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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 MP4=FULL/3-21G
Calculated values were scaled by 0.9788.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 373 173 0.537
C2H6O2S Dimethyl sulfone 7 A1 703 523 -180 1.344
C2H6O2S Dimethyl sulfone 8 A1 496 399 -97 1.244
C2H6O2S Dimethyl sulfone 9 A1 294 238 -56 1.234
C2H6O2S Dimethyl sulfone 13 A2 326 200 -126 1.632
C2H6O2S Dimethyl sulfone 19 B1 396 276 -120 1.436
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.664
C2H6O2S Dimethyl sulfone 26 B2 771 592 -179 1.303
C2H6O2S Dimethyl sulfone 27 B2 465 314 -151 1.483
C2H2 Acetylene 4 Πg 612 466 -146 1.314
HCN+ hydrogen cyanide cation 1 Σ 3050 3502 453 0.871
HCN+ hydrogen cyanide cation 2 Σ 1800 2762 962 0.652
CH3SH+ Methanethiol cation 8 A' 687 521 -166 1.318
CH3CCH propyne 10 E 328 254 -74 1.293
CH2I2 Diiodomethane 3 A1 704 449 -255 1.567
CH2I2 Diiodomethane 4 A1 285 114 -171 2.492
CH2I2 Diiodomethane 7 B1 896 726 -170 1.234
CH2I2 Diiodomethane 9 B2 738 569 -169 1.297
CH3SCH3+ dimethyl sulfide cation 6 A1 678 528 -150 1.283
CH3SCH3+ dimethyl sulfide cation 7 A1 284 232 -52 1.227
CH3SCH3+ dimethyl sulfide cation 15 B1 172 100 -72 1.721
SiCl3CH3 methyltrichlorosilane 4 A1 458 367 -91 1.249
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.247
CH3CH2CH2CH3 Butane 5 Ag 1442 419 -1023 3.438
CH3CH2CH2CH3 Butane 7 Ag 1361 812 -549 1.676
CH3CH2CH2CH3 Butane 30 Bu 1461 2958 1497 0.494
CH3CH2CH2CH3 Butane 35 Bu 964 3027 2063 0.319
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 184 -2776 16.128
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 228 -2732 12.995
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 602 -844 2.401
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 661 -783 2.183
CH2BrCH2Cl 1-bromo-2-chloroethane 5 A' 1284 1013 -271 1.267
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1512 786 0.480
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1516 886 0.416
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3055 2804 0.082
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3064 2862 0.066
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 107 -2903 28.236
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 761 -2249 3.956
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 936 -323 1.345
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3117 2354 0.245
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3141 3018 0.039
C3F6 hexafluoropropene 13 A' 289 233 -56 1.238
C3F6 hexafluoropropene 21 A" 60 -10 -70 -6.034
CO2 Carbon dioxide 3 Πu 667 522 -145 1.278
C2H2N2O Furazan 15 B2 888 685 -203 1.296
CH2N4 1H-Tetrazole 10 A' 969 790 -179 1.226
CH2N4 1H-Tetrazole 11 A' 925 671 -254 1.378
C5H8 Bicyclo[1.1.1]pentane 17 E' 540 840 300 0.643
CBr2ClF dibromochlorofluoromethane 3 A' 460 365 -95 1.260
CBrCl2F bromodichlorofluoromethane 3 A' 502 389 -113 1.292
CBrCl2F bromodichlorofluoromethane 7 A" 838 676 -162 1.240
C4H2 Diacetylene 7 Πg 482 -706 -1188 -0.683
C4H2 Diacetylene 8 Πu 630 489 -141 1.289
C4H2 Diacetylene 9 Πu 231 95 -136 2.435
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 984 -407 1.413
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1282 392 0.694
