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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/SDD
Calculated values were scaled by 0.9004.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.653
C4H10O Ethoxy ethane 12 A1 240 176 -64 1.366
C4H10O Ethoxy ethane 20 A2 137 83 -54 1.648
CH3CONH2 Acetamide 20 A 259 402 143 0.644
CH3OH Methyl alcohol 12 torsion A" 200 291 91 0.686
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 623 -383 1.616
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 276 -106 1.384
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 239 -94 1.393
C2H6O2S Dimethyl sulfone 6 A1 1013 658 -355 1.540
C2H6O2S Dimethyl sulfone 7 A1 703 522 -181 1.346
C2H6O2S Dimethyl sulfone 8 A1 496 287 -209 1.729
C2H6O2S Dimethyl sulfone 9 A1 294 216 -78 1.361
C2H6O2S Dimethyl sulfone 13 A2 326 222 -104 1.466
C2H6O2S Dimethyl sulfone 18 B1 986 730 -256 1.350
C2H6O2S Dimethyl sulfone 19 B1 396 255 -141 1.551
C2H6O2S Dimethyl sulfone 20 B1 262 172 -90 1.520
C2H6O2S Dimethyl sulfone 27 B2 465 294 -171 1.584
C2H4+ Ethylene cation 4 torsion Au 84 284 200 0.296
HCN+ hydrogen cyanide cation 2 Σ 1800 1283 -517 1.403
CH3SH+ Methanethiol cation 8 A' 687 479 -208 1.433
CH2I2 Diiodomethane 3 A1 704 451 -253 1.561
CH2I2 Diiodomethane 4 A1 285 116 -169 2.451
CH2I2 Diiodomethane 9 B2 738 551 -187 1.340
CHONH2 formamide 12 torsion A" 289 513 224 0.563
CH3SCH3+ dimethyl sulfide cation 15 B1 172 94 -78 1.832
C3H6O 2-Propen-1-ol 24 A 188 96 -92 1.966
CH2ClCHO chloroacetaldehyde 15 torsion A 27 77 50 0.349
CH2ClCHO chloroacetaldehyde 15 A" 59 131 72 0.451
C3F6 hexafluoropropene 21 A" 60 29 -31 2.037
C5H8 Cyclopentene 18 torsion A' 254 107 -147 2.364
C4H8 cyclobutane 6 torsion A1 199 148 -51 1.346
C2H2N4 sym-tetrazine 18 B3u 254 387 133 0.657
N2H4 Hydrazine 7 torsion A 377 546 170 0.689
N2H4 Hydrazine 7 torsion A 377 546 170 0.689
N2H4 Hydrazine 12 B 966 665 -301 1.452
SiC silicon monocarbide 1 Σ 953 694 -260 1.374
C4H6O2 2,3-Butanedione 21 torsion Bg 240 109 -131 2.211
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 957 -434 1.454
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.851
C3O2 Carbon suboxide 7 Πu 61 144 83 0.424
HCNO fulminic acid 3 Σ 1254 865 -389 1.449
HCNO fulminic acid 5 torsion Π 224 467 243 0.479
CH3OC2H5 Ethane, methoxy- 29 A" 248 180 -68 1.378
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 710 -2368 4.334
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
P(CH3)3 trimethylphosphine 22 E 259 179 -80 1.444
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 66 -51 1.772
C2F2 difluoroacetylene 4 Πg 270 473 203 0.571
H2CS- thioformaldehyde anion 4 B1 450 223 -227 2.019
GaAs Gallium arsenide 1 Σ 209 133 -76 1.573
MgO magnesium oxide 1 Σ 775 557 -218 1.390
LiOH lithium hydroxide 3 Π 257 494 238 0.519
