return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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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/STO-3G
Calculated values were scaled by 0.8789.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.692
CH3COOH Acetic acid 11 A' 657 462 -195 1.422
CH3COOH Acetic acid 18 A" 93 57 -36 1.646
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 243 -90 1.370
C2H6O2S Dimethyl sulfone 6 A1 1013 734 -279 1.380
C2H6O2S Dimethyl sulfone 8 A1 496 263 -233 1.884
C2H6O2S Dimethyl sulfone 9 A1 294 202 -92 1.452
C2H6O2S Dimethyl sulfone 13 A2 326 183 -143 1.783
C2H6O2S Dimethyl sulfone 19 B1 396 252 -144 1.570
C2H6O2S Dimethyl sulfone 20 B1 262 97 -165 2.708
C2H6O2S Dimethyl sulfone 26 B2 771 527 -244 1.463
C2H6O2S Dimethyl sulfone 27 B2 465 253 -212 1.838
C2H4+ Ethylene cation 4 Au 84 -238 -322 -0.354
CHONH2 formamide 12 A" 289 -324 -613 -0.891
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.445
HNCO Isocyanic acid 6 A" 656 466 -190 1.407
CH3COCl Acetyl Chloride 15 A" 166 116 -50 1.432
CH3COOCH3 methyl acetate 26 A" 136 97 -39 1.397
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.522
C3F8 perfluoropropane 13 A2 276 149 -127 1.853
C3F8 perfluoropropane 19 B1 219 135 -84 1.626
C3F8 perfluoropropane 27 B2 276 184 -92 1.500
C6H5NO2 Nitrobenzene 36 B2 265 163 -102 1.630
CF2CCl2 difluorodichloroethylene 12 B2 192 136 -56 1.413
C3F8 perfluoropropane 8 A1 318 233 -85 1.366
C3F8 perfluoropropane 9 A1 151 94 -57 1.606
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.403
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 84 -34 1.411
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.422
CH3OCHO methyl formate 18 A" 130 89 -41 1.459
C4H8S Thiophene, tetrahydro- 5 A 1464 2984 1520 0.491
C4H8S Thiophene, tetrahydro- 6 A 1441 2982 1541 0.483
C4H8S Thiophene, tetrahydro- 7 A 1321 2957 1636 0.447
C4H8S Thiophene, tetrahydro- 8 A 1276 2956 1680 0.432
C4H8S Thiophene, tetrahydro- 11 A 1023 1477 454 0.693
C4H8S Thiophene, tetrahydro- 12 A 888 1471 583 0.603
C4H8S Thiophene, tetrahydro- 13 A 829 1327 498 0.625
C4H8S Thiophene, tetrahydro- 14 A 822 1304 482 0.631
C4H8S Thiophene, tetrahydro- 15 A 678 1291 613 0.525
C4H8S Thiophene, tetrahydro- 16 A 472 1248 776 0.378
C4H8S Thiophene, tetrahydro- 17 A 290 1200 910 0.242
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 128 -65 1.510
C2F4 Tetrafluoroethylene 7 B2g 508 368 -140 1.380
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.404
CH3CH2CHO Propanal 24 A" 135 85 -50 1.594
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.436
CO2 Carbon dioxide 3 Πu 667 442 -225 1.509
C4H8 cyclobutane 6 A1 199 88 -111 2.249
C5H8 Cyclopentene 18 A' 254 48 -206 5.237
C2H2N4 sym-tetrazine 5 Au 335 239 -96 1.404
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 122 -103 1.840
C2H3N3 1H-1,2,4-Triazole 18 A" 640 419 -221 1.529
