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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 HF/CEP-121G
Calculated values were scaled by 0.9125.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 166 53 0.681
C4H10O Ethoxy ethane 12 A1 240 177 -63 1.357
C4H10O Ethoxy ethane 20 A2 137 81 -56 1.687
CH3OH Methyl alcohol 12 torsion A" 200 301 101 0.663
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 649 -357 1.551
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 271 -111 1.411
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 230 -78 1.340
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.451
C2H6O2S Dimethyl sulfone 6 A1 1013 668 -345 1.517
C2H6O2S Dimethyl sulfone 7 A1 703 527 -176 1.333
C2H6O2S Dimethyl sulfone 8 A1 496 270 -226 1.836
C2H6O2S Dimethyl sulfone 9 A1 294 209 -85 1.408
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.570
C2H6O2S Dimethyl sulfone 18 B1 986 707 -279 1.394
C2H6O2S Dimethyl sulfone 19 B1 396 243 -153 1.630
C2H6O2S Dimethyl sulfone 20 B1 262 154 -108 1.703
C2H6O2S Dimethyl sulfone 27 B2 465 274 -191 1.694
C2H4+ Ethylene cation 4 torsion Au 84 292 208 0.288
HCN+ hydrogen cyanide cation 2 Σ 1800 1244 -556 1.446
CH3SH+ Methanethiol cation 8 A' 687 519 -168 1.324
CH2I2 Diiodomethane 3 A1 704 459 -245 1.533
CH2I2 Diiodomethane 4 A1 285 118 -167 2.424
CHONH2 formamide 12 torsion A" 289 495 206 0.584
HNCO Isocyanic acid 5 A' 577 255 -322 2.264
CH3SCH3+ dimethyl sulfide cation 15 B1 172 95 -77 1.819
CH3COOCH3 methyl acetate 27 torsion A" 110 82 -28 1.338
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.906
CH2ClCHO chloroacetaldehyde 15 torsion A 27 67 40 0.405
CH2ClCHO chloroacetaldehyde 15 A" 59 126 67 0.469
C5H12 Pentane 23 A2 131 95 -36 1.384
C3F6 hexafluoropropene 21 A" 60 32 -28 1.879
C4H9N Pyrrolidine 36 A" 65 23 -42 2.804
C5H8 Cyclopentene 18 torsion A' 254 122 -132 2.081
KCN Potassium cyanide 3 A' 139 93 -46 1.495
C2H2N4 sym-tetrazine 18 B3u 254 383 129 0.664
SiC silicon monocarbide 1 Σ 953 669 -284 1.425
C4H6O2 2,3-Butanedione 21 torsion Bg 240 103 -137 2.329
C4H2 Diacetylene 6 Πg 627 1433 806 0.437
C4H2 Diacetylene 7 Πg 482 744 262 0.648
C4H2 Diacetylene 8 Πu 630 1027 397 0.614
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 968 -423 1.437
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 21 A" 162 47 -115 3.417
C3O2 Carbon suboxide 7 Πu 61 169 108 0.360
HCNO fulminic acid 3 Σ 1254 853 -401 1.470
HCNO fulminic acid 5 torsion Π 224 442 218 0.507
CH3OC2H5 Ethane, methoxy- 29 A" 248 180 -68 1.379
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 721 -2358 4.270
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
P(CH3)3 trimethylphosphine 22 E 259 181 -78 1.432
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 73 -44 1.612
C2F2 difluoroacetylene 4 Πg 270 460 190 0.587
H2CS- thioformaldehyde anion 4 B1 450 95 -355 4.757
CH3SiH3 methyl silane 6 torsion A2 187 132 -55 1.414
HCCCN Cyanoacetylene 5 Π 663 951 288 0.697
C4H6O Cyclobutanone 13 A2 909 691 -218 1.316
