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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/6-31G
Calculated values were scaled by 0.9029.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
C4H10O Ethoxy ethane 12 A1 240 178 -62 1.351
C4H10O Ethoxy ethane 20 A2 137 86 -51 1.590
CH3CONH2 Acetamide 20 A 259 411 152 0.629
CH3OH Methyl alcohol 12 torsion A" 200 298 98 0.671
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 644 -362 1.562
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 270 -112 1.412
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 222 -86 1.387
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 213 -120 1.560
C2H6O2S Dimethyl sulfone 6 A1 1013 689 -324 1.470
C2H6O2S Dimethyl sulfone 8 A1 496 302 -194 1.643
C2H6O2S Dimethyl sulfone 9 A1 294 219 -75 1.344
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.569
C2H6O2S Dimethyl sulfone 19 B1 396 255 -141 1.555
C2H6O2S Dimethyl sulfone 20 B1 262 158 -104 1.658
C2H6O2S Dimethyl sulfone 27 B2 465 283 -182 1.643
C2H4+ Ethylene cation 4 torsion Au 84 287 203 0.293
CH3NH2 methyl amine 9 A' 780 575 -205 1.357
CH3SH+ Methanethiol cation 8 A' 687 496 -191 1.384
CH3CH2NH2 Ethylamine 13 A' 773 578 -195 1.338
CHONH2 formamide 12 torsion A" 289 523 235 0.552
HNCO Isocyanic acid 4 A' 777 581 -196 1.337
HNCO Isocyanic acid 5 A' 577 302 -276 1.914
CH3SCH3+ dimethyl sulfide cation 15 B1 172 99 -73 1.740
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.343
CH3COCH2CH3 2-Butanone 33 torsion A" 87 31 -56 2.833
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.898
CH2ClCHO chloroacetaldehyde 15 torsion A 27 57 30 0.473
CH2ClCHO chloroacetaldehyde 15 A" 59 126 67 0.468
CHSNH2 thioformamide 12 A" 393 563 170 0.698
C3F6 hexafluoropropene 21 A" 60 29 -31 2.042
C5H8 Cyclopentene 18 torsion A' 254 103 -151 2.459
C4H8 cyclobutane 6 torsion A1 199 145 -54 1.370
C2H2N4 sym-tetrazine 18 B3u 254 392 138 0.648
N2H4 Hydrazine 7 torsion A 377 555 178 0.679
N2H4 Hydrazine 7 torsion A 377 555 178 0.679
N2H4 Hydrazine 12 B 966 659 -307 1.467
SiC silicon monocarbide 1 Σ 953 683 -270 1.395
C4H6O2 2,3-Butanedione 21 torsion Bg 240 107 -133 2.250
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 981 -410 1.418
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.579
C3O2 Carbon suboxide 7 Πu 61 125 64 0.490
HCNO fulminic acid 3 Σ 1254 906 -348 1.385
HCNO fulminic acid 5 torsion Π 224 458 234 0.489
CH3OC2H5 Ethane, methoxy- 29 A" 248 181 -67 1.369
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 754 -2325 4.084
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
HCCBr bromoacetylene 4 Π 618 951 333 0.650
P(CH3)3 trimethylphosphine 22 E 259 180 -79 1.437
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 70 -47 1.672
H2CS- thioformaldehyde anion 4 B1 450 164 -286 2.745
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 520 183 0.648
CaO Calcium monoxide 1 Σ 723 350 -373 2.067
MgO magnesium oxide 1 Σ 775 564 -211 1.375
LiOH lithium hydroxide 3 Π 257 443 186 0.580
ZnO zinc monoxide 1 Σ 720 509 -211 1.414
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.385
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.496