C4H6O2 2,3-Butanedione 16 Au 48 26 -22 1.837
C4H6O2 2,3-Butanedione 21 Bg 240 62 -178 3.888
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.421
C2H4O3 trioxolane124 21 B 193 90 -103 2.136
CF3CN Acetonitrile, trifluoro- 8 E 196 143 -53 1.368
NH2CN cyanamide 5 A' 408 585 177 0.698
CH3OC2H5 Ethane, methoxy- 29 A" 248 173 -75 1.436
CF2O Carbonic difluoride 4 B1 774 564 -210 1.373
C3O2 Carbon suboxide 7 Πu 61 116 55 0.526
HCNO fulminic acid 5 Π 224 -308 -532 -0.728
CH3COF Acetyl fluoride 15 A" 123 73 -50 1.683
C5H8 1,4-Pentadiene 16 A 137 264 127 0.519
C5H8 1,4-Pentadiene 17 A 102 67 -35 1.529
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 86 -42 1.496
CH3NO3 Methyl nitrate 16 A" 758 499 -259 1.520
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.035
CH3SSCH3 Disulfide, dimethyl 13 A 117 78 -39 1.504
C2F2 difluoroacetylene 4 Πg 270 109 -161 2.473
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 84 -54 1.635
GaAs Gallium arsenide 1 Σ 215 380 165 0.566
CaO Calcium monoxide 1 Σ 732 493 -239 1.486
LiOH lithium hydroxide 3 Π 257 651 394 0.394
ZnO zinc monoxide 1 Σ 720 1412 692 0.510
SiF2+ Silicon difluoride cation 2 A1 350 248 -102 1.410
H2CS- thioformaldehyde anion 4 B1 450 -332 -782 -1.354
GeO2 Germanium dioxide 2 Σu 1062 777 -285 1.366
GeO2 Germanium dioxide 3 Πu 196 107 -88 1.821
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 328 -128 1.390
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.440
Si2H6 disilane 4 A1u 131 89 -42 1.479
FCO+ Carbonyl fluoride cation 3 Π 650 387 -263 1.681
C4H9N Cyclobutylamine 21 A' 174 99 -75 1.763
CF3+ Trifluoromethyl cation 2 A2" 809 551 -258 1.468
SO2F2 Sulfuryl fluoride 5 A2 388 188 -200 2.068
SO2F2 Sulfuryl fluoride 7 B1 539 242 -297 2.228
SO2F2 Sulfuryl fluoride 8 B2 1502 943 -559 1.593
SO2F2 Sulfuryl fluoride 9 B2 553 273 -280 2.025
CH3OO methylperoxy radical 12 A" 170 111 -59 1.532
C2H Ethynyl radical 3 Π 372 542 171 0.685
CH3SO2NH2 methanesulfonamide 21 A" 429 245 -184 1.748
SF6 Sulfur Hexafluoride 6 T2u 347 203 -144 1.711
SF6 Sulfur Hexafluoride 5 T2g 525 291 -234 1.805
SF6 Sulfur Hexafluoride 4 T1u 616 350 -266 1.760
SF6 Sulfur Hexafluoride 1 A1g 774 566 -207 1.366
CH2OH Hydroxymethyl radical 9 A 234 475 241 0.492
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 139 -125 1.905
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 87 -271 4.120
SO2F2 Sulfuryl fluoride 1 A1 1269 830 -439 1.529
SO2F2 Sulfuryl fluoride 2 A1 848 608 -240 1.394
SO2F2 Sulfuryl fluoride 3 A1 544 257 -287 2.114
SO2F2 Sulfuryl fluoride 4 A1 385 187 -198 2.057
CH3SO2NH2 methanesulfonamide 10 A' 778 569 -209 1.367
CH3SO2NH2 methanesulfonamide 12 A' 533 263 -270 2.029
CH3SO2NH2 methanesulfonamide 13 A' 493 239 -254 2.066
CH3SO2NH2 methanesulfonamide 14 A' 318 191 -127 1.662
OH- hydroxide anion 1 Σ 3738 2522 -1216 1.482
SO2 Sulfur dioxide 2 A1 518 367 -151 1.410
