.656
HNCS Isothiocyanic acid 4 A' 615 416 -199 1.478
HNCS Isothiocyanic acid 5 A' 469 226 -244 2.080
HNCS Isothiocyanic acid 6 A" 539 417 -122 1.292
CH3SO2NH2 methanesulfonamide 10 A' 778 610 -168 1.275
CH3SO2NH2 methanesulfonamide 11 A' 689 514 -175 1.341
CH3SO2NH2 methanesulfonamide 12 A' 533 347 -186 1.536
CH3SO2NH2 methanesulfonamide 13 A' 493 315 -178 1.565
CH3SO2NH2 methanesulfonamide 14 A' 318 218 -100 1.456
CH3SO2NH2 methanesulfonamide 21 A" 429 288 -141 1.492
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.684
CH2Cl chloromethyl radical 4 B1 402 190 -212 2.116
SO2 Sulfur dioxide 1 A1 1151 885 -266 1.301
SO2 Sulfur dioxide 2 A1 518 379 -139 1.366
SO2 Sulfur dioxide 3 B2 1362 988 -374 1.378
SO3 Sulfur trioxide 1 A1' 1065 758 -307 1.406
SO3 Sulfur trioxide 2 A2" 498 280 -218 1.777
SO3 Sulfur trioxide 3 E' 1391 969 -422 1.435
SO3 Sulfur trioxide 4 E' 530 337 -193 1.574
HClO4 perchloric acid 3 A' 1180 747 -433 1.579
HClO4 perchloric acid 4 A' 1038 639 -399 1.623
HClO4 perchloric acid 5 A' 711 487 -224 1.461
HClO4 perchloric acid 6 A' 569 297 -272 1.917
HClO4 perchloric acid 7 A' 548 285 -263 1.926
HClO4 perchloric acid 8 A' 405 198 -207 2.045
HClO4 perchloric acid 9 A" 1242 745 -497 1.667
HClO4 perchloric acid 10 A" 576 300 -276 1.920
HClO4 perchloric acid 11 A" 408 209 -199 1.954
HClO4 perchloric acid 12 A" 191 -90 -281 -2.120
ClFO3 Perchloryl fluoride 1 A1 1061 662 -399 1.602
ClFO3 Perchloryl fluoride 2 A1 715 524 -191 1.365
ClFO3 Perchloryl fluoride 3 A1 549 286 -263 1.920
ClFO3 Perchloryl fluoride 4 E 1315 765 -550 1.718
ClFO3 Perchloryl fluoride 5 E 589 301 -288 1.958
ClFO3 Perchloryl fluoride 6 E 405 195 -210 2.074
SiO2 silicon dioxide 3 Πu 273 178 -95 1.535
BF3+ boron trifluoride cation 5 B2 1791 485 -1306 3.694
PF5 Phosphorus pentafluoride 4 A2" 575 415 -160 1.386
PF5 Phosphorus pentafluoride 6 E' 533 383 -150 1.393
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.461
NH3 Ammonia 2 torsion A1 950 385 -565 2.468
H2SO4 Sulfuric acid 3 A 1136 848 -288 1.340
H2SO4 Sulfuric acid 4 A 831 614 -217 1.354
H2SO4 Sulfuric acid 5 A 548 350 -198 1.567
H2SO4 Sulfuric acid 6 A 422 278 -144 1.519
H2SO4 Sulfuric acid 7 A 379 216 -162 1.750
H2SO4 Sulfuric acid 8 A 224 144 -80 1.553
H2SO4 Sulfuric acid 12 B 882 677 -205 1.303
H2SO4 Sulfuric acid 13 B 558 331 -227 1.686
H2SO4 Sulfuric acid 14 B 506 312 -194 1.622
H2SO4 Sulfuric acid 15 torsion B 288 181 -107 1.592
H2SO4 Sulfuric acid 15 torsion B 288 181 -107 1.592
SOCl2 thionyl chloride 1 A' 1251 955 -296 1.310
SOCl2 thionyl chloride 2 A' 492 374 -118 1.314
SOCl2 thionyl chloride 3 A' 344 246 -98 1.397
SOCl2 thionyl chloride 4 A' 194 124 -70 1.566
