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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 B3LYPultrafine/3-21G
Calculated values were scaled by 0.9649.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 369 169 0.543
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 520 -152 1.293
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 287 -95 1.330
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 240 -68 1.284
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 540 -155 1.287
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 222 -111 1.501
C2H6O2S Dimethyl sulfone 7 A1 703 533 -170 1.320
C2H6O2S Dimethyl sulfone 8 A1 496 381 -115 1.302
C2H6O2S Dimethyl sulfone 9 A1 294 231 -63 1.271
C2H6O2S Dimethyl sulfone 13 A2 326 192 -134 1.695
C2H6O2S Dimethyl sulfone 19 B1 396 266 -130 1.488
C2H6O2S Dimethyl sulfone 20 B1 262 154 -108 1.697
C2H6O2S Dimethyl sulfone 26 B2 771 597 -174 1.291
C2H6O2S Dimethyl sulfone 27 B2 465 301 -164 1.544
CH3SH+ Methanethiol cation 8 A' 687 527 -160 1.304
CH2I2 Diiodomethane 3 A1 704 452 -252 1.559
CH2I2 Diiodomethane 4 A1 285 113 -172 2.526
CH2I2 Diiodomethane 7 B1 896 714 -182 1.256
CH2I2 Diiodomethane 9 B2 738 547 -191 1.350
CH3SCH3+ dimethyl sulfide cation 6 A1 678 534 -144 1.270
CH3SCH3+ dimethyl sulfide cation 15 B1 172 82 -90 2.089
CF2Cl2 difluorodichloromethane 9 B2 446 358 -88 1.247
CF3Cl Methane, chlorotrifluoro- 3 A1 476 372 -104 1.278
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.478
CH3CH2CH2CH3 Butane 7 Ag 1361 812 -549 1.677
CH3CH2CH2CH3 Butane 30 Bu 1461 2938 1477 0.497
CH3CH2CH2CH3 Butane 35 Bu 964 3000 2036 0.321
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 99 -26 1.263
C3H6O 2-Propen-1-ol 22 A 377 300 -77 1.256
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.880
C2H2O2 Ethanedial 7 torsion Au 127 198 71 0.641
C3F6 hexafluoropropene 21 A" 60 3 -57 17.330
C4H8 cyclobutane 6 torsion A1 199 154 -45 1.290
CH2N4 1H-Tetrazole 11 A' 925 737 -188 1.255
N2H4 Hydrazine 6 A 780 621 -159 1.255
CBrCl2F bromodichlorofluoromethane 7 A" 838 668 -170 1.255
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 986 -405 1.411
C2N2 Cyanogen 4 Πg 503 762 259 0.660
C3H6O Oxetane 23 B2 1228 937 -291 1.310
C3O2 Carbon suboxide 7 Πu 61 148 87 0.413
HCNO fulminic acid 5 torsion Π 224 526 302 0.426
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 713 -2366 4.321
P(CH3)3 trimethylphosphine 22 E 259 181 -78 1.434
C2H4F2 1,2-difluoroethane 18 Bu 295 224 -71 1.318
C6H6 Benzvalene 10 A1 996 777 -219 1.281
H2CS- thioformaldehyde anion 4 B1 450 -127 -577 -3.546
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 549 212 0.614
CaO Calcium monoxide 1 Σ 723 541 -181 1.335
GeO2 Germanium dioxide 3 Πu 196 -82 -278 -2.370
LiOH lithium hydroxide 3 Π 257 412 155 0.623
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.294
CHFClI fluorochloroiodomethane 5 A 764 613 -151 1.247
CFCl chlorofluoromethylene 2 A' 753 604 -149 1.246
CFCl chlorofluoromethylene 3 A' 447 335 -112 1.332
CFCl2 dichlorofluoromethyl radical 2 A' 747 511 -236 1.463
CFCl2 dichlorofluoromethyl radical 5 A" 919 705 -214 1.303
FCO+ Carbonyl fluoride cation 3 Π 650 495 -155 1.314
CH3 Methyl radical 2 torsion A2" 606 476 -131 1.275
SF6 Sulfur Hexafluoride 4 T1u 616 424 -192 1.452
