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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 mPW1PW91/3-21G
Calculated values were scaled by 0.9546.

Species Name mode Symmetry Experiment Theory difference ratio
NH2CONH2 Urea 9 A2 233 140 -93 1.668
NH2CONH2 Urea 16 B2 1393 3568 2175 0.390
NH2CONH2 Urea 17 B2 1004 3439 2435 0.292
NH2CONH2 Urea 18 B2 543 972 429 0.559
CH3CONH2 Acetamide 20 A 259 400 141 0.648
CH3COOH Acetic acid 11 A' 657 545 -112 1.205
CH3OH Methyl alcohol 12 A" 200 367 167 0.545
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 246 -62 1.253
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 224 -109 1.483
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 292 -90 1.309
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 551 -121 1.219
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 574 -121 1.211
C2H6O2S Dimethyl sulfone 13 A2 326 194 -132 1.678
C2H6O2S Dimethyl sulfone 20 B1 262 166 -96 1.579
C2H6O2S Dimethyl sulfone 19 B1 396 271 -125 1.464
C2H6O2S Dimethyl sulfone 27 B2 465 309 -156 1.503
C2H6O2S Dimethyl sulfone 7 A1 703 561 -142 1.253
C2H6O2S Dimethyl sulfone 9 A1 294 233 -61 1.259
C2H6O2S Dimethyl sulfone 26 B2 771 628 -143 1.227
C2H6O2S Dimethyl sulfone 8 A1 496 388 -108 1.279
CH3NH2 methyl amine 14 A" 1195 952 -243 1.255
CHONH2 formamide 12 A" 289 498 210 0.579
CCl2O Phosgene 5 B2 849 689 -160 1.232
CCl2O Phosgene 2 A1 567 469 -98 1.208
CBr2F2 Methane, dibromodifluoro- 3 A1 140 300 160 0.467
CF2Cl2 difluorodichloromethane 3 A1 458 382 -76 1.200
CF2Cl2 difluorodichloromethane 9 B2 446 365 -81 1.220
CH3COOCH3 methyl acetate 26 A" 136 77 -59 1.777
CH3COOCH3 methyl acetate 27 A" 110 65 -45 1.681
C3H6O 2-Propen-1-ol 22 A 377 299 -79 1.264
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.888
C3H6O 2-Propen-1-ol 21 A 554 445 -110 1.247
CH3OCHO methyl formate 18 A" 130 79 -51 1.652
C4H8O Furan, tetrahydro- 33 B 137 58 -79 2.368
C4H9N Pyrrolidine 36 A" 65 22 -43 2.915
N2H4 Hydrazine 12 B 966 796 -170 1.214
N2H4 Hydrazine 6 A 780 607 -173 1.286
C4H6O2 2,3-Butanedione 21 Bg 240 61 -179 3.934
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.325
C2N2 Cyanogen 4 Πg 503 759 256 0.663
C5H12 Propane, 2,2-dimethyl- 12 T1 203 319 116 0.637
C3H6O Oxetane 23 B2 1228 957 -271 1.283
C3H6O Oxetane 7 A1 1018 845 -173 1.204
C3O2 Carbon suboxide 7 Πu 61 146 85 0.418
HCNO fulminic acid 5 Π 224 531 306 0.422
Zn(CH3)2 dimethyl zinc 11 E' 134 -101 -235 -1.333
C5H8 1,4-Pentadiene 31 B 721 595 -126 1.212
C5H8 1,4-Pentadiene 33 B 331 91 -240 3.640
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.309
C5H8 1,4-Pentadiene 16 A 137 300 163 0.457
C6H10 1,5-Hexadiene 29 Bg 264 177 -87 1.488
C6H10 1,5-Hexadiene 14 Ag 351 266 -85 1.322
CH2FCl fluorochloromethane 6 A' 385 317 -68 1.214
CH2FCl fluorochloromethane 5 A' 760 623 -137 1.221
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.562
