return to home page

XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

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/3-21G
Calculated values were scaled by 0.9056.

Species Name mode Symmetry Experiment Theory difference ratio
NH2CONH2 Urea 17 B2 1004 3437 2433 0.292
NH2CONH2 Urea 18 B2 543 997 454 0.544
NH2CONH2 Urea 16 B2 1393 3552 2159 0.392
CH3CONH2 Acetamide 20 A 259 405 146 0.639
CH3OH Methyl alcohol 12 A" 200 326 126 0.613
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 199 -134 1.677
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 634 -372 1.587
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 275 -107 1.391
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 215 -93 1.433
C2H6O2S Dimethyl sulfone 8 A1 496 371 -125 1.338
C2H6O2S Dimethyl sulfone 19 B1 396 271 -125 1.463
C2H6O2S Dimethyl sulfone 27 B2 465 308 -157 1.511
C2H6O2S Dimethyl sulfone 7 A1 703 582 -121 1.208
C2H6O2S Dimethyl sulfone 9 A1 294 242 -52 1.212
C2H6O2S Dimethyl sulfone 6 A1 1013 769 -244 1.317
C2H6O2S Dimethyl sulfone 13 A2 326 210 -116 1.556
C2H6O2S Dimethyl sulfone 20 B1 262 161 -101 1.625
CH3Cl Methyl chloride 3 A1 732 600 -132 1.221
CH3NH2 methyl amine 14 A" 1195 948 -247 1.260
CHONH2 formamide 12 A" 289 496 208 0.582
CH3SCH3 Dimethyl sulfide 7 A1 282 234 -48 1.204
CCl2O Phosgene 2 A1 567 458 -109 1.239
CBr2F2 Methane, dibromodifluoro- 3 A1 140 302 162 0.464
CFCl3 Trichloromonofluoromethane 2 A1 535 441 -94 1.214
CF2Cl2 difluorodichloromethane 9 B2 446 369 -77 1.207
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 519 -113 1.218
CH3COCH2CH3 2-Butanone 33 A" 87 51 -36 1.704
C3H6O 2-Propen-1-ol 21 A 554 450 -104 1.231
C3H6O 2-Propen-1-ol 22 A 377 309 -69 1.222
C3H6O 2-Propen-1-ol 24 A 188 94 -94 2.010
C2H2O2 Ethanedial 7 Au 127 190 63 0.669
C5H12 Pentane 23 A2 131 106 -25 1.238
C4H8O Furan, tetrahydro- 17 A 286 238 -48 1.201
C4H8O Furan, tetrahydro- 33 B 137 82 -55 1.674
C3H6O3 1,3,5-Trioxane 7 A1 476 379 -97 1.255
C3H6O3 1,3,5-Trioxane 20 E 307 244 -63 1.261
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.208
C4H8O2 1,4-Dioxane 19 Au 288 220 -68 1.310
C5H8 Cyclopentene 18 A' 254 115 -139 2.213
C4H8 cyclobutane 6 A1 199 154 -45 1.295
CH2NN diazomethane 6 B1 406 582 176 0.697
C2H4S Thiirane 5 A1 627 487 -140 1.288
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.406
C4H6O2 2,3-Butanedione 16 Au 48 71 23 0.679
C2N2 Cyanogen 4 Πg 503 731 228 0.689
OCS Carbonyl sulfide 2 Σ 859 696 -163 1.235
C2H3NO3 Oxamic acid 21 A" 162 102 -60 1.582
C2H3NO3 Oxamic acid 15 A' 328 267 -61 1.229
C2H3NO3 Oxamic acid 18 A" 745 607 -138 1.226
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C3H6O Oxetane 7 A1 1018 847 -171 1.202
C3H6O Oxetane 23 B2 1228 977 -251 1.257
C3O2 Carbon suboxide 7 Πu 61 139 78 0.438
HCNO fulminic acid 3 Σ 1254 728 -526 1.722
