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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 B2PLYP/3-21G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 384 184 0.521
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 536 -136 1.253
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 304 -78 1.256
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 255 -53 1.210
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 561 -134 1.240
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 232 -101 1.436
C2H6O2S Dimethyl sulfone 7 A1 703 557 -146 1.263
C2H6O2S Dimethyl sulfone 8 A1 496 402 -94 1.235
C2H6O2S Dimethyl sulfone 9 A1 294 243 -51 1.210
C2H6O2S Dimethyl sulfone 13 A2 326 200 -126 1.627
C2H6O2S Dimethyl sulfone 19 B1 396 280 -116 1.416
C2H6O2S Dimethyl sulfone 20 B1 262 165 -97 1.583
C2H6O2S Dimethyl sulfone 26 B2 771 628 -143 1.228
C2H6O2S Dimethyl sulfone 27 B2 465 317 -148 1.466
CH3SH+ Methanethiol cation 8 A' 687 543 -144 1.265
CH2I2 Diiodomethane 3 A1 704 471 -233 1.495
CH2I2 Diiodomethane 4 A1 285 118 -167 2.410
CH2I2 Diiodomethane 9 B2 738 584 -154 1.263
CHONH2 formamide 12 torsion A" 289 481 192 0.600
CH3SCH3+ dimethyl sulfide cation 6 A1 678 553 -125 1.227
CH3SCH3+ dimethyl sulfide cation 15 B1 172 99 -73 1.741
CF3Cl Methane, chlorotrifluoro- 3 A1 476 391 -85 1.218
CH3CH2CH2CH3 Butane 5 Ag 1442 434 -1008 3.323
CH3CH2CH2CH3 Butane 7 Ag 1361 846 -515 1.609
CH3CH2CH2CH3 Butane 30 Bu 1461 3072 1611 0.476
CH3CH2CH2CH3 Butane 35 Bu 964 3138 2174 0.307
C3H6O 2-Propen-1-ol 22 A 377 314 -63 1.202
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.848
CH2ClCHO chloroacetaldehyde 15 A" 59 166 107 0.356
C2H2O2 Ethanedial 7 torsion Au 127 206 79 0.617
C3F6 hexafluoropropene 21 A" 60 19 -41 3.157
C2H2N2O Furazan 15 B2 888 725 -163 1.226
CH2N4 1H-Tetrazole 11 A' 925 735 -190 1.258
C4H2 Diacetylene 7 Πg 482 223 -259 2.163
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1026 -365 1.355
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1316 426 0.676
C2N2 Cyanogen 4 Πg 503 771 268 0.652
C3H6O Oxetane 23 B2 1228 970 -258 1.267
C3O2 Carbon suboxide 7 Πu 61 139 78 0.438
HCNO fulminic acid 5 torsion Π 224 496 272 0.451
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 750 -2329 4.106
HCCBr bromoacetylene 5 Π 295 425 130 0.694
P(CH3)3 trimethylphosphine 22 E 259 188 -71 1.378
C2H4F2 1,2-difluoroethane 18 Bu 295 234 -61 1.262
C6H6 Benzvalene 10 A1 996 818 -178 1.217
H2CS- thioformaldehyde anion 4 B1 450 -153 -603 -2.945
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 552 215 0.610
GeO2 Germanium dioxide 3 Πu 196 -87 -283 -2.235
LiOH lithium hydroxide 3 Π 257 445 189 0.576
SiF2+ Silicon difluoride cation 2 A1 350 286 -64 1.222
CHFClI fluorochloroiodomethane 7 A 418 348 -70 1.201
CFCl chlorofluoromethylene 2 A' 753 619 -134 1.216
CFCl chlorofluoromethylene 3 A' 447 345 -102 1.296
CFCl2 dichlorofluoromethyl radical 2 A' 747 531 -216 1.406