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.501
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.295
CH3ONO Methyl nitrite 15 A" 186 130 -56 1.429
C4N2 2-Butynedinitrile 6 Πg 504 910 406 0.554
C4N2 2-Butynedinitrile 8 Πu 472 685 213 0.689
GeO2 Germanium dioxide 3 Πu 196 -69 -265 -2.831
LiOH lithium hydroxide 3 Π 257 402 145 0.638
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.655
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.238
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
CCl2 dichloromethylene 2 A1 335 276 -59 1.215
CCl2 dichloromethylene 3 B2 758 582 -176 1.302
C5H8 1,3-Pentadiene, (E)- 32 A" 129 196 67 0.657
C5H8 1,3-Pentadiene, (E)- 31 A" 361 247 -114 1.461
C2H Ethynyl radical 3 Π 372 547 175 0.679
CH3 Methyl radical 2 A2" 606 472 -135 1.285
SF6 Sulfur Hexafluoride 6 T2u 347 233 -114 1.490
SF6 Sulfur Hexafluoride 4 T1u 616 430 -186 1.433
SF6 Sulfur Hexafluoride 5 T2g 525 361 -164 1.454
COHCl Formyl chloride 5 A' 457 377 -80 1.214
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.658
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 348 105 0.699
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 868 -268 1.309
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 144 -120 1.832
SO2F2 Sulfuryl fluoride 1 A1 1269 1023 -246 1.240
SO2F2 Sulfuryl fluoride 3 A1 544 395 -149 1.379
SO2F2 Sulfuryl fluoride 9 B2 553 384 -169 1.441
SO2F2 Sulfuryl fluoride 4 A1 385 260 -125 1.482
SO2F2 Sulfuryl fluoride 5 A2 388 267 -121 1.455
SO2F2 Sulfuryl fluoride 7 B1 539 359 -180 1.503
SO2F2 Sulfuryl fluoride 8 B2 1502 1178 -324 1.275
OH Hydroxyl radical 1 Σ 3738 3193 -545 1.171
OH+ hydoxyl cation 1 Σ 3113 2610 -503 1.193
CCl carbon monochloride 1 Σ 877 650 -227 1.350
CCl+ carbon monochloride cation 1 Σ 1175 921 -254 1.276
SO2 Sulfur dioxide 3 B2 1362 1095 -266 1.243
SO2 Sulfur dioxide 1 A1 1151 944 -207 1.220
SO2 Sulfur dioxide 2 A1 518 418 -100 1.239
SeS- selenium monosulfide anion 1 Σ 469 388 -80 1.207
SeS Selenium monosulfide 1 Σ 556 450 -105 1.233
C2Cl2 dichloroacetylene 4 Πg 333 606 273 0.549
ClFO3 Perchloryl fluoride 3 A1 549 326 -223 1.686
ClFO3 Perchloryl fluoride 5 E 589 348 -241 1.693
ClFO3 Perchloryl fluoride 6 E 405 228 -177 1.774
ClFO3 Perchloryl fluoride 1 A1 1061 725 -336 1.463
ClFO3 Perchloryl fluoride 4 E 1315 877 -438 1.499
ClFO3 Perchloryl fluoride 2 A1 715 555 -160 1.289
SiO2 silicon dioxide 3 Πu 273 122 -150 2.230
HCl+ hydrogen chloride cation 1 Σ 2674 2267 -407 1.179
HF Hydrogen fluoride 1 Σ 4138 3561 -577 1.162
NH3 Ammonia 2 A1 950 693 -257 1.371
H2SO4 Sulfuric acid 7 A 379 255 -123 1.483
H2SO4 Sulfuric acid 13 B 558 380 -178 1.470
H2SO4 Sulfuric acid 5 A 548 408 -140 1.343
H2SO4 Sulfuric acid 4 A 831 682 -149 1.219
H2SO4 Sulfuric acid 15 B 288 205 -83 1.404
H2SO4 Sulfuric acid 14 B 506 360 -146 1.404
H2SO4 Sulfuric acid 6 A 422 345 -77 1.223