CaO Calcium monoxide 1 Σ 723 459 -263 1.573
MgO magnesium oxide 1 Σ 775 553 -222 1.400
LiOH lithium hydroxide 3 Π 257 490 233 0.524
ZnO zinc monoxide 1 Σ 720 509 -211 1.415
SiF2 Silicon difluoride 2 A1 278 210 -68 1.326
SiF2+ Silicon difluoride cation 2 A1 350 237 -113 1.476
GeH3CH3 methyl germane 6 A2 157 111 -46 1.416
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 118 -53 1.446
CN Cyano radical 1 Σ 2042 1496 -546 1.365
C2H+ Ethynyl cation 3 Π 550 842 292 0.653
CH3 Methyl radical 2 torsion A2" 606 427 -179 1.419
C4H9N Cyclobutylamine 21 A' 174 127 -47 1.374
SF6 Sulfur Hexafluoride 4 T1u 616 419 -197 1.470
SF6 Sulfur Hexafluoride 5 T2g 525 349 -176 1.503
SF6 Sulfur Hexafluoride 6 T2u 347 243 -104 1.430
CH2OH Hydroxymethyl radical 9 torsion A 234 353 119 0.662
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 136 -128 1.942
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 94 -264 3.792
HCCN cyanomethylene 5 Π 129 -289 -418 -0.446
SO2F2 Sulfuryl fluoride 1 A1 1269 759 -510 1.672
SO2F2 Sulfuryl fluoride 2 A1 848 563 -285 1.507
SO2F2 Sulfuryl fluoride 3 A1 544 331 -213 1.646
SO2F2 Sulfuryl fluoride 4 A1 385 239 -146 1.608
SO2F2 Sulfuryl fluoride 5 A2 388 228 -160 1.704
SO2F2 Sulfuryl fluoride 7 B1 539 294 -245 1.835
SO2F2 Sulfuryl fluoride 8 B2 1502 662 -840 2.269
SO2F2 Sulfuryl fluoride 9 B2 553 318 -235 1.739
CH3SO2NH2 methanesulfonamide 12 A' 533 309 -224 1.728
CH3SO2NH2 methanesulfonamide 13 A' 493 279 -214 1.765
CH3SO2NH2 methanesulfonamide 14 A' 318 224 -94 1.418
CH3SO2NH2 methanesulfonamide 20 A" 960 713 -247 1.346
CH3SO2NH2 methanesulfonamide 21 A" 429 284 -145 1.512
CHCl2 dichloromethyl radical 4 A' 190 273 83 0.695
CH2Cl chloromethyl radical 4 B1 402 -301 -703 -1.336
HCP+ Phosphaethyne cation 2 Σ 1282 870 -412 1.473
HCP+ Phosphaethyne cation 3 Π 718 285 -432 2.517
SO2 Sulfur dioxide 3 B2 1362 985 -376 1.382
SO3 Sulfur trioxide 1 A1' 1065 695 -370 1.533
SO3 Sulfur trioxide 2 A2" 498 261 -237 1.909
SO3 Sulfur trioxide 3 E' 1391 773 -618 1.799
SO3 Sulfur trioxide 4 E' 530 300 -230 1.764
SeS- selenium monosulfide anion 1 Σ 466 285 -180 1.632
HClO4 perchloric acid 3 A' 1180 699 -481 1.689
HClO4 perchloric acid 4 A' 1038 182 -856 5.700
HClO4 perchloric acid 5 A' 711 139 -572 5.101
HClO4 perchloric acid 6 A' 569 94 -475 6.052
HClO4 perchloric acid 7 A' 548 65 -483 8.392
HClO4 perchloric acid 8 A' 405 36 -369 11.357
HClO4 perchloric acid 9 A" 1242 209 -1033 5.950
HClO4 perchloric acid 10 A" 576 203 -373 2.841
HClO4 perchloric acid 11 A" 408 44 -364 9.242
HClO4 perchloric acid 12 A" 191 -39 -230 -4.842
ClFO3 Perchloryl fluoride 1 A1 1061 767 -294 1.383
ClFO3 Perchloryl fluoride 2 A1 715 73 -642 9.749
ClFO3 Perchloryl fluoride 3 A1 549 62 -487 8.796
ClFO3 Perchloryl fluoride 4 E 1315 105 -1210 12.580
ClFO3 Perchloryl fluoride 5 E 589 51 -538 11.478
ClFO3 Perchloryl fluoride 6 E 405 31 -374 13.055
PF5 Phosphorus pentafluoride 6 E' 533 405 -128 1.315
PF5 Phosphorus pentafluoride 7 torsion E' 174 121 -53 1.434
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.350