ZnO zinc monoxide 1 Σ 720 500 -220 1.439
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.384
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.507
CFCl2 dichlorofluoromethyl radical 2 A' 747 547 -200 1.365
CN Cyano radical 1 Σ 2042 1517 -526 1.347
C2H+ Ethynyl cation 3 Π 550 834 285 0.659
C4H9N Cyclobutylamine 21 A' 174 117 -57 1.485
SF6 Sulfur Hexafluoride 4 T1u 616 437 -179 1.409
SF6 Sulfur Hexafluoride 5 T2g 525 369 -156 1.422
SF6 Sulfur Hexafluoride 6 T2u 347 249 -98 1.392
CH2OH Hydroxymethyl radical 9 torsion A 234 340 106 0.688
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 131 -133 2.022
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 93 -265 3.836
HCCN cyanomethylene 5 Π 129 -267 -396 -0.483
SO2F2 Sulfuryl fluoride 1 A1 1269 805 -464 1.576
SO2F2 Sulfuryl fluoride 2 A1 848 633 -215 1.340
SO2F2 Sulfuryl fluoride 3 A1 544 366 -178 1.487
SO2F2 Sulfuryl fluoride 4 A1 385 268 -117 1.435
SO2F2 Sulfuryl fluoride 5 A2 388 255 -133 1.521
SO2F2 Sulfuryl fluoride 7 B1 539 329 -210 1.639
SO2F2 Sulfuryl fluoride 8 B2 1502 813 -689 1.848
SO2F2 Sulfuryl fluoride 9 B2 553 361 -192 1.531
CH3SO2NH2 methanesulfonamide 10 A' 778 571 -207 1.363
CH3SO2NH2 methanesulfonamide 11 A' 689 517 -172 1.333
CH3SO2NH2 methanesulfonamide 12 A' 533 338 -195 1.575
CH3SO2NH2 methanesulfonamide 13 A' 493 306 -187 1.609
CH3SO2NH2 methanesulfonamide 21 A" 429 308 -121 1.393
CCl carbon monochloride 1 Σ 866 616 -250 1.405
CH2CHO Vinyloxy radical 11 A" 557 801 244 0.695
CH2Cl chloromethyl radical 4 B1 402 -259 -661 -1.554
HCP+ Phosphaethyne cation 2 Σ 1282 907 -375 1.414
HCP+ Phosphaethyne cation 3 Π 718 423 -294 1.695
SO3 Sulfur trioxide 1 A1' 1065 750 -315 1.420
SO3 Sulfur trioxide 2 A2" 498 286 -212 1.739
SO3 Sulfur trioxide 3 E' 1391 878 -513 1.584
SO3 Sulfur trioxide 4 E' 530 349 -181 1.519
SeS- selenium monosulfide anion 1 Σ 466 262 -203 1.774
HClO4 perchloric acid 3 A' 1180 652 -528 1.811
HClO4 perchloric acid 4 A' 1038 156 -882 6.660
HClO4 perchloric acid 5 A' 711 115 -596 6.204
HClO4 perchloric acid 6 A' 569 78 -491 7.318
HClO4 perchloric acid 7 A' 548 61 -487 8.914
HClO4 perchloric acid 8 A' 405 48 -357 8.458
HClO4 perchloric acid 9 A" 1242 168 -1074 7.371
HClO4 perchloric acid 10 A" 576 152 -424 3.779
HClO4 perchloric acid 11 A" 408 30 -378 13.779
HClO4 perchloric acid 12 A" 191 -75 -266 -2.540
ClFO3 Perchloryl fluoride 1 A1 1061 718 -343 1.478
ClFO3 Perchloryl fluoride 2 A1 715 76 -639 9.421
ClFO3 Perchloryl fluoride 3 A1 549 50 -499 11.013
ClFO3 Perchloryl fluoride 4 E 1315 91 -1224 14.496
ClFO3 Perchloryl fluoride 5 E 589 57 -532 10.261
ClFO3 Perchloryl fluoride 6 E 405 22 -383 18.408
NH3 Ammonia 2 torsion A1 950 528 -422 1.799
H2SO4 Sulfuric acid 3 A 1136 787 -349 1.443
H2SO4 Sulfuric acid 4 A 831 613 -218 1.356
H2SO4 Sulfuric acid 5 A 548 382 -166 1.434
H2SO4 Sulfuric acid 6 A 422 311 -111 1.357