HCNO fulminic acid 4 Π 537 798 261 0.673
HCNO fulminic acid 5 Π 224 482 258 0.465
C6H12 2-Butene, 2,3-dimethyl- 12 Au 182 152 -30 1.200
C6H12 2-Butene, 2,3-dimethyl- 37 B2u 181 330 149 0.548
C5H8 1,4-Pentadiene 16 A 137 304 167 0.451
C5H8 1,4-Pentadiene 33 B 331 91 -240 3.629
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.244
C6H10 1,5-Hexadiene 29 Bg 264 154 -110 1.719
C6H10 1,5-Hexadiene 14 Ag 351 265 -86 1.324
CH2FCl fluorochloromethane 5 A' 760 622 -138 1.222
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.521
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.517
C3H8O2S (Methylsulphonyl)ethane 24 ?a 1060 802 -258 1.321
C3H8O2S (Methylsulphonyl)ethane 32 ?a 324 236 -88 1.375
C3H8O2S (Methylsulphonyl)ethane 29 ?a 491 352 -139 1.396
C3H8O2S (Methylsulphonyl)ethane 28 ?a 519 412 -107 1.260
C3H8O2S (Methylsulphonyl)ethane 30 ?a 384 302 -82 1.272
C3H8O2S (Methylsulphonyl)ethane 33 ?a 257 207 -50 1.241
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.270
CH3SSCH3 Disulfide, dimethyl 23 B 274 222 -52 1.235
CH3SSCH3 Disulfide, dimethyl 13 A 117 69 -48 1.691
CH3SSCH3 Disulfide, dimethyl 10 A 509 418 -91 1.217
CH3SSCH3 Disulfide, dimethyl 11 A 240 194 -46 1.238
C2F2 difluoroacetylene 4 Πg 270 462 192 0.585
C3H7N Cyclopropylamine 12 A' 989 793 -196 1.247
C4N2 2-Butynedinitrile 6 Πg 504 892 388 0.565
CaO Calcium monoxide 1 Σ 732 271 -461 2.698
MgO magnesium oxide 1 Σ 785 587 -198 1.337
GeO2 Germanium dioxide 3 Πu 196 -6 -202 -32.227
LiOH lithium hydroxide 3 Π 257 424 167 0.605
ZnS Zinc sulfide 1 Σ 459 361 -98 1.271
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 361 -95 1.263
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.470
OCSe Carbonyl selenide 2 Σ 644 533 -111 1.208
CCl2 dichloromethylene 1 A1 730 577 -153 1.266
CCl2 dichloromethylene 3 B2 758 576 -182 1.316
C5H10S 2H-Thiopyran, tetrahydro- 23 A' 194 159 -35 1.223
C5H8 1,3-Pentadiene, (E)- 32 A" 129 188 59 0.685
C5H8 1,3-Pentadiene, (E)- 31 A" 361 245 -116 1.472
C2H5 Ethyl radical 9 A' 528 396 -132 1.332
CN Cyano radical 1 Σ 2069 1643 -425 1.259
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
CH3OO methylperoxy radical 7 A' 902 691 -211 1.305
CH3 Methyl radical 2 A2" 606 384 -223 1.581
SF6 Sulfur Hexafluoride 6 T2u 347 278 -69 1.247
SF6 Sulfur Hexafluoride 4 T1u 616 492 -124 1.252
SF6 Sulfur Hexafluoride 5 T2g 525 415 -110 1.265
COHCl Formyl chloride 5 A' 457 375 -82 1.217
COHCl Formyl chloride 4 A' 739 608 -131 1.216
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 850 -286 1.337
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 128 -136 2.069
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 90 -268 3.988
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 357 114 0.680
SO2F2 Sulfuryl fluoride 4 A1 385 300 -85 1.283
SO2F2 Sulfuryl fluoride 1 A1 1269 994 -275 1.277