H2SO4 Sulfuric acid 8 A 224 156 -68 1.433
SOCl2 thionyl chloride 2 A' 492 376 -116 1.308
SOCl2 thionyl chloride 4 A' 194 114 -80 1.701
SOCl2 thionyl chloride 3 A' 344 242 -102 1.423
SOCl2 thionyl chloride 5 A" 455 368 -87 1.236
SOCl2 thionyl chloride 6 A" 284 204 -80 1.392
PCl3 Phosphorus trichloride 1 A1 504 414 -90 1.216
PCl3 Phosphorus trichloride 2 A1 252 187 -65 1.351
PCl3 Phosphorus trichloride 4 E 198 140 -58 1.411
H2O2 Hydrogen peroxide 4 A 371 63 -308 5.904
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.209
NF3 Nitrogen trifluoride 2 A1 647 533 -114 1.214
NF3 Nitrogen trifluoride 4 E 492 394 -98 1.248
HSO3F Fluorosulfonic acid 8 A 551 372 -179 1.482
HSO3F Fluorosulfonic acid 2 A 1486 1208 -278 1.230
HSO3F Fluorosulfonic acid 10 A 409 296 -113 1.383
HSO3F Fluorosulfonic acid 9 A 518 360 -158 1.439
HSO3F Fluorosulfonic acid 11 A 390 257 -133 1.520
HSO3F Fluorosulfonic acid 7 A 562 399 -163 1.409
HSO3F Fluorosulfonic acid 12 A 266 192 -74 1.384
KF Potassium Fluoride 1 Σ 428 345 -83 1.239
FNO Nitrosyl fluoride 1 A' 1844 1509 -335 1.222
BrF5 bromine pentafluoride 6 B2 281 167 -114 1.680
BrF5 bromine pentafluoride 8 E 415 313 -102 1.328
BrF5 bromine pentafluoride 4 B1 312 239 -73 1.308
BrF5 bromine pentafluoride 3 A1 369 299 -70 1.234
BrF5 bromine pentafluoride 9 E 237 172 -65 1.376
ClF3 Chlorine trifluoride 4 B1 328 244 -84 1.345
ClF3 Chlorine trifluoride 6 B2 442 298 -144 1.483
ClF3 Chlorine trifluoride 3 A1 328 226 -102 1.453
S2Cl2 Disulfur dichloride 4 A 95 69 -26 1.387
S2Cl2 Disulfur dichloride 6 B 244 175 -69 1.394
S2Cl2 Disulfur dichloride 3 A 202 146 -56 1.383
S2Cl2 Disulfur dichloride 1 A 546 411 -135 1.327
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.247
SiHCl3 Trichlorosilane 2 A1 499 414 -85 1.205
SiCl4 Silane, tetrachloro- 4 T2 221 182 -39 1.215
SiCl4 Silane, tetrachloro- 1 A1 424 350 -74 1.212
PCl5 Phosphorus pentachloride 5 E' 592 454 -138 1.303
PCl5 Phosphorus pentachloride 6 E' 273 194 -79 1.404
PCl5 Phosphorus pentachloride 8 E" 261 189 -72 1.382
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.497
PCl5 Phosphorus pentachloride 4 A2" 299 220 -79 1.361
PCl5 Phosphorus pentachloride 1 A1' 395 298 -97 1.324
PCl5 Phosphorus pentachloride 7 E' 100 57 -43 1.755
O3 Ozone 2 A1 705 563 -142 1.253
HBr+ hydrogen bromide cation 1 Σ 2442 2012 -429 1.213
OClO Chlorine dioxide 2 A1 448 308 -139 1.451
OClO Chlorine dioxide 3 B2 1110 741 -369 1.498
OClO Chlorine dioxide 1 A1 946 684 -261 1.382
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.244
NO2 Nitrogen dioxide 3 B2 1618 1323 -295 1.223
N2O3 Dinitrogen trioxide 9 A" 63 153 90 0.411
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.434
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.265
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.225
Li2O dilithium oxide 3 Πu 112 75 -37 1.488