CFCl2 dichlorofluoromethyl radical 5 A" 919 742 -177 1.238
FCO+ Carbonyl fluoride cation 3 Π 650 496 -154 1.311
C2H Ethynyl radical 3 torsion Π 372 547 175 0.680
CH3 Methyl radical 2 torsion A2" 606 477 -130 1.273
SF6 Sulfur Hexafluoride 4 T1u 616 454 -162 1.357
SF6 Sulfur Hexafluoride 5 T2g 525 382 -143 1.374
SF6 Sulfur Hexafluoride 6 T2u 347 248 -99 1.398
CH2OH Hydroxymethyl radical 9 torsion A 234 447 213 0.524
HCCN cyanomethylene 4 Π 383 585 202 0.655
HCCN cyanomethylene 5 Π 129 250 121 0.515
ClNO Nitrosyl chloride 1 A' 1800 1488 -312 1.210
HNCS Isothiocyanic acid 4 A' 615 511 -104 1.205
HNCS Isothiocyanic acid 5 A' 469 175 -294 2.684
CH3SO2NH2 methanesulfonamide 10 A' 778 631 -147 1.232
CH3SO2NH2 methanesulfonamide 11 A' 689 556 -133 1.240
CH3SO2NH2 methanesulfonamide 12 A' 533 408 -125 1.308
CH3SO2NH2 methanesulfonamide 13 A' 493 343 -150 1.438
CH3SO2NH2 methanesulfonamide 14 A' 318 247 -71 1.285
CH3SO2NH2 methanesulfonamide 21 A" 429 299 -130 1.434
CHCl2 dichloromethyl radical 6 A" 902 749 -153 1.204
CH2Cl chloromethyl radical 4 B1 402 -283 -685 -1.420
SO2 Sulfur dioxide 1 A1 1151 854 -297 1.347
SO2 Sulfur dioxide 2 A1 518 405 -112 1.277
SO2 Sulfur dioxide 3 B2 1362 1009 -352 1.349
SO3 Sulfur trioxide 1 A1' 1065 805 -260 1.324
SO3 Sulfur trioxide 2 A2" 498 298 -200 1.671
SO3 Sulfur trioxide 3 E' 1391 1121 -270 1.241
SO3 Sulfur trioxide 4 E' 530 397 -133 1.336
BF3+ boron trifluoride cation 5 B2 1791 957 -834 1.871
PF5 Phosphorus pentafluoride 8 E" 520 419 -101 1.241
HNO3 Nitric acid 4 A' 1325 1104 -221 1.200
HNO3 Nitric acid 7 A' 579 482 -97 1.200
H2O2 Hydrogen peroxide 4 torsion A 371 117 -254 3.174
O2 Oxygen diatomic 1 Σg 1556 1219 -337 1.276
O2+ diatomic oxygen cation 1 Σg 1873 948 -925 1.976
Cl2 Chlorine diatomic 1 Σg 554 458 -96 1.209
HN3+ Hydrazoic acid cation 4 A' 850 497 -353 1.711
NF3 Nitrogen trifluoride 4 E 492 399 -93 1.233
SF4 Sulfur tetrafluoride 3 A1 532 428 -104 1.243
SF4 Sulfur tetrafluoride 4 A1 228 131 -97 1.734
SeF6 Selenium hexafluoride 5 T2g 405 334 -71 1.212
SeF6 Selenium hexafluoride 6 T2u 264 204 -60 1.296
FNO Nitrosyl fluoride 1 A' 1844 1427 -417 1.292
CaBr2 Calcium dibromide 3 Πu 72 43 -29 1.658
ClF3 Chlorine trifluoride 1 A1 752 599 -153 1.255
ClF3 Chlorine trifluoride 2 A1 529 419 -110 1.262
ClF3 Chlorine trifluoride 3 A1 328 195 -133 1.681
ClF3 Chlorine trifluoride 4 B1 328 242 -86 1.357
ClF3 Chlorine trifluoride 6 B2 442 281 -161 1.570
NCl3 nitrogen trichloride 4 E 257 212 -45 1.210
O3 Ozone 2 A1 705 536 -169 1.314
OClO- Chlorine dioxide anion 1 A1 790 510 -280 1.550
OClO- Chlorine dioxide anion 2 A1 418 259 -159 1.611
OClO- Chlorine dioxide anion 3 B2 823 620 -203 1.327
OClO Chlorine dioxide 1 A1 946 691 -254 1.368
OClO Chlorine dioxide 2 A1 448 314 -134 1.425
OClO Chlorine dioxide 3 B2 1110 641 -469 1.732
GeCl2 Germanium dichloride 2 A1 160 133 -27 1.200
NO+ nitric oxide cation 1 Σ 2344 1938 -406 1.210