SO2 Sulfur dioxide 3 B2 1362 954 -408 1.428
SO3 Sulfur trioxide 1 A1' 1065 708 -357 1.503
SO3 Sulfur trioxide 2 A2" 498 158 -340 3.153
SO3 Sulfur trioxide 3 E' 1391 913 -478 1.524
SO3 Sulfur trioxide 4 E' 530 252 -278 2.105
CuCl Copper monochloride 1 Σ 418 923 506 0.452
SiF4 Silicon tetrafluoride 4 T2 389 280 -109 1.388
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.420
SeF6 Selenium hexafluoride 6 T2u 264 172 -92 1.532
SeF6 Selenium hexafluoride 5 T2g 405 250 -155 1.617
SeF6 Selenium hexafluoride 4 T1u 437 277 -160 1.578
GaF3 Gallium trifluoride 4 E' 192 -289 -481 -0.664
GaF3 Gallium trifluoride 3 E' 745 369 -376 2.020
GaF3 Gallium trifluoride 2 A2" 202 111 -91 1.820
BrF3 Bromine trifluoride 4 B1 242 162 -80 1.491
HSO3F Fluorosulfonic acid 4 A 1150 816 -334 1.410
HSO3F Fluorosulfonic acid 5 A 896 640 -256 1.401
HSO3F Fluorosulfonic acid 6 A 823 593 -230 1.388
HSO3F Fluorosulfonic acid 7 A 562 261 -301 2.153
HSO3F Fluorosulfonic acid 8 A 551 258 -293 2.137
HSO3F Fluorosulfonic acid 9 A 518 246 -272 2.105
HSO3F Fluorosulfonic acid 10 A 409 231 -178 1.770
HSO3F Fluorosulfonic acid 11 A 390 178 -212 2.190
HSO3F Fluorosulfonic acid 12 A 266 163 -103 1.632
HN3 hydrogen azide 6 A" 607 424 -183 1.433
HN3 hydrogen azide 5 A' 534 374 -160 1.427
H2O2 Hydrogen peroxide 4 A 371 141 -230 2.629
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.809
SO2Cl2 Sulfuryl chloride 6 B1 586 407 -179 1.439
SO2Cl2 Sulfuryl chloride 7 B1 388 213 -175 1.818
SO2Cl2 Sulfuryl chloride 8 B2 1434 948 -486 1.512
SO2Cl2 Sulfuryl chloride 9 B2 362 212 -150 1.710
SOCl2 thionyl chloride 4 A' 194 124 -70 1.570
HNO3 Nitric acid 8 A" 762 501 -261 1.520
HNO3 Nitric acid 7 A' 579 385 -194 1.503
HNO3 Nitric acid 6 A' 647 472 -175 1.371
MgH2 magnesium dihydride 2 Σu 1572 2095 523 0.750
H2SO4 Sulfuric acid 14 B 506 248 -258 2.042
H2SO4 Sulfuric acid 13 B 558 260 -298 2.144
H2SO4 Sulfuric acid 12 B 882 624 -258 1.413
H2SO4 Sulfuric acid 8 A 224 142 -82 1.577
H2SO4 Sulfuric acid 7 A 379 173 -205 2.183
H2SO4 Sulfuric acid 6 A 422 236 -186 1.787
H2SO4 Sulfuric acid 5 A 548 265 -284 2.072
H2SO4 Sulfuric acid 4 A 831 584 -247 1.423
H2SO4 Sulfuric acid 3 A 1136 800 -335 1.419
NH3+ ammonia cation 2 A2" 903 638 -265 1.416
PF5 Phosphorus pentafluoride 8 E" 520 331 -189 1.571
PF5 Phosphorus pentafluoride 7 E' 174 83 -91 2.109
PF5 Phosphorus pentafluoride 6 E' 533 343 -190 1.553
PF5 Phosphorus pentafluoride 4 A2" 575 378 -197 1.522
OClO- Chlorine dioxide anion 1 A1 790 519 -271 1.523
OClO- Chlorine dioxide anion 2 A1 418 165 -253 2.535
OClO- Chlorine dioxide anion 3 B2 823 501 -322 1.643
NaH sodium hydride 1 Σ 1172 1795 623 0.653
SiO2 silicon dioxide 3 Πu 273 104 -169 2.624
ClFO3 Perchloryl fluoride 6 E 405 132 -273 3.058
ClFO3 Perchloryl fluoride 5 E 589 177 -412 3.333
ClFO3 Perchloryl fluoride 4 E 1315 608 -707 2.164
ClFO3 Perchloryl fluoride 3 A1 549 168 -381 3.266