NH3 Ammonia 2 torsion A1 950 654 -296 1.452
H2SO4 Sulfuric acid 3 A 1136 739 -396 1.536
H2SO4 Sulfuric acid 4 A 831 551 -280 1.509
H2SO4 Sulfuric acid 5 A 548 350 -198 1.566
H2SO4 Sulfuric acid 6 A 422 306 -115 1.377
H2SO4 Sulfuric acid 7 A 379 234 -145 1.619
H2SO4 Sulfuric acid 11 B 1157 751 -406 1.540
H2SO4 Sulfuric acid 13 B 558 318 -240 1.753
H2SO4 Sulfuric acid 14 B 506 312 -194 1.621
SOCl2 thionyl chloride 1 A' 1251 698 -553 1.793
H2O2 Hydrogen peroxide 4 torsion A 371 121 -250 3.075
HN3+ Hydrazoic acid cation 2 A' 1850 1349 -501 1.372
MgF2 Magnesium fluoride 3 Πu 165 125 -40 1.325
F2SO Thionyl Fluoride 1 A' 1335 825 -510 1.618
F2SO Thionyl Fluoride 3 A' 530 382 -148 1.388
F2SO Thionyl Fluoride 4 A' 378 281 -97 1.343
F2SO Thionyl Fluoride 6 A" 393 277 -116 1.417
FOOF Perfluoroperoxide 2 A 630 960 330 0.657
FOOF Perfluoroperoxide 5 B 614 977 363 0.629
SF4 Sulfur tetrafluoride 3 A1 532 397 -135 1.341
SF4 Sulfur tetrafluoride 4 A1 228 135 -93 1.690
HSO3F Fluorosulfonic acid 3 A 1243 746 -497 1.666
HSO3F Fluorosulfonic acid 4 A 1150 733 -417 1.568
HSO3F Fluorosulfonic acid 5 A 896 670 -226 1.337
HSO3F Fluorosulfonic acid 6 A 823 555 -268 1.482
HSO3F Fluorosulfonic acid 7 A 562 342 -220 1.643
HSO3F Fluorosulfonic acid 8 A 551 322 -229 1.709
HSO3F Fluorosulfonic acid 9 A 518 311 -207 1.665
HSO3F Fluorosulfonic acid 10 A 409 287 -122 1.425
HSO3F Fluorosulfonic acid 11 A 390 239 -151 1.630
FNO3 Fluorine nitrate 9 torsion A" 152 99 -53 1.530
CaBr2 Calcium dibromide 3 Πu 72 50 -22 1.436
HOCl+ hypochlorous acid cation 3 A' 830 396 -434 2.095
SO2Cl2 Sulfuryl chloride 1 A1 1205 570 -635 2.113
SO2Cl2 Sulfuryl chloride 2 A1 577 415 -162 1.390
SO2Cl2 Sulfuryl chloride 3 A1 408 254 -154 1.603
SO2Cl2 Sulfuryl chloride 4 A1 218 153 -65 1.428
SO2Cl2 Sulfuryl chloride 5 A2 282 183 -99 1.543
SO2Cl2 Sulfuryl chloride 7 B1 388 246 -142 1.575
SO2Cl2 Sulfuryl chloride 8 B2 1434 636 -798 2.255
SO2Cl2 Sulfuryl chloride 9 B2 362 231 -131 1.564
CaBr Calcium monobromide 1 Σ 284 211 -73 1.345
N2O Nitrous oxide 2 Σ 1285 854 -431 1.504
N2O Nitrous oxide 3 Π 589 392 -197 1.504
ClSSCl Disulfur dichloride 4 torsion A 95 67 -28 1.427
Cl3PO Phosphoryl chloride 1 A1 1322 880 -442 1.502
Cl3PO Phosphoryl chloride 5 E 333 246 -87 1.355
PCl5 Phosphorus pentachloride 6 E' 273 206 -67 1.324
PCl5 Phosphorus pentachloride 7 E' 100 70 -30 1.423
PCl5 Phosphorus pentachloride 8 E" 282 199 -83 1.414
OClO- Chlorine dioxide anion 1 A1 790 396 -394 1.997
OClO- Chlorine dioxide anion 2 A1 418 170 -248 2.465
OClO- Chlorine dioxide anion 3 B2 823 486 -337 1.693
OClO Chlorine dioxide 1 A1 946 627 -319 1.509
OClO Chlorine dioxide 2 A1 448 263 -185 1.702
OClO Chlorine dioxide 3 B2 1110 807 -303 1.376
NO Nitric oxide 1 Σ 1876 1064 -812 1.763
N2O4 Dinitrogen tetroxide 3 Ag 265 397 132 0.668
N2O4 Dinitrogen tetroxide 4 torsion Au 82 39 -43 2.083
N2O3 Dinitrogen trioxide 6 A' 241 406 165 0.594
N2O3 Dinitrogen trioxide 7 A' 205 314 109 0.652
N2O3 Dinitrogen trioxide 9 torsion A" 63 100 37 0.633
SF5 Sulfur pentafluoride 2 A1 633 431 -202 1.468