MgOH magnesium hydroxide 3 Π 188 280 92 0.672
PO2 Phosphorus dioxide 3 B2 1328 944 -384 1.407
CaOH Calcium monohydroxide 2 Σ 353 582 229 0.606
CaOH Calcium monohydroxide 3 Π 609 393 -216 1.550
P4 Phosphorus tetramer 2 E 361 296 -65 1.218
P4 Phosphorus tetramer 3 T2 467 376 -91 1.242
Cu2 Copper dimer 1 Σg 265 214 -51 1.237
PS phosphorus sulfide 1 Σ 739 592 -148 1.249
PS+ phosphorus monosulfide cation 1 Σ 845 699 -145 1.208
S3- Sulfur trimer anion 3 B2 594 449 -145 1.323
S3 Sulfur trimer 1 A1 581 453 -128 1.282
S3 Sulfur trimer 2 A1 281 195 -86 1.443
S3 Sulfur trimer 3 B2 680 498 -182 1.365
H2S2 HSSH 3 A 515 422 -93 1.221
H2S2 HSSH 4 A 417 326 -92 1.282
SiH3Cl chlorosilane 3 A1 551 454 -97 1.214
F3PO Phosphoryl fluoride 6 E 336 267 -69 1.260
F3PO Phosphoryl fluoride 3 A1 472 391 -81 1.208
F3PO Phosphoryl fluoride 5 E 482 368 -114 1.311
ND3 Ammonia-d3 2 A1 748 529 -219 1.413
SiCl2 Dichlorosilylene 2 A1 201 152 -48 1.316
SiCl2 Dichlorosilylene 1 A1 522 427 -95 1.222
NH2- amino anion 3 B2 3190 2635 -555 1.211
NH2- amino anion 1 A1 3122 2595 -527 1.203
NH Imidogen 1 Σ 3283 2850 -433 1.152
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1267 -256 1.202
CaF Calcuium monofluoride 1 Σ 581 476 -105 1.220
SiCl Clorosilylidyne 1 Σ 536 430 -106 1.246
H3O+ hydronium 2 A1 954 477 -477 2.001
DF Hydrofluoric acid-d 1 Σ 2998 2582 -416 1.161
ClONO2 Chlorine nitrate 7 A' 273 222 -52 1.233
SCl sulfur monochloride 1 Σ 575 451 -123 1.273
FO2 Dioxygen monofluoride 1 A' 1487 1084 -403 1.371
CaCl calcium monochloride 1 Σ 368 296 -72 1.244
ClOO chloroperoxy radical 2 A' 414 292 -121 1.415
ClOO chloroperoxy radical 3 A' 201 130 -72 1.555
SiCl3 trichlorosilyl radical 1 A1 470 382 -88 1.231
SSO Disulfur monoxide 1 A' 1166 962 -204 1.213
SSO Disulfur monoxide 3 A' 380 275 -105 1.383
SSO Disulfur monoxide 2 A' 679 480 -199 1.415
GeH2 germylene 2 A1 916 1716 800 0.534
GeH2 germylene 1 A1 1856 867 -989 2.140
ZnCH3 Zinc monomethyl 6 E 315 633 318 0.498
CHF2Cl difluorochloromethane 4 A' 812 675 -137 1.203
CF3Cl Methane, chlorotrifluoro- 3 A1 476 386 -90 1.233
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.213
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.303
C6H12 2-Butene, 2,3-dimethyl- 37 B2u 181 335 154 0.541
C3H8O2S (Methylsulphonyl)ethane 28 ?a 519 417 -102 1.244
C3H8O2S (Methylsulphonyl)ethane 30 ?a 384 303 -81 1.269
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.270
CaO Calcium monoxide 1 Σ 732 543 -189 1.347
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
SO2Cl2 Sulfuryl chloride 1 A1 1205 931 -274 1.295
SO2Cl2 Sulfuryl chloride 3 A1 408 269 -139 1.518
SO2Cl2 Sulfuryl chloride 6 B1 586 409 -177 1.433
SO2Cl2 Sulfuryl chloride 9 B2 362 216 -146 1.672
Cl3PO Phosphoryl chloride 2 A1 481 356 -125 1.350
C3 carbon trimer 3 Πu 63 161 98 0.393
ClS2 Sulfur chloride 1 A' 662 480 -182 1.379
ClS2 Sulfur chloride 3 A' 196 156 -40 1.258