SO2F2 Sulfuryl fluoride 3 A1 544 419 -125 1.300
SO2F2 Sulfuryl fluoride 9 B2 553 410 -143 1.350
SO2F2 Sulfuryl fluoride 5 A2 388 290 -98 1.339
SO2F2 Sulfuryl fluoride 7 B1 539 375 -164 1.436
SO2F2 Sulfuryl fluoride 8 B2 1502 1053 -449 1.426
C6H6 2,4-Hexadiyne 14 E' 353 522 169 0.676
HO2 Hydroperoxy radical 3 A' 1098 763 -335 1.439
OH- hydroxide anion 1 Σ 3738 2644 -1094 1.414
OH Hydroxyl radical 1 Σ 3738 3266 -472 1.144
OH+ hydoxyl cation 1 Σ 3113 2636 -477 1.181
CCl carbon monochloride 1 Σ 877 564 -313 1.555
CCl+ carbon monochloride cation 1 Σ 1175 911 -264 1.290
SiH2Cl2 dichlorosilane 3 A1 527 426 -101 1.237
SiH2Cl2 dichlorosilane 9 B2 590 478 -112 1.234
CH2CHO Vinyloxy radical 11 A" 557 817 260 0.682
SO3 Sulfur trioxide 1 A1' 1065 837 -228 1.273
SO3 Sulfur trioxide 2 A2" 498 319 -179 1.561
SO3 Sulfur trioxide 3 E' 1391 1043 -348 1.333
SO3 Sulfur trioxide 4 E' 530 398 -132 1.331
SeS- selenium monosulfide anion 1 Σ 469 281 -188 1.670
SeS Selenium monosulfide 1 Σ 556 459 -97 1.211
KCl Potassium Chloride 1 Σ 281 228 -53 1.230
C2Cl2 dichloroacetylene 4 Πg 333 715 382 0.466
C2Cl2+ dichloroacetylene cation 4 Πg 318 685 367 0.464
ClFO3 Perchloryl fluoride 1 A1 1061 794 -267 1.336
ClFO3 Perchloryl fluoride 4 E 1315 133 -1182 9.884
ClFO3 Perchloryl fluoride 3 A1 549 63 -486 8.733
ClFO3 Perchloryl fluoride 5 E 589 92 -497 6.374
ClFO3 Perchloryl fluoride 6 E 405 36 -369 11.287
ClFO3 Perchloryl fluoride 2 A1 715 101 -614 7.100
SiO2 silicon dioxide 3 Πu 273 143 -129 1.902
HCl Hydrogen chloride 1 Σ 2991 2581 -410 1.159
HCl+ hydrogen chloride cation 1 Σ 2674 2240 -433 1.193
PF5 Phosphorus pentafluoride 8 E" 520 429 -91 1.213
HF Hydrogen fluoride 1 Σ 4138 3676 -462 1.126
NH3 Ammonia 2 A1 950 774 -176 1.227
H2SO4 Sulfuric acid 5 A 548 429 -119 1.277
H2SO4 Sulfuric acid 14 B 506 359 -147 1.411
H2SO4 Sulfuric acid 7 A 379 290 -89 1.307
H2SO4 Sulfuric acid 13 B 558 406 -152 1.376
H2SO4 Sulfuric acid 6 A 422 322 -99 1.308
H2SO4 Sulfuric acid 10 B 1452 1199 -254 1.212
SOCl2 thionyl chloride 2 A' 492 391 -101 1.257
SOCl2 thionyl chloride 4 A' 194 141 -53 1.375
SOCl2 thionyl chloride 3 A' 344 258 -86 1.333
SOCl2 thionyl chloride 1 A' 1251 947 -304 1.321
SOCl2 thionyl chloride 6 A" 284 203 -81 1.401
PCl3 Phosphorus trichloride 1 A1 504 405 -99 1.245
PCl3 Phosphorus trichloride 2 A1 252 196 -56 1.283
PCl3 Phosphorus trichloride 4 E 198 150 -48 1.319
Cl2 Chlorine diatomic 1 Σg 560 462 -98 1.211
HNO2 Nitrous acid 6 A" 543 450 -93 1.208
HN3 hydrogen azide 4 A' 1151 835 -315 1.378
SF4 Sulfur tetrafluoride 4 A1 228 145 -83 1.568
HSO3F Fluorosulfonic acid 2 A 1486 1159 -327 1.282
HSO3F Fluorosulfonic acid 9 A 518 382 -136 1.355
HSO3F Fluorosulfonic acid 11 A 390 292 -98 1.334
HSO3F Fluorosulfonic acid 3 A 1243 1013 -230 1.227
HSO3F Fluorosulfonic acid 10 A 409 313 -96 1.306
HSO3F Fluorosulfonic acid 8 A 551 397 -154 1.386
