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 BLYP/TZVP
Calculated values were scaled by 0.9975.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 309 109 0.647
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 553 -119 1.214
C2H6O2S Dimethyl sulfone 7 A1 703 580 -123 1.213
C2H6O2S Dimethyl sulfone 9 A1 294 243 -51 1.208
C2H6O2S Dimethyl sulfone 13 A2 326 266 -60 1.224
C2H6O2S Dimethyl sulfone 19 B1 396 325 -71 1.218
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.347
CH3SCH3+ dimethyl sulfide cation 15 B1 172 102 -70 1.683
C2Br4 tetrabromoethene 4 Au 66 51 -15 1.293
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.265
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 72 -19 1.261
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.497
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.423
CH3CH2CH2CH3 Butane 30 Bu 1461 2945 1484 0.496
CH3CH2CH2CH3 Butane 36 Bu 271 3005 2734 0.090
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.665
C3F6 hexafluoropropene 21 A" 60 32 -28 1.871
C2H2N2O Furazan 15 B2 888 659 -229 1.348
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 952 -439 1.461
Cl2CS Thiophosgene 5 B2 816 668 -148 1.222
C3H6O Oxetane 18 B1 90 71 -18 1.259
C3H6O Oxetane 23 B2 1228 948 -280 1.295
HCNO fulminic acid 5 torsion Π 224 -158 -382 -1.422
C6H4F2 1,4-difluorobenzene 16 B2g 692 546 -146 1.268
CH3OC2H5 Ethane, methoxy- 29 A" 248 206 -42 1.206
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 656 -2422 4.691
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.305
C6H6 Benzvalene 10 A1 996 736 -260 1.352
H2CS- thioformaldehyde anion 4 B1 450 143 -307 3.137
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 278 -59 1.213
CaO Calcium monoxide 1 Σ 723 549 -174 1.317
SiF2 Silicon difluoride 2 A1 278 230 -49 1.211
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.377
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
CFCl2 dichlorofluoromethyl radical 2 A' 747 556 -191 1.343
C2H Ethynyl radical 3 torsion Π 372 -737 -1109 -0.504
SF6 Sulfur Hexafluoride 1 A1g 774 615 -158 1.258
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.566
HCCN cyanomethylene 5 Π 129 -230 -359 -0.561
SO2F2 Sulfuryl fluoride 2 A1 848 686 -162 1.236
SO2F2 Sulfuryl fluoride 3 A1 544 448 -96 1.214
SO2F2 Sulfuryl fluoride 4 A1 385 309 -76 1.245
SO2F2 Sulfuryl fluoride 5 A2 388 316 -72 1.227
SO2F2 Sulfuryl fluoride 6 B1 885 717 -168 1.234
SO2F2 Sulfuryl fluoride 7 B1 539 440 -99 1.225
SO2F2 Sulfuryl fluoride 9 B2 553 452 -101 1.224
CH3SO2NH2 methanesulfonamide 12 A' 533 439 -94 1.215
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
CBr2 dibromomethylene 3 B2 660 542 -118 1.218
CH2Cl chloromethyl radical 4 B1 402 177 -225 2.268
HClO4 perchloric acid 4 A' 1038 840 -198 1.236
HClO4 perchloric acid 5 A' 711 570 -141 1.248
HClO4 perchloric acid 6 A' 569 451 -118 1.262
HClO4 perchloric acid 7 A' 548 409 -139 1.340
HClO4 perchloric acid 8 A' 405 312 -93 1.298
HClO4 perchloric acid 9 A" 1242 1015 -227 1.223
HClO4 perchloric acid 10 A" 576 453 -123 1.272
HClO4 perchloric acid 11 A" 408 321 -87 1.271
BF3+ boron trifluoride cation 5 B2 1791 1120 -671 1.600
PF5 Phosphorus pentafluoride 7 torsion E' 174 143 -31 1.218
N2 Nitrogen diatomic 1 Σg 1733 1437 -297 1.207
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.257
F2SO Thionyl Fluoride 3 A' 530 429 -102 1.237
F2SO Thionyl Fluoride 4 A' 378 285 -92 1.324
F2SO Thionyl Fluoride 5 A" 747 610 -137 1.225
NF3 Nitrogen trifluoride 3 E 907 745 -162 1.218
SF4 Sulfur tetrafluoride 3 A1 532 417 -115 1.275
SF4 Sulfur tetrafluoride 4 A1 228 182 -46 1.253
SF4 Sulfur tetrafluoride 6 B1 865 716 -149 1.208
SF4 Sulfur tetrafluoride 7 B1 353 273 -80 1.292
SeF6 Selenium hexafluoride 1 A1g 707 584 -123 1.211
SeF6 Selenium hexafluoride 3 T1u 780 646 -134 1.208