ClFO3 Perchloryl fluoride 2 A1 715 427 -288 1.676
ClFO3 Perchloryl fluoride 1 A1 1061 535 -526 1.982
HClO4 perchloric acid 12 A" 191 -84 -275 -2.264
HClO4 perchloric acid 11 A" 408 137 -271 2.970
HClO4 perchloric acid 10 A" 576 178 -398 3.235
HClO4 perchloric acid 9 A" 1242 597 -645 2.081
HClO4 perchloric acid 8 A' 405 136 -269 2.986
HClO4 perchloric acid 7 A' 548 168 -380 3.271
HClO4 perchloric acid 6 A' 569 175 -394 3.258
HClO4 perchloric acid 5 A' 711 405 -306 1.756
HClO4 perchloric acid 4 A' 1038 526 -512 1.972
HClO4 perchloric acid 3 A' 1180 596 -584 1.981
HClO4 perchloric acid 2 A' 1307 908 -399 1.439
AsF5 Arsenic pentafluoride 6 E' 372 262 -110 1.417
AsF5 Arsenic pentafluoride 7 E' 123 61 -62 2.022
AsF5 Arsenic pentafluoride 8 E" 386 282 -104 1.367
FOOF Perfluoroperoxide 5 B 614 1117 503 0.550
FOOF Perfluoroperoxide 4 A 202 146 -56 1.380
FOOF Perfluoroperoxide 2 A 630 944 314 0.667
F2SO Thionyl Fluoride 6 A" 393 263 -129 1.491
F2SO Thionyl Fluoride 4 A' 378 238 -140 1.586
NaK Sodium Potassium 1 Σ 124 242 117 0.514
F2SO Thionyl Fluoride 3 A' 530 344 -187 1.544
F2SO Thionyl Fluoride 1 A' 1335 959 -376 1.392
FNO3 Fluorine nitrate 8 A" 709 467 -242 1.519
CaOH Calcium monohydroxide 3 Π 353 -223 -576 -1.586
ClF3 Chlorine trifluoride 4 B1 328 186 -142 1.761
ClF3 Chlorine trifluoride 6 B2 442 308 -134 1.434
SO2Cl2 Sulfuryl chloride 1 A1 1205 845 -360 1.426
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.452
SO2Cl2 Sulfuryl chloride 3 A1 408 241 -167 1.693
SO2Cl2 Sulfuryl chloride 4 A1 218 111 -107 1.964
NaO sodium monoxide 1 Σ 492 711 219 0.692
NH2OH hydroxylamine 9 A" 386 207 -179 1.861
ClNO2 Nitryl chloride 4 B1 652 465 -187 1.402
N2O Nitrous oxide 3 Π 596 393 -203 1.517
TiO2 Titanium dioxide 1 A1 959 304 -655 3.153
Cl3PO Phosphoryl chloride 3 A1 266 188 -78 1.412
Cl3PO Phosphoryl chloride 5 E 333 225 -108 1.479
Cl3PO Phosphoryl chloride 6 E 187 130 -57 1.444
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.706
PCl5 Phosphorus pentachloride 8 E" 282 200 -82 1.411
F3PO Phosphoryl fluoride 5 E 482 266 -216 1.813
F3PO Phosphoryl fluoride 6 E 336 199 -137 1.693
CuF Copper monofluoride 1 Σ 623 893 271 0.697
OClO Chlorine dioxide 1 A1 946 662 -283 1.428
OClO Chlorine dioxide 2 A1 448 221 -227 2.025
OClO Chlorine dioxide 3 B2 1110 641 -469 1.731
N2O4 Dinitrogen tetroxide 12 B3u 425 283 -142 1.500
N2O3 Dinitrogen trioxide 9 A" 63 114 51 0.555
SF5 Sulfur pentafluoride 3 A1 554 329 -225 1.684
SF5 Sulfur pentafluoride 8 E 525 320 -205 1.642
SF5 Sulfur pentafluoride 9 E 387 182 -206 2.131
C3O Tricarbon monoxide 5 Π 109 171 62 0.639
KrF2 Krypton difluoride 3 Πu 235 151 -84 1.556
Li2O dilithium oxide 3 Πu 112 172 61 0.647
TiH Titanium monohydride 1 Σ 1385 1795 409 0.772
C3 carbon trimer 3 Πu 63 153 90 0.413
CaF Calcium monofluoride 1 Σ 581 409 -173 1.422
C4 Carbon tetramer 4 Πg 323 201 -122 1.604
GaF Gallium monofluoride 1 Σ 622 1025 403 0.607