H2SO4 Sulfuric acid 7 A 379 266 -112 1.421
H2SO4 Sulfuric acid 11 B 1157 804 -353 1.439
H2SO4 Sulfuric acid 13 B 558 362 -196 1.543
H2SO4 Sulfuric acid 14 B 506 346 -160 1.462
H2SO4 Sulfuric acid 15 torsion B 288 206 -82 1.398
H2SO4 Sulfuric acid 15 torsion B 288 206 -82 1.398
SOCl2 thionyl chloride 1 A' 1251 802 -449 1.560
SOCl2 thionyl chloride 4 A' 194 145 -49 1.343
PCl3 Phosphorus trichloride 4 E 198 147 -51 1.349
H2O2 Hydrogen peroxide 4 torsion A 371 180 -191 2.056
F2SO Thionyl Fluoride 1 A' 1335 896 -439 1.491
FOOF Perfluoroperoxide 2 A 630 922 292 0.683
FOOF Perfluoroperoxide 5 B 614 950 336 0.646
SF4 Sulfur tetrafluoride 4 A1 228 147 -81 1.552
HSO3F Fluorosulfonic acid 3 A 1243 813 -430 1.529
HSO3F Fluorosulfonic acid 4 A 1150 791 -359 1.454
HSO3F Fluorosulfonic acid 7 A 562 375 -187 1.499
HSO3F Fluorosulfonic acid 8 A 551 360 -191 1.533
HSO3F Fluorosulfonic acid 9 A 518 348 -170 1.491
HSO3F Fluorosulfonic acid 10 A 409 297 -112 1.375
HSO3F Fluorosulfonic acid 11 A 390 270 -120 1.442
FNO3 Fluorine nitrate 9 torsion A" 152 97 -55 1.559
CaBr2 Calcium dibromide 3 Πu 72 38 -34 1.912
HOCl+ hypochlorous acid cation 3 A' 830 194 -636 4.279
SO2Cl2 Sulfuryl chloride 1 A1 1205 660 -545 1.827
SO2Cl2 Sulfuryl chloride 2 A1 577 408 -169 1.415
SO2Cl2 Sulfuryl chloride 3 A1 408 271 -137 1.506
SO2Cl2 Sulfuryl chloride 4 A1 218 142 -76 1.534
SO2Cl2 Sulfuryl chloride 5 A2 282 178 -104 1.585
SO2Cl2 Sulfuryl chloride 7 B1 388 247 -141 1.573
SO2Cl2 Sulfuryl chloride 8 B2 1434 745 -689 1.925
SO2Cl2 Sulfuryl chloride 9 B2 362 231 -131 1.569
N2O Nitrous oxide 2 Σ 1285 868 -417 1.481
ClSSCl Disulfur dichloride 3 A 202 144 -58 1.403
ClSSCl Disulfur dichloride 4 torsion A 95 57 -38 1.669
ClSSCl Disulfur dichloride 6 B 244 182 -62 1.342
Cl3PO Phosphoryl chloride 1 A1 1322 965 -357 1.370
Cl3PO Phosphoryl chloride 2 A1 481 359 -122 1.339
Cl3PO Phosphoryl chloride 3 A1 266 197 -69 1.351
Cl3PO Phosphoryl chloride 5 E 333 250 -83 1.335
PCl5 Phosphorus pentachloride 1 A1' 394 293 -101 1.345
PCl5 Phosphorus pentachloride 6 E' 273 199 -74 1.369
PCl5 Phosphorus pentachloride 7 E' 100 68 -32 1.477
PCl5 Phosphorus pentachloride 8 E" 282 192 -90 1.472
OClO- Chlorine dioxide anion 1 A1 790 371 -419 2.129
OClO- Chlorine dioxide anion 2 A1 418 151 -267 2.775
OClO- Chlorine dioxide anion 3 B2 823 442 -381 1.862
OClO Chlorine dioxide 1 A1 946 552 -394 1.714
OClO Chlorine dioxide 2 A1 448 251 -197 1.786
OClO Chlorine dioxide 3 B2 1110 738 -372 1.505
NO Nitric oxide 1 Σ 1876 1043 -833 1.798
S8 Octasulfur 2 A1 218 162 -56 1.345
S8 Octasulfur 9 E2 56 40 -16 1.393
S8 Octasulfur 11 E3 248 182 -66 1.364
N2O4 Dinitrogen tetroxide 3 Ag 265 388 123 0.683
N2O4 Dinitrogen tetroxide 4 torsion Au 82 58 -24 1.416
N2O3 Dinitrogen trioxide 6 A' 241 386 145 0.625
N2O3 Dinitrogen trioxide 7 A' 205 299 94 0.685