HSO3F Fluorosulfonic acid 7 A 562 424 -138 1.324
FNO3 Fluorine nitrate 1 A' 1759 1349 -410 1.303
FNO3 Fluorine nitrate 9 A" 152 111 -41 1.372
ClF+ clorine monofluoride cation 1 Σ 870 93 -777 9.335
SO2Cl2 Sulfuryl chloride 1 A1 1205 799 -406 1.509
SO2Cl2 Sulfuryl chloride 3 A1 408 286 -122 1.426
SO2Cl2 Sulfuryl chloride 6 B1 586 446 -140 1.315
SO2Cl2 Sulfuryl chloride 9 B2 362 232 -130 1.560
SO2Cl2 Sulfuryl chloride 2 A1 577 437 -140 1.321
SO2Cl2 Sulfuryl chloride 4 A1 218 144 -74 1.519
SO2Cl2 Sulfuryl chloride 5 A2 282 170 -112 1.656
SO2Cl2 Sulfuryl chloride 7 B1 388 247 -141 1.574
SO2Cl2 Sulfuryl chloride 8 B2 1434 944 -490 1.520
N2O Nitrous oxide 2 Σ 1285 742 -543 1.732
N2O Nitrous oxide 3 Π 589 483 -106 1.220
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.343
S2Cl2 Disulfur dichloride 4 A 95 58 -37 1.646
S2Cl2 Disulfur dichloride 3 A 202 144 -58 1.405
S2Cl2 Disulfur dichloride 1 A 546 432 -114 1.263
SiHCl3 Trichlorosilane 3 A1 254 208 -46 1.223
SiHCl3 Trichlorosilane 2 A1 499 406 -93 1.228
Cl3PO Phosphoryl chloride 3 A1 266 200 -66 1.331
Cl3PO Phosphoryl chloride 4 E 590 453 -137 1.304
Cl3PO Phosphoryl chloride 2 A1 481 362 -119 1.329
Cl3PO Phosphoryl chloride 1 A1 1322 1080 -242 1.224
Cl3PO Phosphoryl chloride 5 E 333 256 -77 1.299
Cl3PO Phosphoryl chloride 6 E 187 146 -41 1.281
SiCl4 Silane, tetrachloro- 1 A1 424 345 -79 1.230
PCl5 Phosphorus pentachloride 1 A1' 395 295 -100 1.338
PCl5 Phosphorus pentachloride 5 E' 592 461 -131 1.285
PCl5 Phosphorus pentachloride 6 E' 273 197 -76 1.384
PCl5 Phosphorus pentachloride 8 E" 261 192 -69 1.362
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.516
PCl5 Phosphorus pentachloride 4 A2" 299 222 -77 1.346
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.635
O3 Ozone 2 A1 705 560 -145 1.259
O3 Ozone 3 B2 1042 713 -329 1.461
HBr+ hydrogen bromide cation 1 Σ 2442 2012 -430 1.214
OClO Chlorine dioxide 2 A1 448 269 -179 1.666
OClO Chlorine dioxide 3 B2 1110 822 -288 1.350
OClO Chlorine dioxide 1 A1 946 594 -352 1.593
NO Nitric oxide 1 Σ 1904 682 -1223 2.794
NO2 Nitrogen dioxide 3 B2 1618 1136 -482 1.425
N2O4 Dinitrogen tetroxide 10 B3g 1718 1381 -337 1.244
N2O4 Dinitrogen tetroxide 3 Ag 265 394 129 0.673
N2O4 Dinitrogen tetroxide 8 B2u 1757 1401 -356 1.254
N2O3 Dinitrogen trioxide 2 A' 1652 1362 -290 1.213
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.436
N2O3 Dinitrogen trioxide 6 A' 241 379 138 0.636
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.349
SCl2 Sulfur dichloride 3 B2 535 438 -97 1.221
SCl2 Sulfur dichloride 1 A1 525 424 -101 1.239
NS Mononitrogen monosulfide 1 Σ 1219 381 -838 3.198
SiN Silicon nitride 1 Σ 1151 438 -714 2.630
FO Oxygen monofluoride 1 Σ 1053 110 -943 9.604
C3 carbon trimer 3 Πu 63 260 197 0.244
MgOH magnesium hydroxide 3 Π 188 360 172 0.523