SOCl2 thionyl chloride 6 A" 284 208 -76 1.364
PCl3 Phosphorus trichloride 2 A1 252 196 -56 1.283
PCl3 Phosphorus trichloride 4 E 198 142 -56 1.392
H2O2 Hydrogen peroxide 4 torsion A 371 48 -323 7.683
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.466
F2SO Thionyl Fluoride 1 A' 1335 998 -337 1.337
F2SO Thionyl Fluoride 3 A' 530 359 -171 1.477
F2SO Thionyl Fluoride 4 A' 378 226 -151 1.668
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.488
FOOF Perfluoroperoxide 1 A 1210 898 -312 1.348
PF3 Phosphorus trifluoride 2 A1 487 351 -136 1.386
PF3 Phosphorus trifluoride 4 E 344 247 -97 1.391
SF4 Sulfur tetrafluoride 3 A1 532 374 -158 1.423
SF4 Sulfur tetrafluoride 4 A1 228 91 -137 2.509
SF4 Sulfur tetrafluoride 7 B1 353 277 -76 1.274
SiF4 Silicon tetrafluoride 2 E 268 203 -65 1.320
SeF6 Selenium hexafluoride 4 T1u 437 328 -109 1.330
SeF6 Selenium hexafluoride 5 T2g 405 298 -107 1.360
SeF6 Selenium hexafluoride 6 T2u 264 190 -74 1.388
BeBr2 Beryllium bromide 3 Πu 207 328 121 0.632
HSO3F Fluorosulfonic acid 2 A 1486 1127 -359 1.318
HSO3F Fluorosulfonic acid 3 A 1243 970 -273 1.281
HSO3F Fluorosulfonic acid 4 A 1150 869 -281 1.324
HSO3F Fluorosulfonic acid 5 A 896 689 -207 1.300
HSO3F Fluorosulfonic acid 6 A 823 631 -192 1.304
HSO3F Fluorosulfonic acid 7 A 562 345 -217 1.628
HSO3F Fluorosulfonic acid 8 A 551 326 -225 1.692
HSO3F Fluorosulfonic acid 9 A 518 323 -195 1.603
HSO3F Fluorosulfonic acid 10 A 409 264 -145 1.550
HSO3F Fluorosulfonic acid 11 A 390 223 -167 1.748
HSO3F Fluorosulfonic acid 12 A 266 151 -115 1.760
BrF5 bromine pentafluoride 3 A1 369 280 -89 1.319
BrF5 bromine pentafluoride 4 B1 312 226 -86 1.383
BrF5 bromine pentafluoride 8 E 415 310 -105 1.338
BrF5 bromine pentafluoride 9 E 237 162 -75 1.461
ClF3 Chlorine trifluoride 3 A1 328 216 -112 1.519
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.423
ClF3 Chlorine trifluoride 6 B2 442 298 -144 1.485
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.436
SO2Cl2 Sulfuryl chloride 2 A1 577 398 -179 1.448
SO2Cl2 Sulfuryl chloride 3 A1 408 262 -146 1.556
SO2Cl2 Sulfuryl chloride 4 A1 218 126 -92 1.726
SO2Cl2 Sulfuryl chloride 5 A2 282 169 -113 1.669
SO2Cl2 Sulfuryl chloride 6 B1 586 409 -177 1.434
SO2Cl2 Sulfuryl chloride 7 B1 388 239 -149 1.625
SO2Cl2 Sulfuryl chloride 8 B2 1434 982 -452 1.460
SO2Cl2 Sulfuryl chloride 9 B2 362 223 -139 1.625
N2O Nitrous oxide 3 Π 589 443 -146 1.329
ClSSCl Disulfur dichloride 3 A 202 155 -47 1.302
ClSSCl Disulfur dichloride 4 torsion A 95 75 -20 1.270
ClSSCl Disulfur dichloride 6 B 244 182 -62 1.340
Cl3PO Phosphoryl chloride 1 A1 1322 1016 -306 1.301
Cl3PO Phosphoryl chloride 2 A1 481 368 -113 1.308