F2CCCF2 tetrafluoroallene 5 B2 2052 679 -1373 3.024
F2CCCF2 tetrafluoroallene 6 B2 1030 538 -492 1.914
F2CCCF2 tetrafluoroallene 7 B2 581 369 -212 1.576
F2CCCF2 tetrafluoroallene 11 E 90 66 -24 1.371
Cl2CS Thiophosgene 2 A1 505 381 -124 1.326
Cl2CS Thiophosgene 5 B2 816 633 -183 1.289
C3H6O Oxetane 7 A1 1018 803 -215 1.268
C3H6O Oxetane 18 B1 90 34 -56 2.680
C3H6O Oxetane 23 B2 1228 924 -304 1.328
C3O2 Carbon suboxide 7 Πu 61 98 37 0.626
HCNO fulminic acid 5 torsion Π 224 -169 -393 -1.327
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 725 -2354 4.246
CHFClBr fluorochlorobromomethane 7 A 427 341 -86 1.252
P(CH3)3 trimethylphosphine 22 E 259 180 -79 1.439
C2H4F2 1,2-difluoroethane 18 Bu 295 226 -69 1.306
CO Carbon monoxide 1 Σ 2143 1671 -472 1.282
C6H6 Benzvalene 10 A1 996 798 -198 1.248
H2CS- thioformaldehyde anion 4 B1 450 -170 -620 -2.646
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 508 171 0.664
C4H4 cyclobutadiene 14 B2u 719 579 -140 1.243
BeO beryllium oxide 1 Σ 1435 2334 899 0.615
LiOH lithium hydroxide 3 Π 257 465 208 0.552
CFCl chlorofluoromethylene 2 A' 753 577 -176 1.304
CFCl chlorofluoromethylene 3 A' 447 316 -131 1.413
CFCl2 dichlorofluoromethyl radical 2 A' 747 507 -240 1.474
CFCl2 dichlorofluoromethyl radical 5 A" 919 710 -209 1.295
FCO+ Carbonyl fluoride cation 3 Π 650 439 -211 1.482
CH2NH+ Methanimine cation 4 A' 1370 1781 411 0.769
HCCl Chloromethylene 3 A' 812 590 -222 1.376
C2H Ethynyl radical 3 torsion Π 372 739 368 0.503
CH3 Methyl radical 2 torsion A2" 606 423 -184 1.435
SF6 Sulfur Hexafluoride 4 T1u 616 456 -160 1.350
SF6 Sulfur Hexafluoride 5 T2g 525 387 -138 1.355
SF6 Sulfur Hexafluoride 6 T2u 347 253 -94 1.373
CH2OH Hydroxymethyl radical 8 torsion A 482 708 226 0.680
CH2OH Hydroxymethyl radical 9 torsion A 234 437 203 0.535
HCCN cyanomethylene 4 Π 383 548 165 0.699
HCCN cyanomethylene 5 Π 129 -309 -438 -0.418
HNCS Isothiocyanic acid 4 A' 615 466 -149 1.319
C6H6 Trimethylenecycopropane 20 E" 340 272 -68 1.251
CHCl2 dichloromethyl radical 6 A" 902 725 -177 1.244
CHCl2+ dichloromethyl cation 2 A1 860 699 -161 1.231
SiH2Cl2 dichlorosilane 3 A1 527 427 -100 1.235
CBr2 dibromomethylene 3 B2 660 530 -130 1.245
CH2Cl chloromethyl radical 4 B1 402 -357 -759 -1.127
SO2 Sulfur dioxide 1 A1 1151 893 -258 1.289
SO2 Sulfur dioxide 2 A1 518 401 -116 1.290
SO3 Sulfur trioxide 1 A1' 1065 816 -249 1.306
SO3 Sulfur trioxide 2 A2" 498 305 -193 1.631
SO3 Sulfur trioxide 4 E' 530 396 -134 1.337
BF3+ boron trifluoride cation 5 B2 1791 2978 1187 0.601
H2O2 Hydrogen peroxide 4 torsion A 371 135 -236 2.751
N2 Nitrogen diatomic 1 Σg 2330 1884 -445 1.236
O2 Oxygen diatomic 1 Σg 1556 1099 -457 1.416
Cl2 Chlorine diatomic 1 Σg 554 404 -150 1.371
HN3+ Hydrazoic acid cation 2 A' 1850 2949 1099 0.627
HN3+ Hydrazoic acid cation 4 A' 850 527 -323 1.614
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.287
F2SO Thionyl Fluoride 2 A' 808 627 -182 1.290
F2SO Thionyl Fluoride 3 A' 530 398 -132 1.332
F2SO Thionyl Fluoride 4 A' 378 240 -138 1.573
F2SO Thionyl Fluoride 6 A" 393 311 -81 1.261
SF4 Sulfur tetrafluoride 3 A1 532 429 -103 1.241
SF4 Sulfur tetrafluoride 4 A1 228 130 -98 1.759
IF5 pentafluoroiodine 2 A1 616 315 -301 1.957
SeF6 Selenium hexafluoride 6 T2u 264 214 -50 1.235