SF5 Sulfur pentafluoride 3 A1 554 326 -228 1.698
SF5 Sulfur pentafluoride 7 E 818 472 -346 1.732
SF5 Sulfur pentafluoride 8 E 525 289 -235 1.813
SF5 Sulfur pentafluoride 9 E 387 -246 -634 -1.571
C3O Tricarbon monoxide 5 Π 109 271 162 0.402
GaO Gallium monoxide 1 Σ 755 565 -190 1.336
NS Mononitrogen monosulfide 1 Σ 1204 405 -799 2.970
NaO2 Sodium superoxide 3 B2 333 227 -106 1.464
VO Vanadium monoxide 1 Σ 1002 552 -450 1.814
Li2O dilithium oxide 3 Πu 112 180 68 0.621
FO Oxygen monofluoride 1 Σ 1033 2 -1031 648.839
SiC2 Silicon dicarbide 3 B2 196 -390 -586 -0.504
C3 carbon trimer 3 Πu 63 373 309 0.170
LiO2 Lithium dioxide 3 B2 509 309 -200 1.646
MgOH magnesium hydroxide 3 torsion Π 188 484 296 0.388
PO2 Phosphorus dioxide 1 A1 1076 791 -285 1.360
PO2 Phosphorus dioxide 3 B2 1328 869 -459 1.528
CaOH Calcium monohydroxide 3 Π 353 621 268 0.569
C4 Carbon tetramer 4 Πg 323 481 158 0.672
NCl nitrogen monochloride 1 Σ 817 12 -805 68.910
AlS Aluminum sulfide 1 Σ 610 382 -228 1.598
CP Carbon monophosphide 1 Σ 1226 820 -406 1.496
S3- Sulfur trimer anion 3 B2 594 -217 -811 -2.737
S3 Sulfur trimer 2 A1 281 206 -75 1.362
SeBr Selenium monobromide 1 Σ 316 138 -177 2.283
BH3CO Borane carbonyl 4 A1 691 490 -201 1.410
NI3 Nitrogen triiodide 1 A1 279 189 -90 1.475
NI3 Nitrogen triiodide 2 A1 146 96 -50 1.520
NI3 Nitrogen triiodide 3 E 354 703 349 0.503
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 204 -209 2.022
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 269 -160 1.593
Fe(CO)5 Iron pentacarbonyl 12 E' 543 408 -134 1.329
Fe(CO)5 Iron pentacarbonyl 13 E' 474 351 -123 1.351
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -35 -110 -2.107
Fe(CO)5 Iron pentacarbonyl 17 E" 375 264 -111 1.420
F3PO Phosphoryl fluoride 1 A1 1417 1019 -398 1.391
F3PO Phosphoryl fluoride 2 A1 873 662 -211 1.318
F3PO Phosphoryl fluoride 5 E 482 341 -141 1.415
F3PO Phosphoryl fluoride 6 E 336 242 -94 1.388
AlCl Aluminum monochloride 1 Σ 478 356 -121 1.340
FSSF Difluorodisulfane 2 A 615 461 -154 1.335
FSSF Difluorodisulfane 3 A 301 207 -94 1.453
FSSF Difluorodisulfane 4 torsion A 183 119 -64 1.542
XeF4 Xenon tetrafluoride 5 B2u 216 159 -57 1.361
XeF4 Xenon tetrafluoride 7 Eu 161 120 -41 1.342
SiH2D2 silane-d2 6 B1 2183 1507 -676 1.449
SiH2D2 silane-d2 8 B2 1601 2085 484 0.768
SF5Cl sulfur chloropentafluoride 3 A1 603 456 -146 1.321
SF5Cl sulfur chloropentafluoride 5 B1 504 338 -166 1.492
SF5Cl sulfur chloropentafluoride 9 E 592 397 -195 1.490
SF5Cl sulfur chloropentafluoride 10 E 441 300 -141 1.469
SF5Cl sulfur chloropentafluoride 11 E 273 189 -84 1.448
H3PO Phosphine oxide 3 A1 1144 779 -365 1.469
HSSSH trisulfane 5 A' 240 172 -68 1.394
SiCl Clorosilylidyne 1 Σ 531 401 -130 1.325
NBr nitrogen monobromide 1 Σ 682 9 -674 79.058
H3O+ hydronium cation 2 A1 954 583 -371 1.637
PO Phosphorus monoxide 1 Σ 1220 598 -622 2.040
AlO Aluminum monoxide 1 Σ 965 631 -334 1.529
Br3- tribromide anion 2 Σu 214 157 -57 1.360
HS2 Thiosulfeno radical 3 A' 596 419 -178 1.424