C2H4O4 Formic acid dimer 24 Bu 268 584 316 0.459
P2H4 H2PPH2 7 A 169 111 -58 1.523
GaCl3 Gallium trichloride 3 E' 464 328 -136 1.416
GaCl3 Gallium trichloride 4 E' 131 -30 -161 -4.425
H2S2 Disulfane 4 A 417 300 -117 1.390
F3PO Phosphoryl fluoride 3 A1 472 306 -166 1.541
N2O4 Dinitrogen tetroxide 6 B1u 755 552 -204 1.369
N2O4 Dinitrogen tetroxide 7 B2g 657 467 -190 1.408
N2O4 Dinitrogen tetroxide 9 B2u 265 86 -179 3.071
AlP Aluminum monophosphide 1 Σ 470 706 236 0.665
SF5Cl sulfur chloropentafluoride 3 A1 603 393 -209 1.532
SF5Cl sulfur chloropentafluoride 4 A1 404 285 -119 1.416
SF5Cl sulfur chloropentafluoride 5 B1 504 292 -212 1.725
SF5Cl sulfur chloropentafluoride 9 E 592 336 -256 1.760
SF5Cl sulfur chloropentafluoride 10 E 441 258 -183 1.707
SF5Cl sulfur chloropentafluoride 11 E 273 158 -115 1.723
F3- trifluoride anion 2 Σu 550 812 262 0.678
H2POH Phosphinous acid 9 A" 375 148 -227 2.539
C2H4O4 Formic acid dimer 2 Ag 2949 1978 -971 1.491
H3+ hydrogen trimer cation 2 E' 2521 1787 -735 1.411
C2H4O4 Formic acid dimer 9 Ag 137 220 83 0.623
Al2 Aluminum diatomic 1 Σg 286 458 172 0.624
ClONO2 Chlorine nitrate 7 A' 273 197 -77 1.389
ClONO2 Chlorine nitrate 8 A" 711 475 -236 1.496
ClONO2 Chlorine nitrate 9 A" 124 89 -35 1.392
BrONO2 Bromine nitrate 8 A" 728 477 -251 1.528
INO Nitrosyl iodide 2 A' 216 529 313 0.408
INO Nitrosyl iodide 3 A' 470 291 -179 1.613
ONONO Nitrosyl nitrite 9 B2 380 581 201 0.654
AlH4- Aluminum tetrahydride anion 3 T2 1628 2046 418 0.796
OBrO OBrO 2 A1 312 206 -106 1.514
OBrO OBrO 3 B2 849 588 -261 1.444
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.663
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.760
S2N2 Disulfur dinitride 6 B3u 474 296 -178 1.602
H2OH2O water dimer 6 A' 311 557 246 0.558
H2OH2O water dimer 7 A' 143 349 206 0.410
H2OH2O water dimer 8 A' 103 296 193 0.347
H2OH2O water dimer 10 A" 523 835 312 0.627
H2OH2O water dimer 11 A" 108 340 232 0.317
Na2 Sodium diatomic 1 Σg 159 431 271 0.370
Mg2 Magnesium diatomic 1 Σg 51 135 83 0.380
ClOF3 Chlorine trifluoride oxide 1 A' 1222 653 -569 1.872
ClOF3 Chlorine trifluoride oxide 2 A' 694 484 -210 1.434
ClOF3 Chlorine trifluoride oxide 4 A' 482 237 -245 2.034
ClOF3 Chlorine trifluoride oxide 5 A' 319 206 -113 1.546
ClOF3 Chlorine trifluoride oxide 6 A' 224 76 -148 2.940
ClOF3 Chlorine trifluoride oxide 8 A" 499 257 -242 1.944
ClOF3 Chlorine trifluoride oxide 9 A" 412 244 -168 1.690
H2COO dioxymethyl 8 A" 848 598 -250 1.419
ClONO chlorine nitrite 4 A' 406 610 204 0.665
HSO3 HOSO2 3 A 1296 901 -395 1.438
HSO3 HOSO2 4 A 1097 644 -453 1.704
HSO3 HOSO2 5 A 759 528 -231 1.437
HSO3 HOSO2 6 A 538 381 -157 1.411
ZnCH2 Zinc methylene 3 A1 514 771 257 0.666
ZnCH2 Zinc methylene 4 B1 525 237 -288 2.212
ZnCH2 Zinc methylene 6 B2 544 800 256 0.680
ClOO chloroperoxy radical 3 A' 201 320 119 0.629
ZnCN Zinc monocyanide 3 Π 212 374 162 0.566