SF6 Sulfur Hexafluoride 5 T2g 525 355 -170 1.478
SF6 Sulfur Hexafluoride 6 T2u 347 230 -117 1.511
CH2OH Hydroxymethyl radical 9 torsion A 234 419 185 0.559
ClCO carbonyl monochloride 2 A' 570 347 -223 1.642
ClCO carbonyl monochloride 3 A' 335 122 -213 2.744
HCCN cyanomethylene 4 Π 383 595 212 0.643
HCCN cyanomethylene 5 Π 129 375 246 0.343
CH3SO2NH2 methanesulfonamide 10 A' 778 598 -180 1.300
CH3SO2NH2 methanesulfonamide 11 A' 689 528 -161 1.304
CH3SO2NH2 methanesulfonamide 12 A' 533 385 -148 1.384
CH3SO2NH2 methanesulfonamide 13 A' 493 325 -168 1.517
CH3SO2NH2 methanesulfonamide 14 A' 318 234 -84 1.359
CH3SO2NH2 methanesulfonamide 21 A" 429 283 -146 1.515
CHCl2 dichloromethyl radical 6 A" 902 717 -185 1.259
CH2Cl chloromethyl radical 4 B1 402 -216 -618 -1.863
SO2 Sulfur dioxide 1 A1 1151 917 -234 1.255
SO2 Sulfur dioxide 2 A1 518 413 -105 1.255
SO2 Sulfur dioxide 3 B2 1362 1064 -297 1.279
SO3 Sulfur trioxide 1 A1' 1065 810 -255 1.314
SO3 Sulfur trioxide 2 A2" 498 300 -198 1.658
SO3 Sulfur trioxide 3 E' 1391 1069 -322 1.301
SO3 Sulfur trioxide 4 E' 530 387 -143 1.369
PF5 Phosphorus pentafluoride 4 A2" 575 456 -119 1.261
PF5 Phosphorus pentafluoride 6 E' 533 422 -111 1.262
PF5 Phosphorus pentafluoride 8 E" 520 392 -128 1.327
NH3 Ammonia 2 torsion A1 950 738 -212 1.287
H2O2 Hydrogen peroxide 4 torsion A 371 76 -295 4.880
Cl2 Chlorine diatomic 1 Σg 554 445 -109 1.245
HN3+ Hydrazoic acid cation 4 A' 850 559 -291 1.521
NF3 Nitrogen trifluoride 4 E 492 384 -108 1.282
SF4 Sulfur tetrafluoride 3 A1 532 398 -134 1.336
SF4 Sulfur tetrafluoride 4 A1 228 125 -103 1.823
SF4 Sulfur tetrafluoride 7 B1 353 271 -82 1.303
SeF6 Selenium hexafluoride 4 T1u 437 342 -95 1.279
SeF6 Selenium hexafluoride 5 T2g 405 309 -96 1.309
SeF6 Selenium hexafluoride 6 T2u 264 188 -76 1.402
CaBr2 Calcium dibromide 3 Πu 72 41 -31 1.763
SiBr4 Silicon tetrabromide 1 A1 249 198 -51 1.255
ClF3 Chlorine trifluoride 1 A1 752 593 -159 1.268
ClF3 Chlorine trifluoride 3 A1 328 201 -127 1.628
ClF3 Chlorine trifluoride 4 B1 328 236 -92 1.388
ClF3 Chlorine trifluoride 6 B2 442 275 -167 1.609
O3 Ozone 2 A1 705 551 -154 1.279
OClO- Chlorine dioxide anion 1 A1 790 514 -276 1.538
OClO- Chlorine dioxide anion 2 A1 418 249 -169 1.680
OClO- Chlorine dioxide anion 3 B2 823 589 -234 1.396
OClO Chlorine dioxide 1 A1 946 658 -288 1.438
OClO Chlorine dioxide 2 A1 448 299 -149 1.499
OClO Chlorine dioxide 3 B2 1110 707 -403 1.569
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.248
NO2 Nitrogen dioxide 3 B2 1618 1282 -336 1.262
BCl3+ Boron Trichloride cation 3 E' 1104 698 -405 1.580
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.445
C3O Tricarbon monoxide 5 Π 109 196 87 0.556
SiC2 Silicon dicarbide 3 B2 196 -180 -376 -1.090
C3 carbon trimer 3 Πu 63 159 95 0.399
S3 Sulfur trimer 2 A1 281 441 160 0.638
PI3 Phosphorus triiodide 2 A1 111 88 -23 1.264
PI3 Phosphorus triiodide 4 E 79 61 -18 1.304
H2S2 Disulfane 3 A 515 409 -106 1.258
H2S2 Disulfane 4 torsion A 417 320 -98 1.305
SeF4 Selenium tetrafluoride 4 A1 156 116 -40 1.347
SiI4 silicon tetraiodide 1 A1 168 134 -34 1.257
XeF2 Xenon difluoride 1 Σg 517 378 -139 1.367
XeF2 Xenon difluoride 2 Σu 560 450 -110 1.244
XeF2 Xenon difluoride 3 Πu 213 168 -45 1.269
XeF4 Xenon tetrafluoride 1 A1g 554 428 -127 1.296