ClONO2 Chlorine nitrate 9 torsion A" 124 93 -31 1.336
IO Iodine monoxide 1 Σ 681 1 -680 566.184
GeF Germanium monofluoride 1 Σ 809 551 -259 1.470
ClO Monochlorine monoxide 1 Σ 843 1 -841 778.156
SCl sulfur monochloride 1 Σ 577 314 -263 1.838
BrO Bromine monoxide 1 Σ 716 1 -715 552.155
BrO+ Bromine monoxide cation 1 Σ 840 302 -538 2.777
PCl phosphorus chloride 1 Σ 547 407 -140 1.345
AsCl Arsenic monochloride 1 Σ 439 329 -110 1.332
B4H10 Tetraborane(10) 11 A1 785 452 -333 1.738
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.624
B4H10 Tetraborane(10) 18 A2 737 560 -177 1.316
B4H10 Tetraborane(10) 19 A2 662 386 -276 1.717
B4H10 Tetraborane(10) 36 B2 236 53 -183 4.491
Cl3- trichloride anion 2 Σu 327 240 -87 1.364
FSN Thiazyl fluoride 1 A' 1372 908 -464 1.511
BH3PH3 borane phosphine 5 A1 572 275 -297 2.083
BH3PH3 borane phosphine 12 E 447 332 -115 1.346
AlCN Aluminum monocyanide 3 Π 132 204 72 0.646
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 764 -272 1.357
B5H9 pentaborane9 18 B2 600 389 -211 1.543
B5H9 pentaborane9 22 E 1409 1062 -347 1.327
CaS Calcium sulfide 1 Σ 459 318 -140 1.441
AlP Aluminum monophosphide 1 Σ 457 302 -155 1.511
SSO Disulfur monoxide 1 A' 1166 867 -299 1.345
OBrO Bromine dioxide radical 1 A1 799 590 -210 1.356
OBrO Bromine dioxide radical 2 A1 312 225 -87 1.387
OPCl Phosphorus oxychloride 3 A' 492 261 -231 1.882
AlBr Aluminum monobromide 1 Σ 375 285 -91 1.318
AlN Aluminum nitride 1 Σ 747 525 -222 1.423
S2N2 Disulfur dinitride 4 B2u 790 473 -317 1.671
S2N2 Disulfur dinitride 6 B3u 474 308 -166 1.539
F3- trifluoride anion 2 Σu 550 -59 -609 -9.258
H2POH Phosphinous acid 9 A" 375 249 -127 1.510
H2NN Isodiazene 1 A1 2862 3303 441 0.867
H2NN Isodiazene 5 B2 2805 3423 618 0.819
Mg2 Magnesium diatomic 1 Σg 48 3 -45 19.133
CHFCl Chlorofluoromethyl radical 6 A 540 361 -179 1.496
ClS2 Sulfur chloride 1 A' 662 416 -246 1.590
HNB hydrogen nitrogen boron 3 Π 433 635 203 0.681
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
H2CNCN cyanamide, methylene 3 A' 2208 2968 760 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2240 619 0.724
ClSO Sulfur chloride oxide 1 A' 1163 606 -557 1.918
C2H3NO Nitrosoethylene 11 A' 490 341 -149 1.436
H2COO Dioxymethyl radical 6 A' 908 462 -446 1.966
NNS Nitrogen sulfide 2 Σ 752 322 -430 2.335
SNO Nitrogen oxide sulfide 3 A' 792 394 -398 2.010
ONNO NO dimer 2 A1 239 540 301 0.443
ONNO NO dimer 3 A1 135 357 222 0.377
ONNO NO dimer 4 torsion A2 117 -152 -269 -0.771
ONNO NO dimer 6 B2 429 827 398 0.519
INO Nitrosyl iodide 2 A' 216 513 297 0.421
INO Nitrosyl iodide 3 A' 470 257 -213 1.826
SSCl2 Thiothionyl chloride 1 A' 699 394 -305 1.776
AlNC Aluminum isocyanide 3 Π 100 242 142 0.412
ClONO chlorine nitrite 4 A' 406 629 223 0.646
HSO3 Hydroxysulfonyl radical 3 A 1296 718 -578 1.805
HSO3 Hydroxysulfonyl radical 4 A 1097 614 -484 1.788
HSO3 Hydroxysulfonyl radical 5 A 759 402 -357 1.887
HSO3 Hydroxysulfonyl radical 6 A 538 314 -225 1.717
ONONO Nitrosyl nitrite 9 B2 380 665 285 0.572
NSO sulfinyl amidogen 2 A' 1010 494 -516 2.043