PO2 Phosphorus dioxide 3 B2 1328 1059 -268 1.253
CaOH Calcium monohydroxide 3 Π 609 450 -159 1.354
CaOH Calcium monohydroxide 2 Σ 353 589 236 0.600
P4 Phosphorus tetramer 1 A1 601 494 -107 1.216
P4 Phosphorus tetramer 2 E 361 281 -80 1.285
P4 Phosphorus tetramer 3 T2 467 364 -103 1.282
Cu2 Copper dimer 1 Σg 265 162 -103 1.633
NCl nitrogen monochloride 1 Σ 828 100 -728 8.279
AlS Aluminum sulfide 1 Σ 617 401 -216 1.539
PS phosphorus sulfide 1 Σ 739 213 -526 3.474
CP Carbon monophosphide 1 Σ 1240 831 -409 1.493
S3- Sulfur trimer anion 3 B2 594 -277 -871 -2.147
S3 Sulfur trimer 1 A1 581 451 -130 1.290
S3 Sulfur trimer 2 A1 281 194 -87 1.445
S3 Sulfur trimer 3 B2 680 445 -235 1.528
ClNO2 Nitryl chloride 5 B2 1684 1263 -421 1.334
H2S2 HSSH 3 A 515 418 -96 1.230
H2S2 HSSH 4 A 417 305 -112 1.367
SiH3Cl chlorosilane 3 A1 551 430 -121 1.280
F3PO Phosphoryl fluoride 5 E 482 391 -91 1.232
ND3 Ammonia-d3 2 A1 748 592 -156 1.264
SiCl2 Dichlorosilylene 2 A1 201 159 -42 1.262
SiCl2 Dichlorosilylene 3 B2 509 402 -108 1.268
SiCl2 Dichlorosilylene 1 A1 522 408 -113 1.277
AlCl Aluminum monochloride 1 Σ 482 384 -98 1.255
NH2- amino anion 1 A1 3122 2622 -500 1.191
NH2- amino anion 3 B2 3190 2617 -573 1.219
NH Imidogen 1 Σ 3283 2864 -419 1.146
SiH- silicon monohydride anion 1 Σ 2175 1624 -551 1.339
BrF+ bromine fluoride cation 1 Σ 750 56 -694 13.282
SiCl Clorosilylidyne 1 Σ 536 393 -143 1.364
H3O+ hydronium 2 A1 954 515 -440 1.854
ZnH2 Zinc hydride 3 Πu 633 272 -361 2.326
ZnH2 Zinc hydride 2 Σu 1889 1469 -421 1.286
PO Phosphorus monoxide 1 Σ 1233 738 -495 1.671
AlO Aluminum monoxide 1 Σ 979 752 -227 1.302
ClONO2 Chlorine nitrate 1 A' 1737 1315 -421 1.320
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.366
ClO Monochlorine monoxide 1 Σ 854 73 -781 11.674
SCl sulfur monochloride 1 Σ 575 82 -493 7.039
CaCl calcium monochloride 1 Σ 368 285 -83 1.290
BrO Bromine monoxide 1 Σ 726 54 -672 13.523
PCl phosphorus chloride 1 Σ 577 366 -211 1.578
SiCl3 trichlorosilyl radical 3 E 582 481 -101 1.209
SiCl3 trichlorosilyl radical 1 A1 470 380 -90 1.238
BCl boron monochloride 1 Σ 840 611 -229 1.374
SSO Disulfur monoxide 3 A' 380 277 -103 1.372
SSO Disulfur monoxide 2 A' 679 425 -254 1.596
OBrO OBrO 1 A1 799 617 -183 1.296
S2 Sulfur diatomic 1 Σg 726 573 -153 1.267
AlN Aluminum nitride 1 Σ 747 556 -191 1.343
GeH2 germylene 1 A1 1856 908 -948 2.045
H2OH2O water dimer 11 A" 108 179 71 0.602
H2OH2O water dimer 8 A' 103 178 75 0.579
H2OH2O water dimer 7 A' 143 221 78 0.646
H2OH2O water dimer 10 A" 523 753 230 0.695
H2OH2O water dimer 12 A" 88 133 45 0.660
Mg2 Magnesium diatomic 1 Σg 51 347 295 0.148
ClS2 Sulfur chloride 1 A' 662 390 -272 1.696
ClS2 Sulfur chloride 3 A' 196 159 -37 1.232
ClS2 Sulfur chloride 2 A' 450 250 -200 1.797
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
BrONO Bromine nitrite 6 A" 150 120 -30 1.255