XeF4 Xenon tetrafluoride 2 A2u 291 220 -71 1.322
XeF4 Xenon tetrafluoride 3 B1g 524 410 -114 1.279
XeF4 Xenon tetrafluoride 5 B2u 216 130 -86 1.664
XeF4 Xenon tetrafluoride 7 Eu 161 127 -34 1.270
SiH2D2 silane-d2 6 B1 2183 1542 -641 1.416
SiH2D2 silane-d2 8 B2 1601 2134 533 0.750
SiH2D2 silane-d2 9 B2 862 687 -175 1.254
SF2 sulfur difluoride 2 A1 355 281 -74 1.264
HSSSH trisulfane 5 A' 240 147 -93 1.637
HSSSH trisulfane 8 A" 480 381 -99 1.260
HSiCl Chlorosilylene 3 A' 523 415 -108 1.260
SiCl Clorosilylidyne 1 Σ 531 422 -109 1.258
H3O+ hydronium cation 2 A1 954 464 -491 2.059
SeCl2 Selenium Dichloride 2 A1 153 113 -40 1.348
C2H4O4 Formic acid dimer 2 Ag 2949 2132 -817 1.383
C2H4O4 Formic acid dimer 18 Bu 2939 2390 -548 1.229
C2H4O4 Formic acid dimer 24 Bu 268 409 141 0.656
SiBr+ Silicon monobromide cation 1 Σ 532 415 -117 1.283
NH4 Ammonium radical 2 E 1581 1265 -316 1.250
SCl sulfur monochloride 1 Σ 577 442 -135 1.305
B4H10 Tetraborane(10) 11 A1 785 550 -235 1.427
B4H10 Tetraborane(10) 12 A1 559 247 -312 2.264
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.640
B4H10 Tetraborane(10) 36 B2 236 372 136 0.635
FSN Thiazyl fluoride 1 A' 1372 1089 -283 1.260
BH3PH3 borane phosphine 5 A1 572 390 -182 1.467
AlCN Aluminum monocyanide 3 Π 132 252 120 0.524
B5H9 pentaborane9 13 B1 240 609 369 0.394
B5H9 pentaborane9 16 B2 1036 780 -256 1.329
B5H9 pentaborane9 18 B2 600 443 -157 1.354
B5H9 pentaborane9 22 E 1409 1075 -334 1.310
CaS Calcium sulfide 1 Σ 459 339 -119 1.352
SSO Disulfur monoxide 2 A' 679 463 -216 1.466
SSO Disulfur monoxide 3 A' 380 269 -111 1.412
OPCl Phosphorus oxychloride 3 A' 492 231 -261 2.126
H3AlO3 Aluminum hydroxide 8 E' 655 518 -137 1.263
SeBr2 Selenium dibromide 2 A1 105 79 -26 1.328
S2 Sulfur diatomic 1 Σg 720 539 -181 1.336
S2N2 Disulfur dinitride 1 Ag 913 734 -179 1.244
S2N2 Disulfur dinitride 4 B2u 790 520 -269 1.517
S2N2 Disulfur dinitride 6 B3u 474 290 -184 1.636
ClOF3 Chlorine trifluoride oxide 1 A' 1222 822 -400 1.487
ClOF3 Chlorine trifluoride oxide 2 A' 694 539 -155 1.286
ClOF3 Chlorine trifluoride oxide 4 A' 482 310 -172 1.556
ClOF3 Chlorine trifluoride oxide 5 A' 319 186 -133 1.717
ClOF3 Chlorine trifluoride oxide 6 A' 224 132 -92 1.700
ClOF3 Chlorine trifluoride oxide 8 A" 499 308 -191 1.622
ClOF3 Chlorine trifluoride oxide 9 A" 412 240 -172 1.715
CHFCl Chlorofluoromethyl radical 6 A 540 332 -208 1.625
C5H6 Propellane 9 A2" 615 471 -144 1.304
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2191 570 0.740
C2H3NO Nitrosoethylene 11 A' 490 322 -168 1.523
SNO Nitrogen oxide sulfide 3 A' 792 432 -361 1.836
ONNO NO dimer 2 A1 239 468 229 0.511
ONNO NO dimer 3 A1 135 300 165 0.449
ONNO NO dimer 4 torsion A2 117 223 106 0.524
ONNO NO dimer 5 B2 1789 1398 -391 1.280
ONNO NO dimer 6 B2 429 682 253 0.630
INO Nitrosyl iodide 2 A' 216 492 276 0.439
INO Nitrosyl iodide 3 A' 470 235 -235 1.998
SSCl2 Thiothionyl chloride 1 A' 699 512 -187 1.366
AlNC Aluminum isocyanide 3 Π 100 176 76 0.567
SFCl Sulfur chloride fluoride 2 A' 552 410 -142 1.346
SFCl Sulfur chloride fluoride 3 A' 277 185 -92 1.497
ClONO chlorine nitrite 5 A' 270 199 -71 1.356
BrOO Bromine dioxide 1 A' 1487 1099 -388 1.353
NSO sulfinyl amidogen 1 A' 1202 849 -353 1.416
NSO sulfinyl amidogen 2 A' 1010 545 -465 1.853