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.540
ClF3 Chlorine trifluoride 1 A1 752 604 -148 1.246
ClF3 Chlorine trifluoride 3 A1 328 209 -119 1.566
ClF3 Chlorine trifluoride 6 B2 442 318 -124 1.388
CaBr Calcium monobromide 1 Σ 284 230 -54 1.233
NCl3 nitrogen trichloride 3 E 642 483 -159 1.330
OClO- Chlorine dioxide anion 1 A1 790 648 -142 1.220
OClO- Chlorine dioxide anion 2 A1 418 292 -126 1.431
OClO- Chlorine dioxide anion 3 B2 823 676 -147 1.218
OClO Chlorine dioxide 1 A1 946 779 -166 1.213
OClO Chlorine dioxide 2 A1 448 368 -80 1.216
OClO Chlorine dioxide 3 B2 1110 869 -241 1.278
BCl3+ Boron Trichloride cation 3 E' 1104 813 -291 1.357
N2O4 Dinitrogen tetroxide 9 B2u 265 180 -85 1.473
SCl2 Sulfur dichloride 3 B2 535 432 -103 1.239
SF5 Sulfur pentafluoride 2 A1 633 512 -121 1.236
SF5 Sulfur pentafluoride 3 A1 554 396 -158 1.399
SF5 Sulfur pentafluoride 7 E 818 661 -156 1.237
SF5 Sulfur pentafluoride 8 E 525 399 -126 1.316
SF5 Sulfur pentafluoride 9 E 387 282 -105 1.373
Li2O dilithium oxide 3 Πu 112 66 -46 1.693
SiC2 Silicon dicarbide 3 B2 196 79 -117 2.472
C3 carbon trimer 3 Πu 63 101 38 0.627
ClOOCl Dichlorine dioxide 1 A 750 1095 345 0.685
ClOOCl Dichlorine dioxide 5 B 653 494 -159 1.322
ClOOCl Dichlorine dioxide 6 B 419 329 -90 1.273
S3- Sulfur trimer anion 3 B2 594 470 -124 1.264
S3 Sulfur trimer 2 A1 281 527 246 0.533
SeF4 Selenium tetrafluoride 3 A1 361 295 -66 1.223
SeF4 Selenium tetrafluoride 6 B1 733 604 -129 1.213
SeF4 Selenium tetrafluoride 7 B1 250 194 -56 1.288
SeF4 Selenium tetrafluoride 9 B2 409 336 -73 1.218
SF5Cl sulfur chloropentafluoride 2 A1 705 569 -136 1.239
SF5Cl sulfur chloropentafluoride 4 A1 404 321 -83 1.258
SF5Cl sulfur chloropentafluoride 9 E 592 481 -111 1.230
SF5Cl sulfur chloropentafluoride 11 E 273 220 -53 1.240
HSSSH trisulfane 8 B 480 390 -90 1.229
HSSSH trisulfane 5 A' 240 183 -57 1.309
HSSSH trisulfane 8 A" 480 391 -89 1.226
H3O+ hydronium cation 2 A1 954 761 -193 1.254
SBr2 Sulfur dibromide 3 B2 418 347 -71 1.204
ClONO2 Chlorine nitrate 6 A' 434 357 -77 1.216
ClONO2 Chlorine nitrate 7 A' 273 203 -70 1.344
GeF Germanium monofluoride 1 Σ 809 599 -210 1.350
B4H10 Tetraborane(10) 10 A1 827 659 -168 1.254
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.454
B4H10 Tetraborane(10) 12 A1 559 214 -345 2.617
B4H10 Tetraborane(10) 19 A2 662 409 -253 1.620
B4H10 Tetraborane(10) 36 B2 236 351 115 0.672
Cl3- trichloride anion 2 Σu 327 264 -63 1.236
B5H9 pentaborane9 13 B1 240 612 372 0.392
B5H9 pentaborane9 16 B2 1036 784 -252 1.322
B5H9 pentaborane9 18 B2 600 457 -143 1.312
B5H9 pentaborane9 22 E 1409 1058 -351 1.331
CaS Calcium sulfide 1 Σ 459 345 -113 1.328
OPCl Phosphorus oxychloride 2 A' 308 442 134 0.697
OPCl Phosphorus oxychloride 3 A' 492 270 -222 1.821
F3- trifluoride anion 1 Σg 461 380 -81 1.212
H2POH Phosphinous acid 9 A" 375 230 -145 1.628
ClOF3 Chlorine trifluoride oxide 2 A' 694 550 -144 1.262
ClOF3 Chlorine trifluoride oxide 4 A' 482 347 -135 1.389
ClOF3 Chlorine trifluoride oxide 5 A' 319 216 -103 1.476
ClOF3 Chlorine trifluoride oxide 6 A' 224 153 -71 1.465
ClOF3 Chlorine trifluoride oxide 8 A" 499 387 -112 1.290
ClOF3 Chlorine trifluoride oxide 9 A" 412 279 -133 1.478
CHFCl Chlorofluoromethyl radical 6 A 540 384 -156 1.405
BrONO2 Bromine nitrate 5 A' 564 442 -122 1.276
NH2NN+ hydrazoic acid, protonated 6 A' 489 179 -310 2.736
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2187 566 0.741
C2H3NO Nitrosoethylene 11 A' 490 342 -148 1.434
SNO Nitrogen oxide sulfide 3 A' 792 497 -296 1.595
ONNO NO dimer 2 A1 239 368 128 0.651
ONNO NO dimer 3 A1 135 244 110 0.550
ONNO NO dimer 4 torsion A2 117 225 108 0.521
ONNO NO dimer 6 B2 429 630 201 0.681
ClONO chlorine nitrite 4 A' 406 293 -113 1.384
ClONO chlorine nitrite 5 A' 270 150 -120 1.805