NO2 Nitrogen dioxide 1 A1 1318 1045 -273 1.261
NO2+ Nitrogen dioxide cation 1 Σg 1397 1076 -321 1.299
NO2+ Nitrogen dioxide cation 2 Σu 2362 1950 -412 1.211
NO2+ Nitrogen dioxide cation 3 Πu 639 526 -113 1.215
BCl3+ Boron Trichloride cation 3 E' 1104 1556 452 0.709
C3O Tricarbon monoxide 5 Π 109 185 76 0.590
AsSe Arsenic monoselenide 1 Σ 280 461 181 0.607
Li2O dilithium oxide 3 Πu 112 71 -41 1.578
SiC2 Silicon dicarbide 3 B2 196 -148 -344 -1.327
C3 carbon trimer 3 Πu 63 126 63 0.502
C4 Carbon tetramer 4 Πg 323 229 -94 1.412
C4 Carbon tetramer 5 Πu 160 132 -28 1.216
P2 Phosphorus diatomic 1 Σg 775 624 -152 1.243
S3 Sulfur trimer 2 A1 281 416 135 0.675
PI3 Phosphorus triiodide 2 A1 111 91 -20 1.222
PI3 Phosphorus triiodide 4 E 79 63 -16 1.252
H2S2 Disulfane 3 A 515 421 -94 1.222
H2S2 Disulfane 4 torsion A 417 320 -98 1.305
SeF4 Selenium tetrafluoride 4 A1 156 122 -34 1.282
XeF2 Xenon difluoride 1 Σg 517 314 -202 1.643
XeF2 Xenon difluoride 2 Σu 560 451 -109 1.243
XeF2 Xenon difluoride 3 Πu 213 165 -49 1.295
XeF4 Xenon tetrafluoride 1 A1g 554 363 -191 1.527
XeF4 Xenon tetrafluoride 2 A2u 291 216 -75 1.347
XeF4 Xenon tetrafluoride 3 B1g 524 364 -160 1.439
XeF4 Xenon tetrafluoride 4 B2g 218 167 -51 1.304
XeF4 Xenon tetrafluoride 5 B2u 216 132 -84 1.636
SiH2D2 silane-d2 6 B1 2183 1606 -577 1.359
SiH2D2 silane-d2 8 B2 1601 2223 622 0.720
SF5Cl sulfur chloropentafluoride 3 A1 603 463 -139 1.300
SF5Cl sulfur chloropentafluoride 4 A1 404 285 -119 1.419
SF5Cl sulfur chloropentafluoride 5 B1 504 354 -150 1.425
SF5Cl sulfur chloropentafluoride 9 E 592 415 -177 1.427
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.485
SF5Cl sulfur chloropentafluoride 11 E 273 161 -112 1.700
SF2 sulfur difluoride 2 A1 355 295 -60 1.203
SO Sulfur monoxide 1 Σ 1138 944 -194 1.206
SO Sulfur monoxide 1 Σ 1054 867 -188 1.217
HSSSH trisulfane 5 A' 240 152 -88 1.578
HSSSH trisulfane 8 A" 480 399 -81 1.203
HSiCl Chlorosilylene 3 A' 523 428 -95 1.221
SiCl Clorosilylidyne 1 Σ 531 434 -97 1.224
H3O+ hydronium cation 2 A1 954 444 -510 2.148
HNO Nitrosyl hydride 3 A' 1501 1221 -280 1.229
SeCl2 Selenium Dichloride 2 A1 153 118 -35 1.294
C2H4O4 Formic acid dimer 2 Ag 2949 2455 -494 1.201
C2H4O4 Formic acid dimer 24 Bu 268 392 124 0.684
SiBr Silicon monobromide 1 Σ 421 351 -71 1.201
SiBr+ Silicon monobromide cation 1 Σ 532 422 -110 1.262
SCl sulfur monochloride 1 Σ 577 461 -116 1.252
B4H10 Tetraborane(10) 11 A1 785 579 -206 1.357
B4H10 Tetraborane(10) 12 A1 559 253 -306 2.211
B4H10 Tetraborane(10) 19 A2 662 430 -232 1.539
B4H10 Tetraborane(10) 36 B2 236 384 148 0.615
BH3PH3 borane phosphine 5 A1 572 395 -177 1.447
AlCN Aluminum monocyanide 3 Π 132 261 129 0.505
B5H9 pentaborane9 13 B1 240 644 404 0.373
B5H9 pentaborane9 16 B2 1036 816 -220 1.269
B5H9 pentaborane9 18 B2 600 463 -137 1.296
B5H9 pentaborane9 22 E 1409 1136 -273 1.240
CaS Calcium sulfide 1 Σ 459 358 -101 1.283
SSO Disulfur monoxide 1 A' 1166 868 -298 1.343