Cl3PO Phosphoryl chloride 3 A1 266 196 -70 1.358
Cl3PO Phosphoryl chloride 4 E 590 458 -132 1.288
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.382
Cl3PO Phosphoryl chloride 6 E 187 135 -52 1.382
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.278
PCl5 Phosphorus pentachloride 1 A1' 394 305 -89 1.291
PCl5 Phosphorus pentachloride 4 A2" 299 229 -70 1.305
PCl5 Phosphorus pentachloride 5 E' 592 460 -132 1.287
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.364
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.562
PCl5 Phosphorus pentachloride 8 E" 282 195 -87 1.448
OClO- Chlorine dioxide anion 1 A1 790 561 -229 1.408
OClO- Chlorine dioxide anion 2 A1 418 248 -170 1.689
OClO- Chlorine dioxide anion 3 B2 823 618 -205 1.333
OClO Chlorine dioxide 1 A1 946 683 -262 1.384
OClO Chlorine dioxide 2 A1 448 286 -162 1.568
OClO Chlorine dioxide 3 B2 1110 722 -388 1.537
NO2+ Nitrogen dioxide cation 3 Πu 639 463 -176 1.379
BCl3+ Boron Trichloride cation 3 E' 1104 724 -380 1.524
S8 Octasulfur 2 A1 218 170 -48 1.281
S8 Octasulfur 8 E2 152 118 -34 1.287
S8 Octasulfur 11 E3 248 194 -54 1.280
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.451
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.354
SF5 Sulfur pentafluoride 3 A1 554 290 -263 1.907
SF5 Sulfur pentafluoride 8 E 525 302 -223 1.740
SF5 Sulfur pentafluoride 9 E 387 195 -193 1.991
C3O Tricarbon monoxide 5 Π 109 193 84 0.565
SiC2 Silicon dicarbide 3 B2 196 -230 -427 -0.852
C3 carbon trimer 3 Πu 63 197 133 0.323
MgOH magnesium hydroxide 3 torsion Π 188 346 158 0.543
S3- Sulfur trimer anion 3 B2 594 465 -129 1.277
S3 Sulfur trimer 2 A1 281 480 199 0.585
TiO2 Titanium dioxide 1 A1 959 330 -629 2.908
SeF4 Selenium tetrafluoride 4 A1 156 88 -68 1.778
SiHF3 trifluorosilane 6 E 306 239 -67 1.281
F3PO Phosphoryl fluoride 1 A1 1417 1109 -308 1.278
F3PO Phosphoryl fluoride 2 A1 873 688 -185 1.268
F3PO Phosphoryl fluoride 3 A1 472 345 -127 1.370
F3PO Phosphoryl fluoride 5 E 482 327 -155 1.476
F3PO Phosphoryl fluoride 6 E 336 226 -110 1.484
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.311
FSSF Difluorodisulfane 2 A 615 445 -170 1.383
FSSF Difluorodisulfane 3 A 301 198 -103 1.522
FSSF Difluorodisulfane 4 torsion A 183 138 -45 1.328
FSSF Difluorodisulfane 6 B 320 229 -91 1.397
KrF2 Krypton difluoride 3 Πu 235 177 -58 1.325
SiH2D2 silane-d2 6 B1 2183 1513 -670 1.443
SiH2D2 silane-d2 8 B2 1601 2094 493 0.764
SiH2D2 silane-d2 9 B2 862 663 -199 1.300
SF5Cl sulfur chloropentafluoride 3 A1 603 419 -184 1.439
SF5Cl sulfur chloropentafluoride 4 A1 404 288 -116 1.401
SF5Cl sulfur chloropentafluoride 5 B1 504 306 -198 1.645