N2O3 Dinitrogen trioxide 9 torsion A" 63 111 48 0.568
SCl2 Sulfur dichloride 2 A1 208 155 -53 1.346
SF5 Sulfur pentafluoride 2 A1 633 430 -203 1.471
SF5 Sulfur pentafluoride 3 A1 554 339 -215 1.633
SF5 Sulfur pentafluoride 7 E 818 449 -369 1.820
SF5 Sulfur pentafluoride 8 E 525 299 -226 1.755
SF5 Sulfur pentafluoride 9 E 387 -262 -649 -1.479
C3O Tricarbon monoxide 5 Π 109 227 118 0.480
GaO Gallium monoxide 1 Σ 755 509 -246 1.482
NS Mononitrogen monosulfide 1 Σ 1204 413 -791 2.917
NaO2 Sodium superoxide 3 B2 333 210 -123 1.588
VO Vanadium monoxide 1 Σ 1002 528 -474 1.897
Li2O dilithium oxide 3 Πu 112 161 49 0.693
FO Oxygen monofluoride 1 Σ 1033 2 -1031 592.798
SiC2 Silicon dicarbide 3 B2 196 -365 -562 -0.537
C3 carbon trimer 3 Πu 63 302 238 0.210
LiO2 Lithium dioxide 3 B2 509 263 -245 1.932
MgOH magnesium hydroxide 3 torsion Π 188 477 289 0.394
PO2 Phosphorus dioxide 3 B2 1328 922 -405 1.440
CaOH Calcium monohydroxide 3 Π 353 530 177 0.666
C4 Carbon tetramer 4 Πg 323 481 158 0.671
NCl nitrogen monochloride 1 Σ 817 22 -795 36.734
AlS Aluminum sulfide 1 Σ 610 376 -234 1.623
CP Carbon monophosphide 1 Σ 1226 846 -380 1.449
S3- Sulfur trimer anion 3 B2 594 -299 -894 -1.985
S3 Sulfur trimer 2 A1 281 195 -86 1.443
S3 Sulfur trimer 3 B2 680 459 -221 1.483
SeBr Selenium monobromide 1 Σ 316 128 -188 2.475
BH3CO Borane carbonyl 4 A1 691 507 -184 1.362
NI3 Nitrogen triiodide 1 A1 279 189 -90 1.480
NI3 Nitrogen triiodide 3 E 354 700 346 0.506
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 209 -204 1.976
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 278 -151 1.544
Fe(CO)5 Iron pentacarbonyl 13 E' 474 344 -131 1.381
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -49 -123 -1.518
Fe(CO)5 Iron pentacarbonyl 17 E" 375 270 -105 1.389
H2S2 Disulfane 4 torsion A 417 300 -117 1.389
F3PO Phosphoryl fluoride 5 E 482 355 -127 1.357
HSiBr monobromosilylene 3 A' 413 296 -117 1.396
FSSF Difluorodisulfane 2 A 615 397 -218 1.550
FSSF Difluorodisulfane 3 A 301 199 -102 1.510
FSSF Difluorodisulfane 4 torsion A 183 110 -73 1.663
SiH2D2 silane-d2 6 B1 2183 1491 -692 1.464
SiH2D2 silane-d2 8 B2 1601 2064 463 0.776
SF5Cl sulfur chloropentafluoride 5 B1 504 351 -153 1.436
SF5Cl sulfur chloropentafluoride 9 E 592 412 -180 1.438
SF5Cl sulfur chloropentafluoride 10 E 441 302 -139 1.461
SF5Cl sulfur chloropentafluoride 11 E 273 184 -89 1.486
H3PO Phosphine oxide 3 A1 1144 820 -324 1.395
HSSSH trisulfane 5 A' 240 161 -79 1.489
SiCl Clorosilylidyne 1 Σ 531 395 -136 1.344
NBr nitrogen monobromide 1 Σ 682 14 -668 48.165
H3O+ hydronium cation 2 A1 954 632 -322 1.510
PO Phosphorus monoxide 1 Σ 1220 652 -568 1.870
AlO Aluminum monoxide 1 Σ 965 655 -311 1.475
Br3- tribromide anion 2 Σu 214 153 -61 1.398
HS2 Thiosulfeno radical 3 A' 596 329 -267 1.811