CFCl2 dichlorofluoromethyl radical 2 A' 747 550 -197 1.358
C2H+ Ethynyl cation 3 Π 550 843 294 0.652
CH3 Methyl radical 2 torsion A2" 606 438 -168 1.383
SF6 Sulfur Hexafluoride 4 T1u 616 434 -182 1.420
SF6 Sulfur Hexafluoride 5 T2g 525 363 -162 1.447
SF6 Sulfur Hexafluoride 6 T2u 347 247 -100 1.405
CH2OH Hydroxymethyl radical 9 torsion A 234 344 110 0.680
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 127 -137 2.077
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 90 -268 3.997
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 351 108 0.692
HCCN cyanomethylene 5 Π 129 -267 -396 -0.483
SO2F2 Sulfuryl fluoride 1 A1 1269 837 -432 1.517
SO2F2 Sulfuryl fluoride 2 A1 848 619 -229 1.370
SO2F2 Sulfuryl fluoride 3 A1 544 354 -190 1.538
SO2F2 Sulfuryl fluoride 4 A1 385 255 -130 1.509
SO2F2 Sulfuryl fluoride 5 A2 388 242 -146 1.605
SO2F2 Sulfuryl fluoride 7 B1 539 314 -225 1.717
SO2F2 Sulfuryl fluoride 8 B2 1502 769 -733 1.953
SO2F2 Sulfuryl fluoride 9 B2 553 345 -208 1.601
CH3SO2NH2 methanesulfonamide 12 A' 533 329 -204 1.618
CH3SO2NH2 methanesulfonamide 13 A' 493 302 -191 1.634
CH3SO2NH2 methanesulfonamide 14 A' 318 233 -85 1.362
CH3SO2NH2 methanesulfonamide 21 A" 429 294 -135 1.457
HO2 Hydroperoxy radical 3 A' 1098 810 -287 1.354
CCl carbon monochloride 1 Σ 866 624 -242 1.387
CBr Carbon monobromide 1 Σ 720 506 -214 1.423
CH2CHO Vinyloxy radical 11 A" 557 802 245 0.694
CH2Cl chloromethyl radical 4 B1 402 -235 -637 -1.707
HCP+ Phosphaethyne cation 2 Σ 1282 872 -410 1.470
HCP+ Phosphaethyne cation 3 Π 718 371 -346 1.931
SO3 Sulfur trioxide 1 A1' 1065 729 -336 1.461
SO3 Sulfur trioxide 2 A2" 498 277 -221 1.800
SO3 Sulfur trioxide 3 E' 1391 836 -555 1.664
SO3 Sulfur trioxide 4 E' 530 325 -205 1.631
C2Cl2 dichloroacetylene 4 Πg 333 548 215 0.607
HClO4 perchloric acid 3 A' 1180 693 -487 1.702
HClO4 perchloric acid 4 A' 1038 172 -866 6.038
HClO4 perchloric acid 5 A' 711 127 -584 5.595
HClO4 perchloric acid 6 A' 569 92 -477 6.173
HClO4 perchloric acid 7 A' 548 70 -478 7.778
HClO4 perchloric acid 8 A' 405 60 -345 6.779
HClO4 perchloric acid 9 A" 1242 203 -1039 6.106
HClO4 perchloric acid 10 A" 576 183 -393 3.143
HClO4 perchloric acid 11 A" 408 50 -358 8.172
HClO4 perchloric acid 12 A" 191 -115 -306 -1.662
SiO2 silicon dioxide 3 Πu 273 202 -71 1.351
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.350
NH3 Ammonia 2 torsion A1 950 540 -410 1.759
H2SO4 Sulfuric acid 3 A 1136 789 -347 1.440
H2SO4 Sulfuric acid 4 A 831 607 -225 1.370
H2SO4 Sulfuric acid 5 A 548 368 -180 1.490
H2SO4 Sulfuric acid 6 A 422 298 -124 1.417
H2SO4 Sulfuric acid 7 A 379 249 -130 1.523
H2SO4 Sulfuric acid 11 B 1157 790 -367 1.465
H2SO4 Sulfuric acid 13 B 558 338 -220 1.649
H2SO4 Sulfuric acid 14 B 506 325 -181 1.557
SOCl2 thionyl chloride 1 A' 1251 748 -503 1.672
SOCl2 thionyl chloride 6 A" 284 213 -71 1.331
H2O2 Hydrogen peroxide 4 torsion A 371 59 -312 6.320
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.407
F2SO Thionyl Fluoride 1 A' 1335 856 -479 1.559
F2SO Thionyl Fluoride 3 A' 530 395 -135 1.341
F2SO Thionyl Fluoride 6 A" 393 283 -110 1.387
FOOF Perfluoroperoxide 5 B 614 934 320 0.658
SF4 Sulfur tetrafluoride 4 A1 228 128 -100 1.784