SSO Disulfur monoxide 2 A' 679 472 -207 1.440
SSO Disulfur monoxide 3 A' 380 268 -112 1.420
OPCl Phosphorus oxychloride 3 A' 492 234 -258 2.106
H3AlO3 Aluminum hydroxide 8 E' 655 526 -129 1.246
SeBr2 Selenium dibromide 2 A1 105 83 -22 1.271
S2 Sulfur diatomic 1 Σg 720 512 -208 1.406
S2N2 Disulfur dinitride 1 Ag 913 641 -272 1.424
S2N2 Disulfur dinitride 2 Ag 632 484 -148 1.307
S2N2 Disulfur dinitride 3 B1u 656 530 -125 1.237
S2N2 Disulfur dinitride 4 B2u 790 634 -156 1.246
S2N2 Disulfur dinitride 5 B3g 898 713 -185 1.260
S2N2 Disulfur dinitride 6 B3u 474 312 -161 1.516
H2OH2O water dimer 6 A' 311 548 237 0.567
H2OH2O water dimer 7 A' 143 293 150 0.488
H2OH2O water dimer 8 A' 103 215 112 0.478
H2OH2O water dimer 10 A" 523 879 356 0.595
H2OH2O water dimer 11 A" 108 229 121 0.472
ClOF3 Chlorine trifluoride oxide 1 A' 1222 968 -254 1.263
ClOF3 Chlorine trifluoride oxide 2 A' 694 433 -261 1.604
ClOF3 Chlorine trifluoride oxide 3 A' 489 367 -122 1.331
ClOF3 Chlorine trifluoride oxide 4 A' 482 275 -207 1.753
ClOF3 Chlorine trifluoride oxide 5 A' 319 178 -141 1.796
ClOF3 Chlorine trifluoride oxide 6 A' 224 54 -170 4.170
ClOF3 Chlorine trifluoride oxide 8 A" 499 310 -189 1.610
ClOF3 Chlorine trifluoride oxide 9 A" 412 168 -244 2.446
CHFCl Chlorofluoromethyl radical 6 A 540 345 -195 1.565
C5H6 Propellane 9 A2" 615 503 -112 1.222
BrONO2 Bromine nitrate 2 A' 1288 1059 -229 1.217
NH2NN+ hydrazoic acid, protonated 6 A' 489 391 -98 1.249
H2CNCN cyanamide, methylene 3 A' 2208 3110 902 0.710
H2CNCN cyanamide, methylene 4 A' 1621 2197 576 0.738
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.466
SNO Nitrogen oxide sulfide 3 A' 792 479 -313 1.653
ONNO NO dimer 1 A1 1868 1424 -444 1.312
ONNO NO dimer 2 A1 239 447 208 0.535
ONNO NO dimer 3 A1 135 316 181 0.426
ONNO NO dimer 4 torsion A2 117 244 127 0.479
ONNO NO dimer 5 B2 1789 1306 -483 1.370
ONNO NO dimer 6 B2 429 669 240 0.642
INO Nitrosyl iodide 1 A' 1785 1412 -373 1.264
INO Nitrosyl iodide 2 A' 216 490 274 0.441
INO Nitrosyl iodide 3 A' 470 235 -235 1.999
SSCl2 Thiothionyl chloride 1 A' 699 554 -145 1.263
SSCl2 Thiothionyl chloride 2 A' 403 321 -82 1.256
AlNC Aluminum isocyanide 3 Π 100 185 85 0.540
SFCl Sulfur chloride fluoride 2 A' 552 422 -130 1.307
SFCl Sulfur chloride fluoride 3 A' 277 191 -86 1.449
ClONO chlorine nitrite 1 A' 1715 1352 -363 1.269
ClONO chlorine nitrite 5 A' 270 213 -57 1.269
BrOO Bromine dioxide 1 A' 1487 1066 -421 1.395
C60 Buckminsterfullerene 35 Hg 1101 1587 486 0.694
C60 Buckminsterfullerene 36 Hg 775 1428 653 0.543
C60 Buckminsterfullerene 37 Hg 711 1223 512 0.582
C60 Buckminsterfullerene 38 Hg 431 1103 672 0.391
C60 Buckminsterfullerene 39 Hg 267 775 508 0.345
C60 Buckminsterfullerene 43 Hu 737 1331 594 0.554
C60 Buckminsterfullerene 44 Hu 694 1207 513 0.575
SiH5+ Silane, protonated 1 A' 3694 4185 491 0.883
NSO sulfinyl amidogen 1 A' 1202 891 -311 1.349
NSO sulfinyl amidogen 2 A' 1010 543 -467 1.860