ClONO2 Chlorine nitrate 9 torsion A" 124 86 -38 1.443
IO Iodine monoxide 1 Σ 681 1 -680 642.423
SiBr Silicon monobromide 1 Σ 421 295 -126 1.427
GeF Germanium monofluoride 1 Σ 809 551 -258 1.468
ClO Monochlorine monoxide 1 Σ 843 2 -841 534.328
SCl sulfur monochloride 1 Σ 577 61 -516 9.486
BrO Bromine monoxide 1 Σ 716 1 -715 712.962
BrO+ Bromine monoxide cation 1 Σ 840 293 -547 2.871
PCl phosphorus chloride 1 Σ 547 374 -173 1.461
AsCl Arsenic monochloride 1 Σ 439 327 -112 1.342
B4H10 Tetraborane(10) 11 A1 785 456 -329 1.722
B4H10 Tetraborane(10) 12 A1 559 215 -344 2.604
B4H10 Tetraborane(10) 18 A2 737 541 -196 1.364
B4H10 Tetraborane(10) 19 A2 662 377 -285 1.757
B4H10 Tetraborane(10) 36 B2 236 57 -179 4.127
FSN Thiazyl fluoride 1 A' 1372 944 -428 1.454
BH3PH3 borane phosphine 5 A1 572 244 -328 2.346
BH3PH3 borane phosphine 12 E 447 329 -118 1.359
AlCN Aluminum monocyanide 3 Π 132 219 87 0.602
B5H9 pentaborane9 13 B1 240 586 346 0.410
B5H9 pentaborane9 16 B2 1036 747 -289 1.386
B5H9 pentaborane9 18 B2 600 370 -230 1.624
B5H9 pentaborane9 22 E 1409 1041 -368 1.354
BCl boron monochloride 1 Σ 829 607 -222 1.366
AlP Aluminum monophosphide 1 Σ 457 297 -160 1.541
SSO Disulfur monoxide 2 A' 679 481 -198 1.411
OBrO Bromine dioxide radical 1 A1 799 576 -224 1.388
OBrO Bromine dioxide radical 2 A1 312 221 -91 1.412
OPCl Phosphorus oxychloride 3 A' 492 253 -239 1.943
H3AlO3 Aluminum hydroxide 8 E' 655 297 -358 2.205
AlBr Aluminum monobromide 1 Σ 375 266 -110 1.412
S2N2 Disulfur dinitride 4 B2u 790 448 -341 1.761
S2N2 Disulfur dinitride 6 B3u 474 330 -144 1.435
H2OH2O water dimer 8 A' 103 184 81 0.559
H2OH2O water dimer 11 A" 108 174 66 0.619
F3- trifluoride anion 2 Σu 550 227 -323 2.428
H2POH Phosphinous acid 9 A" 375 253 -123 1.486
H2NN Isodiazene 1 A1 2862 3296 434 0.868
H2NN Isodiazene 5 B2 2805 3409 605 0.823
Mg2 Magnesium diatomic 1 Σg 48 4 -44 13.555
Al2 Aluminum diatomic 1 Σg 284 208 -76 1.366
CHFCl Chlorofluoromethyl radical 6 A 540 351 -189 1.537
HNB hydrogen nitrogen boron 3 Π 433 644 211 0.672
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2251 630 0.720
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.455
H2COO Dioxymethyl radical 6 A' 908 434 -474 2.090
NNS Nitrogen sulfide 2 Σ 752 350 -402 2.150
SNO Nitrogen oxide sulfide 3 A' 792 391 -401 2.027
ONNO NO dimer 2 A1 239 514 275 0.466
ONNO NO dimer 3 A1 135 346 212 0.388
ONNO NO dimer 4 torsion A2 117 -106 -223 -1.108
ONNO NO dimer 6 B2 429 823 394 0.521
INO Nitrosyl iodide 2 A' 216 504 288 0.429
INO Nitrosyl iodide 3 A' 470 248 -222 1.892
SSCl2 Thiothionyl chloride 1 A' 699 378 -321 1.848
SSCl2 Thiothionyl chloride 2 A' 403 280 -123 1.438
AlNC Aluminum isocyanide 3 Π 100 241 141 0.415
ClONO chlorine nitrite 4 A' 406 598 192 0.678
ONONO Nitrosyl nitrite 9 B2 380 651 271 0.584
NSO sulfinyl amidogen 2 A' 1010 489 -521 2.067