BeF2 Beryllium fluoride 3 Πu 343 263 -79 1.300
CaBr2 Calcium dibromide 3 Πu 72 44 -28 1.642
PBr3 Phosphorus tribromide 1 A1 380 300 -80 1.266
PBr3 Phosphorus tribromide 2 A1 162 117 -45 1.384
PBr3 Phosphorus tribromide 4 E 116 85 -31 1.362
ClF3 Chlorine trifluoride 1 A1 752 412 -340 1.827
ClF3 Chlorine trifluoride 2 A1 529 250 -279 2.118
ClF3 Chlorine trifluoride 3 A1 328 133 -195 2.461
ClF3 Chlorine trifluoride 4 B1 328 201 -127 1.634
ClF3 Chlorine trifluoride 6 B2 442 239 -203 1.851
HOCl+ hypochlorous acid cation 3 A' 830 571 -259 1.454
N2O Nitrous oxide 2 Σ 1285 882 -403 1.457
N2O Nitrous oxide 3 Π 589 467 -122 1.261
NCl3 nitrogen trichloride 1 A1 538 410 -128 1.313
NCl3 nitrogen trichloride 2 A1 349 259 -90 1.347
NCl3 nitrogen trichloride 3 E 642 489 -153 1.314
NCl3 nitrogen trichloride 4 E 257 189 -68 1.357
O3 Ozone 2 A1 705 560 -145 1.260
O3 Ozone 3 B2 1042 2259 1217 0.461
OClO- Chlorine dioxide anion 1 A1 790 461 -329 1.715
OClO- Chlorine dioxide anion 2 A1 418 235 -183 1.776
OClO- Chlorine dioxide anion 3 B2 823 612 -211 1.346
NO Nitric oxide 1 Σ 1876 3673 1797 0.511
NO+ nitric oxide cation 1 Σ 2344 4409 2065 0.532
NO2 Nitrogen dioxide 1 A1 1318 1845 527 0.714
NO2 Nitrogen dioxide 2 A1 750 -724 -1474 -1.036
NO2 Nitrogen dioxide 3 B2 1618 4087 2469 0.396
NO2+ Nitrogen dioxide cation 1 Σg 1397 629 -768 2.220
NO2+ Nitrogen dioxide cation 2 Σu 2362 3049 687 0.775
NO2+ Nitrogen dioxide cation 3 Πu 639 501 -138 1.275
NHF2 difluoramine 4 A' 500 394 -106 1.270
SCl2 Sulfur dichloride 1 A1 525 383 -142 1.372
SCl2 Sulfur dichloride 2 A1 208 132 -76 1.578
SCl2 Sulfur dichloride 3 B2 535 393 -142 1.360
SF5 Sulfur pentafluoride 3 A1 554 398 -156 1.391
SF5 Sulfur pentafluoride 8 E 525 387 -137 1.355
SF5 Sulfur pentafluoride 9 E 387 253 -134 1.529
GeS Germanium monosulfide 1 Σ 576 396 -180 1.456
NS Mononitrogen monosulfide 1 Σ 1204 733 -471 1.643
VO Vanadium monoxide 1 Σ 1002 2331 1329 0.430
Li2O dilithium oxide 1 Σg 779 586 -193 1.329
Li2O dilithium oxide 3 Πu 112 57 -55 1.966
FO Oxygen monofluoride 1 Σ 1033 2070 1037 0.499
C3 carbon trimer 3 Πu 63 -69 -132 -0.922
TiO Titanium monoxide 1 Σ 1000 2391 1391 0.418
C4 Carbon tetramer 4 Πg 323 -218 -541 -1.483
C4 Carbon tetramer 5 Πu 160 93 -67 1.715
P2 Phosphorus diatomic 1 Σg 775 509 -266 1.523
AsP Arsenic monophosphide 1 Σ 600 411 -189 1.461
ClOOCl Dichlorine dioxide 5 B 653 528 -125 1.236
ClOOCl Dichlorine dioxide 6 B 419 341 -78 1.228
S3 Sulfur trimer 2 A1 281 427 146 0.658
NI3 Nitrogen triiodide 2 A1 146 113 -33 1.297
TiO2 Titanium dioxide 1 A1 959 372 -587 2.576
H2S2 Disulfane 3 A 515 390 -125 1.320
H2S2 Disulfane 4 torsion A 417 300 -118 1.392
SeF4 Selenium tetrafluoride 4 A1 156 123 -33 1.269
SiH3Br bromosilane 3 A1 430 348 -82 1.234
SiH3Cl chlorosilane 5 E 954 2168 1214 0.440
XeF2 Xenon difluoride 2 Σu 560 -425 -985 -1.318
XeF2 Xenon difluoride 3 Πu 213 -54 -267 -3.941
XeF4 Xenon tetrafluoride 6 Eu 586 -270 -856 -2.172
XeF4 Xenon tetrafluoride 7 Eu 161 -1290 -1451 -0.125
SiS2 Silicon disulfide 1 Σg 514 413 -101 1.244
KrF2 Krypton difluoride 1 Σg 449 762 313 0.589
KrF2 Krypton difluoride 2 Σu 593 -439 -1032 -1.349
KrF2 Krypton difluoride 3 Πu 235 -77 -312 -3.061
SiH2D2 silane-d2 6 B1 2183 1532 -651 1.425