SF5Cl sulfur chloropentafluoride 9 E 592 361 -231 1.641
SF5Cl sulfur chloropentafluoride 10 E 441 270 -171 1.632
SF5Cl sulfur chloropentafluoride 11 E 273 165 -108 1.651
SF2 sulfur difluoride 2 A1 355 253 -102 1.402
H3PO Phosphine oxide 3 A1 1144 892 -252 1.282
HSSSH trisulfane 5 A' 240 161 -79 1.486
PF2 Phosphorus difluoride 2 A1 366 268 -98 1.366
HOClO Chlorous acid 3 A 978 721 -257 1.356
H3O+ hydronium cation 2 A1 954 610 -345 1.566
ZnH2 Zinc hydride 3 Πu 633 486 -146 1.300
ClONO2 Chlorine nitrate 7 A' 273 213 -61 1.286
SiF3 Silicon trifluoride radical 4 E 290 221 -69 1.314
ClOO chloroperoxy radical 2 A' 414 219 -195 1.891
ClOO chloroperoxy radical 3 A' 201 102 -99 1.966
AsCl Arsenic monochloride 1 Σ 439 345 -94 1.272
B4H10 Tetraborane(10) 11 A1 785 564 -221 1.392
B4H10 Tetraborane(10) 12 A1 559 210 -349 2.657
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.642
B4H10 Tetraborane(10) 36 B2 236 364 128 0.648
B5H9 pentaborane9 13 B1 240 613 373 0.391
B5H9 pentaborane9 16 B2 1036 770 -266 1.346
B5H9 pentaborane9 18 B2 600 451 -149 1.331
B5H9 pentaborane9 22 E 1409 1049 -360 1.343
CaS Calcium sulfide 1 Σ 459 336 -122 1.364
SSO Disulfur monoxide 1 A' 1166 895 -271 1.303
SSO Disulfur monoxide 2 A' 679 530 -149 1.281
SSO Disulfur monoxide 3 A' 380 283 -97 1.343
OBrO Bromine dioxide radical 3 B2 849 642 -206 1.322
OPCl Phosphorus oxychloride 3 A' 492 240 -252 2.050
H3AlO3 Aluminum hydroxide 8 E' 655 394 -261 1.661
S2N2 Disulfur dinitride 4 B2u 790 545 -245 1.449
S2N2 Disulfur dinitride 6 B3u 474 312 -162 1.520
H2POH Phosphinous acid 9 A" 375 239 -136 1.570
Mg2 Magnesium diatomic 1 Σg 48 75 27 0.639
ClOF3 Chlorine trifluoride oxide 1 A' 1222 798 -424 1.532
ClOF3 Chlorine trifluoride oxide 4 A' 482 300 -182 1.607
ClOF3 Chlorine trifluoride oxide 5 A' 319 199 -120 1.605
ClOF3 Chlorine trifluoride oxide 6 A' 224 124 -100 1.802
ClOF3 Chlorine trifluoride oxide 8 A" 499 307 -192 1.623
ClOF3 Chlorine trifluoride oxide 9 A" 412 259 -153 1.588
CHFCl Chlorofluoromethyl radical 6 A 540 358 -182 1.508
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.507
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2167 546 0.748
ClSO Sulfur chloride oxide 1 A' 1163 876 -287 1.328
C2H3NO Nitrosoethylene 11 A' 490 328 -162 1.494
SNO Nitrogen oxide sulfide 3 A' 792 465 -327 1.704
ONNO NO dimer 1 A1 1868 414 -1454 4.508
ONNO NO dimer 5 B2 1789 657 -1132 2.724
AlNC Aluminum isocyanide 3 Π 100 179 79 0.557
SFCl Sulfur chloride fluoride 3 A' 277 196 -81 1.410
ClONO chlorine nitrite 5 A' 270 181 -89 1.495
ZnCN Zinc monocyanide 3 Π 212 149 -63 1.421
NSO sulfinyl amidogen 1 A' 1202 817 -385 1.472
NSO sulfinyl amidogen 2 A' 1010 569 -441 1.776