BeBr2 Beryllium bromide 3 Πu 207 316 109 0.655
HSO3F Fluorosulfonic acid 3 A 1243 808 -435 1.538
HSO3F Fluorosulfonic acid 4 A 1150 793 -357 1.450
HSO3F Fluorosulfonic acid 6 A 823 612 -211 1.345
HSO3F Fluorosulfonic acid 7 A 562 361 -201 1.559
HSO3F Fluorosulfonic acid 8 A 551 340 -211 1.621
HSO3F Fluorosulfonic acid 9 A 518 330 -188 1.570
HSO3F Fluorosulfonic acid 10 A 409 284 -125 1.439
HSO3F Fluorosulfonic acid 11 A 390 252 -138 1.545
FNO3 Fluorine nitrate 9 torsion A" 152 100 -52 1.514
HOCl+ hypochlorous acid cation 3 A' 830 397 -433 2.090
SO2Cl2 Sulfuryl chloride 1 A1 1205 627 -578 1.921
SO2Cl2 Sulfuryl chloride 2 A1 577 411 -166 1.404
SO2Cl2 Sulfuryl chloride 3 A1 408 268 -140 1.525
SO2Cl2 Sulfuryl chloride 4 A1 218 152 -66 1.438
SO2Cl2 Sulfuryl chloride 5 A2 282 183 -99 1.545
SO2Cl2 Sulfuryl chloride 7 B1 388 246 -142 1.576
SO2Cl2 Sulfuryl chloride 8 B2 1434 726 -708 1.976
SO2Cl2 Sulfuryl chloride 9 B2 362 232 -130 1.561
N2O Nitrous oxide 2 Σ 1285 931 -354 1.380
N2O Nitrous oxide 3 Π 589 401 -188 1.468
ClSSCl Disulfur dichloride 4 torsion A 95 64 -31 1.476
Cl3PO Phosphoryl chloride 1 A1 1322 921 -401 1.436
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.346
PCl5 Phosphorus pentachloride 6 E' 273 205 -68 1.331
PCl5 Phosphorus pentachloride 7 E' 100 70 -30 1.419
PCl5 Phosphorus pentachloride 8 E" 282 199 -83 1.417
O3 Ozone 3 B2 1042 768 -274 1.357
OClO- Chlorine dioxide anion 1 A1 790 365 -425 2.163
OClO- Chlorine dioxide anion 2 A1 418 158 -260 2.641
OClO- Chlorine dioxide anion 3 B2 823 465 -358 1.770
OClO Chlorine dioxide 1 A1 946 611 -334 1.547
OClO Chlorine dioxide 2 A1 448 259 -189 1.728
OClO Chlorine dioxide 3 B2 1110 807 -303 1.375
NO Nitric oxide 1 Σ 1876 1172 -704 1.600
NO2+ Nitrogen dioxide cation 3 Πu 639 481 -158 1.330
N2O3 Dinitrogen trioxide 7 A' 205 295 90 0.696
N2O3 Dinitrogen trioxide 9 torsion A" 63 127 64 0.496
SF5 Sulfur pentafluoride 3 A1 554 360 -194 1.537
SF5 Sulfur pentafluoride 7 E 818 596 -222 1.373
SF5 Sulfur pentafluoride 8 E 525 330 -194 1.588
SF5 Sulfur pentafluoride 9 E 387 119 -268 3.257
C3O Tricarbon monoxide 5 Π 109 198 89 0.550
NS Mononitrogen monosulfide 1 Σ 1204 390 -814 3.088
SiN Silicon nitride 1 Σ 1138 341 -798 3.341
NaO2 Sodium superoxide 3 B2 333 221 -112 1.508
VO Vanadium monoxide 1 Σ 1002 577 -424 1.735
FO Oxygen monofluoride 1 Σ 1033 24 -1009 43.195
SiC2 Silicon dicarbide 3 B2 196 -369 -566 -0.532
C3 carbon trimer 3 Πu 63 248 185 0.255
LiO2 Lithium dioxide 3 B2 509 254 -255 2.006
TiO Titanium monoxide 1 Σ 1000 395 -605 2.534
PO2 Phosphorus dioxide 3 B2 1328 915 -413 1.451
CaOH Calcium monohydroxide 3 Π 353 506 153 0.697
NCl nitrogen monochloride 1 Σ 817 26 -792 31.945
AlS Aluminum sulfide 1 Σ 610 381 -229 1.600
CP Carbon monophosphide 1 Σ 1226 826 -400 1.484
S3- Sulfur trimer anion 3 B2 594 -262 -856 -2.267
S3 Sulfur trimer 2 A1 281 205 -76 1.373
S3 Sulfur trimer 3 B2 680 499 -181 1.362
SeBr Selenium monobromide 1 Σ 316 165 -150 1.909
BH3CO Borane carbonyl 4 A1 691 514 -177 1.344
F3PO Phosphoryl fluoride 1 A1 1417 1056 -361 1.341
F3PO Phosphoryl fluoride 5 E 482 348 -134 1.384
F3PO Phosphoryl fluoride 6 E 336 247 -89 1.358
FSSF Difluorodisulfane 2 A 615 435 -180 1.413