SiH2D2 silane-d2 8 B2 1601 2121 520 0.755
SF5Cl sulfur chloropentafluoride 2 A1 705 458 -247 1.539
SF5Cl sulfur chloropentafluoride 3 A1 603 259 -343 2.324
SF5Cl sulfur chloropentafluoride 8 E 909 618 -291 1.472
SF5Cl sulfur chloropentafluoride 9 E 592 414 -178 1.430
SF5Cl sulfur chloropentafluoride 10 E 441 295 -146 1.497
SF5Cl sulfur chloropentafluoride 11 E 273 156 -117 1.754
HSSSH trisulfane 3 A' 480 369 -111 1.299
HSSSH trisulfane 5 A' 240 143 -97 1.683
HSSSH trisulfane 8 A" 480 376 -104 1.275
BrCl Bromine monochloride 1 Σ 441 345 -96 1.278
H3O+ hydronium cation 2 A1 954 286 -668 3.334
PO Phosphorus monoxide 1 Σ 1220 611 -609 1.997
SiBr Silicon monobromide 1 Σ 421 333 -89 1.266
SiBr+ Silicon monobromide cation 1 Σ 532 392 -141 1.359
N2H2 (E)-diazene 3 Ag 1529 1143 -386 1.338
AsCl Arsenic monochloride 1 Σ 439 357 -82 1.230
B4H10 Tetraborane(10) 11 A1 785 565 -220 1.388
B4H10 Tetraborane(10) 12 A1 559 257 -302 2.175
B4H10 Tetraborane(10) 19 A2 662 432 -230 1.533
B4H10 Tetraborane(10) 36 B2 236 349 113 0.676
BH3PH3 borane phosphine 5 A1 572 368 -204 1.554
B5H9 pentaborane9 13 B1 240 628 388 0.382
B5H9 pentaborane9 16 B2 1036 776 -260 1.335
B5H9 pentaborane9 18 B2 600 442 -158 1.357
B5H9 pentaborane9 22 E 1409 1106 -303 1.274
BBr Boron monobromide 1 Σ 677 510 -167 1.328
GeO Germanium monoxide 1 Σ 977 1452 475 0.673
OPCl Phosphorus oxychloride 1 A' 1263 977 -286 1.293
OPCl Phosphorus oxychloride 3 A' 492 197 -295 2.499
H3AlO3 Aluminum hydroxide 8 E' 655 526 -129 1.246
S2 Sulfur diatomic 1 Σg 720 484 -236 1.489
H2OH2O water dimer 6 A' 311 512 201 0.607
H2OH2O water dimer 7 A' 143 272 129 0.526
H2OH2O water dimer 8 A' 103 212 109 0.485
H2OH2O water dimer 10 A" 523 812 289 0.644
H2OH2O water dimer 11 A" 108 222 114 0.487
H2OH2O water dimer 12 A" 88 130 42 0.677
H2POH Phosphinous acid 9 A" 375 203 -172 1.849
AsN Arsenic mononitride 1 Σ 1058 457 -601 2.317
Mg2 Magnesium diatomic 1 Σg 48 30 -18 1.588
CHFCl Chlorofluoromethyl radical 6 A 540 329 -211 1.640
NH2NO Nitrosamide 4 A 1522 1221 -301 1.247
C5H6 Propellane 9 A2" 615 476 -139 1.291
BrONO2 Bromine nitrate 2 A' 1288 1001 -287 1.287
BrONO2 Bromine nitrate 5 A' 564 424 -140 1.331
BrONO2 Bromine nitrate 8 A" 728 553 -175 1.316
H2CNCN cyanamide, methylene 3 A' 2208 2994 786 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2029 408 0.799
ClSO Sulfur chloride oxide 1 A' 1163 769 -394 1.513
H2COO Dioxymethyl radical 5 A' 1241 1001 -240 1.240
H2COO Dioxymethyl radical 6 A' 908 678 -230 1.340
NNS Nitrogen sulfide 1 Σ 2048 1491 -556 1.373
SNO Nitrogen oxide sulfide 3 A' 792 476 -316 1.663
INO Nitrosyl iodide 1 A' 1785 1186 -599 1.505
INO Nitrosyl iodide 2 A' 216 328 112 0.658
INO Nitrosyl iodide 3 A' 470 89 -381 5.296
SSCl2 Thiothionyl chloride 2 A' 403 232 -171 1.737
SSCl2 Thiothionyl chloride 5 A" 377 269 -108 1.404
SFCl Sulfur chloride fluoride 2 A' 552 388 -164 1.423
SFCl Sulfur chloride fluoride 3 A' 277 181 -96 1.531
ClONO chlorine nitrite 1 A' 1715 1194 -521 1.436
ClONO chlorine nitrite 5 A' 270 203 -67 1.327
ONONO Nitrosyl nitrite 1 A1 1740 1190 -550 1.463
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.234
ONONO Nitrosyl nitrite 7 B2 1697 1142 -555 1.486
ONONO Nitrosyl nitrite 8 B2 705 551 -154 1.280