OH- hydroxide anion 1 Σ 3738 2681 -1058 1.394
NF2 Difluoroamino radical 2 A1 573 463 -110 1.239
SO3 Sulfur trioxide 1 A1' 1065 833 -232 1.279
C2Cl2+ dichloroacetylene cation 4 Πg 318 617 300 0.515
SF4 Sulfur tetrafluoride 3 A1 532 411 -121 1.293
N2O4 Dinitrogen tetroxide 9 B2u 265 198 -67 1.341
PCl phosphorus chloride 1 Σ 577 425 -152 1.358
S2 Sulfur diatomic 1 Σg 726 554 -171 1.309
HNCO Isocyanic acid 5 A' 577 423 -154 1.364
C2H2O2 Ethanedial 7 Au 127 196 69 0.648
C5H8 Cyclopentene 18 A' 254 127 -127 2.003
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.416
CH3CCCH3 2-Butyne 6 A2" 2938 1402 -1536 2.095
C3H8O2S (Methylsulphonyl)ethane 24 ?a 1060 878 -182 1.208
C3H8O2S (Methylsulphonyl)ethane 26 ?a 769 625 -144 1.230
C3H8O2S (Methylsulphonyl)ethane 33 ?a 257 205 -52 1.255
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.254
C3H7N Cyclopropylamine 14 A' 762 624 -138 1.221
SO3 Sulfur trioxide 2 A2" 498 309 -189 1.611
SO3 Sulfur trioxide 3 E' 1391 1100 -291 1.265
SO3 Sulfur trioxide 4 E' 530 392 -138 1.350
BF3+ boron trifluoride cation 4 E' 411 -222 -633 -1.850
PF5 Phosphorus pentafluoride 4 A2" 575 456 -119 1.260
PF5 Phosphorus pentafluoride 8 E" 520 393 -127 1.323
PF3 Phosphorus trifluoride 2 A1 487 397 -90 1.227
PF3 Phosphorus trifluoride 4 E 344 284 -60 1.212
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.226
SO2Cl2 Sulfuryl chloride 2 A1 577 428 -149 1.347
SO2Cl2 Sulfuryl chloride 4 A1 218 120 -98 1.819
SO2Cl2 Sulfuryl chloride 5 A2 282 158 -124 1.787
SO2Cl2 Sulfuryl chloride 7 B1 388 237 -151 1.637
SO2Cl2 Sulfuryl chloride 8 B2 1434 1111 -323 1.291
Cl3PO Phosphoryl chloride 5 E 333 249 -84 1.337
Cl3PO Phosphoryl chloride 6 E 187 136 -51 1.376
NCl nitrogen monochloride 1 Σ 828 665 -163 1.245
ClS2 Sulfur chloride 2 A' 450 368 -82 1.224
C2H3NO3 Oxamic acid 3 A' 2600 3396 796 0.766
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.289
C2H3NO3 Oxamic acid 17 A" 815 670 -145 1.217
C3H8O2S (Methylsulphonyl)ethane 27 ?a 674 547 -127 1.232
C3H8O2S (Methylsulphonyl)ethane 29 ?a 491 359 -132 1.366
CH3SSCH3 Disulfide, dimethyl 10 A 509 420 -89 1.212
C3H7N Cyclopropylamine 12 A' 989 791 -198 1.251
CH3NO2 Methane, nitro- 11 A" 1583 3073 1490 0.515
CH3CCCH3 2-Butyne 7 A2" 1382 1118 -264 1.236
C3H8O2S (Methylsulphonyl)ethane 32 ?a 324 229 -95 1.415
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.579
BF3+ boron trifluoride cation 3 E' 1662 830 -832 2.002
PF5 Phosphorus pentafluoride 6 E' 533 425 -108 1.255
SF4 Sulfur tetrafluoride 4 A1 228 123 -105 1.848
Cl3PO Phosphoryl chloride 3 A1 266 188 -78 1.412
Cl3PO Phosphoryl chloride 4 E 590 440 -150 1.341
SF2 sulfur difluoride 2 A1 355 282 -73 1.261
BCl boron monochloride 1 Σ 840 666 -174 1.262
HNCO Isocyanic acid 4 A' 777 577 -200 1.346
CH3SCH3 Dimethyl sulfide 7 A1 282 232 -50 1.214
CHF2Cl difluorochloromethane 6 A' 413 336 -77 1.227