FSSF Difluorodisulfane 3 A 301 206 -95 1.460
FSSF Difluorodisulfane 4 torsion A 183 117 -66 1.568
SiH2D2 silane-d2 6 B1 2183 1485 -698 1.470
SiH2D2 silane-d2 8 B2 1601 2056 455 0.779
SF5Cl sulfur chloropentafluoride 5 B1 504 348 -156 1.448
SF5Cl sulfur chloropentafluoride 9 E 592 410 -182 1.443
SF5Cl sulfur chloropentafluoride 10 E 441 305 -136 1.444
SF5Cl sulfur chloropentafluoride 11 E 273 190 -83 1.436
H3PO Phosphine oxide 3 A1 1144 798 -345 1.433
HSSSH trisulfane 5 A' 240 170 -70 1.414
HOClO Chlorous acid 3 A 978 698 -280 1.402
HOClO Chlorous acid 4 A 592 273 -319 2.168
NBr nitrogen monobromide 1 Σ 682 96 -586 7.119
H3O+ hydronium cation 2 A1 954 629 -325 1.516
PO Phosphorus monoxide 1 Σ 1220 643 -577 1.897
AlO Aluminum monoxide 1 Σ 965 665 -300 1.451
HS2 Thiosulfeno radical 3 A' 596 389 -207 1.532
ClONO2 Chlorine nitrate 9 torsion A" 124 91 -33 1.360
ClO Monochlorine monoxide 1 Σ 843 2 -841 540.972
SCl sulfur monochloride 1 Σ 577 209 -367 2.755
BrO Bromine monoxide 1 Σ 716 73 -643 9.761
BrO+ Bromine monoxide cation 1 Σ 840 279 -561 3.010
PCl phosphorus chloride 1 Σ 547 392 -155 1.396
AsCl Arsenic monochloride 1 Σ 439 304 -135 1.444
B4H10 Tetraborane(10) 11 A1 785 482 -303 1.628
B4H10 Tetraborane(10) 12 A1 559 218 -341 2.559
B4H10 Tetraborane(10) 18 A2 737 551 -186 1.337
B4H10 Tetraborane(10) 19 A2 662 397 -265 1.666
FSN Thiazyl fluoride 1 A' 1372 891 -481 1.539
BH3PH3 borane phosphine 5 A1 572 257 -315 2.225
BH3PH3 borane phosphine 12 E 447 332 -115 1.345
AlCN Aluminum monocyanide 3 Π 132 217 86 0.607
B5H9 pentaborane9 13 B1 240 605 365 0.397
B5H9 pentaborane9 18 B2 600 408 -192 1.470
CaS Calcium sulfide 1 Σ 459 303 -156 1.514
AlP Aluminum monophosphide 1 Σ 457 310 -147 1.473
OBrO Bromine dioxide radical 1 A1 799 573 -227 1.396
OBrO Bromine dioxide radical 2 A1 312 231 -81 1.350
OPCl Phosphorus oxychloride 3 A' 492 256 -236 1.920
AlN Aluminum nitride 1 Σ 747 548 -199 1.362
S2N2 Disulfur dinitride 4 B2u 790 478 -312 1.654
S2N2 Disulfur dinitride 6 B3u 474 312 -162 1.518
F3- trifluoride anion 2 Σu 550 390 -160 1.409
H2POH Phosphinous acid 9 A" 375 252 -123 1.489
H2NN Isodiazene 1 A1 2862 3288 426 0.870
H2NN Isodiazene 5 B2 2805 3384 579 0.829
Mg2 Magnesium diatomic 1 Σg 48 335 287 0.143
SF3 Sulfur trifluoride 5 A" 682 309 -372 2.204
CHFCl Chlorofluoromethyl radical 6 A 540 359 -181 1.505
Si2H2 disilyne 6 B2 1100 789 -311 1.394
ClS2 Sulfur chloride 1 A' 662 394 -268 1.679
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.516
H2CNCN cyanamide, methylene 3 A' 2208 2980 772 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2283 662 0.710
ClSO Sulfur chloride oxide 1 A' 1163 638 -525 1.824
C2H3NO Nitrosoethylene 11 A' 490 346 -144 1.414
H2COO Dioxymethyl radical 6 A' 908 424 -484 2.139
NNS Nitrogen sulfide 2 Σ 752 305 -447 2.466
SNO Nitrogen oxide sulfide 3 A' 792 356 -437 2.228
ONNO NO dimer 2 A1 239 416 176 0.576
ONNO NO dimer 3 A1 135 342 207 0.394
ONNO NO dimer 6 B2 429 812 383 0.529
SSCl2 Thiothionyl chloride 1 A' 699 381 -318 1.833
AlNC Aluminum isocyanide 3 Π 100 220 120 0.456
ClONO chlorine nitrite 4 A' 406 617 211 0.658
ONONO Nitrosyl nitrite 9 B2 380 592 212 0.642
NSO sulfinyl amidogen 2 A' 1010 540 -470 1.871