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

Species Name mode Symmetry Experiment Theory difference ratio
NH2CONH2 Urea 17 B2 1004 3488 2484 0.288
NH2CONH2 Urea 18 B2 543 1028 485 0.528
NH2CONH2 Urea 16 B2 1393 3614 2221 0.385
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
CH3CONH2 Acetamide 20 A 259 411 152 0.629
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3COCH3 Acetone 12 A2 77 57 -20 1.361
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 222 -86 1.388
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 213 -120 1.560
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 644 -362 1.563
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 270 -112 1.414
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.569
C2H6O2S Dimethyl sulfone 20 B1 262 158 -104 1.658
C2H6O2S Dimethyl sulfone 19 B1 396 255 -141 1.555
C2H6O2S Dimethyl sulfone 27 B2 465 283 -182 1.643
C2H6O2S Dimethyl sulfone 7 A1 703 550 -153 1.277
C2H6O2S Dimethyl sulfone 9 A1 294 219 -75 1.344
C2H6O2S Dimethyl sulfone 6 A1 1013 689 -324 1.470
C2H6O2S Dimethyl sulfone 8 A1 496 302 -194 1.643
C2H6O2S Dimethyl sulfone 18 B1 986 770 -216 1.281
CH3NH2 methyl amine 14 A" 1195 944 -251 1.266
CH3NH2 methyl amine 9 A' 780 575 -205 1.357
HCN+ hydrogen cyanide cation 2 Σ 1800 1391 -409 1.294
CH3CH2NH2 Ethylamine 13 A' 773 578 -195 1.338
CHONH2 formamide 12 A" 289 523 234 0.552
HNCO Isocyanic acid 5 A' 577 302 -276 1.914
HNCO Isocyanic acid 4 A' 777 581 -196 1.337
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.226
CH3COCl Acetyl Chloride 15 A" 166 134 -32 1.238
N(CH3)3 Trimethylamine 7 A1 367 301 -66 1.218
N(CH3)3 Trimethylamine 22 E 281 225 -56 1.251
CBr2F2 Methane, dibromodifluoro- 3 A1 140 311 171 0.450
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.343
CH3COCH2CH3 2-Butanone 33 A" 87 31 -56 2.833
CH3COOCH3 methyl acetate 27 A" 110 91 -19 1.208
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.894
C3H6O 2-Propen-1-ol 21 A 554 445 -110 1.247
C5H12 Pentane 23 A2 131 100 -31 1.308
C4H8O Furan, tetrahydro- 17 A 286 224 -62 1.279
C4H8O Furan, tetrahydro- 33 B 137 91 -46 1.497
C3H6O3 1,3,5-Trioxane 7 A1 476 366 -110 1.299
C3H6O3 1,3,5-Trioxane 20 E 307 234 -73 1.314
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 157 -36 1.231
C4H8O2 1,4-Dioxane 19 Au 288 228 -60 1.263
CH3NHCH3 Dimethylamine 24 A" 257 200 -57 1.282
C5H8 Cyclopentene 18 A' 254 103 -151 2.459
C4H8 cyclobutane 6 A1 199 145 -54 1.370
C2H4O3 trioxolane124 21 B 193 160 -33 1.204
N2H4 Hydrazine 12 B 966 659 -307 1.467
N2H4 Hydrazine 6 A 780 598 -182 1.304
N2H4 Hydrazine 7 A 377 555 178 0.679
C2H4S Thiirane 5 A1 627 514 -114 1.221
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.250
OCS Carbonyl sulfide 2 Σ 859 694 -165 1.238
C2H3NO3 Oxamic acid 16 A" 984 809 -175 1.216
C2H3NO3 Oxamic acid 18 A" 745 602 -143 1.237
C2H3NO3 Oxamic acid 15 A' 328 273 -55 1.201
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.579
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C3H6O Oxetane 23 B2 1228 970 -258 1.266
C3O2 Carbon suboxide 7 Πu 61 124 63 0.490
HCNO fulminic acid 3 Σ 1254 906 -349 1.385
HCNO fulminic acid 5 Π 224 458 234 0.489
Zn(CH3)2 dimethyl zinc 11 E' 134 109 -25 1.232
C5H8 1,4-Pentadiene 33 B 331 93 -238 3.543
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.219
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
C6H10 1,5-Hexadiene 29 Bg 264 156 -108 1.689
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.341
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.506
COBr2 Carbonic dibromide 4 B1 757 497 -260 1.523
C3H8O2S (Methylsulphonyl)ethane 32 ?a 324 224 -100 1.445
C3H8O2S (Methylsulphonyl)ethane 27 ?a 674 543 -131 1.240
C3H8O2S (Methylsulphonyl)ethane 29 ?a 491 297 -194 1.655
C3H8O2S (Methylsulphonyl)ethane 33 ?a 257 191 -66 1.349
C3H8O2S (Methylsulphonyl)ethane 24 ?a 1060 780 -280 1.359
C3H8O2S (Methylsulphonyl)ethane 28 ?a 519 375 -144 1.386
C3H8O2S (Methylsulphonyl)ethane 30 ?a 384 276 -108 1.394
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.245
CH3SSCH3 Disulfide, dimethyl 11 A 240 199 -41 1.204
CH3SSCH3 Disulfide, dimethyl 13 A 117 70 -47 1.672
CH3SSCH3 Disulfide, dimethyl 23 B 274 224 -50 1.222
C3H7N Cyclopropylamine 12 A' 989 815 -174 1.214
C3H7N Cyclopropylamine 14 A' 762 587 -175 1.299
CH3SiH3 methyl silane 6 A2 187 154 -33 1.212
C4H6O Cyclobutanone 13 A2 909 689 -220 1.320
CaO Calcium monoxide 1 Σ 732 350 -383 2.095
MgO magnesium oxide 1 Σ 785 564 -222 1.393
GeO2 Germanium dioxide 3 Πu 196 149 -47 1.313
LiOH lithium hydroxide 3 Π 257 443 186 0.580
ZnS Zinc sulfide 1 Σ 459 354 -105 1.298
SiF2 Silicon difluoride 2 A1 278 229 -49 1.212
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.490
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 365 -91 1.250
CCl2 dichloromethylene 3 B2 758 622 -136 1.218
C5H10S 2H-Thiopyran, tetrahydro- 23 A' 194 158 -36 1.231
C5H8 1,3-Pentadiene, (E)- 32 A" 129 191 62 0.675
C5H8 1,3-Pentadiene, (E)- 31 A" 361 247 -114 1.462
C2H5 Ethyl radical 9 A' 528 420 -108 1.257
CN Cyano radical 1 Σ 2069 1597 -471 1.295
C2H+ Ethynyl cation 3 Π 550 843 294 0.652
CH3 Methyl radical 2 A2" 606 438 -168 1.383
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.277
SF6 Sulfur Hexafluoride 6 T2u 347 247 -100 1.405
SF6 Sulfur Hexafluoride 4 T1u 616 434 -182 1.420
SF6 Sulfur Hexafluoride 5 T2g 525 363 -162 1.447
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 90 -268 3.997
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 351 108 0.692
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 867 -269 1.310
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 127 -137 2.077
SO2F2 Sulfuryl fluoride 1 A1 1269 837 -432 1.517
SO2F2 Sulfuryl fluoride 3 A1 544 354 -190 1.538
SO2F2 Sulfuryl fluoride 9 B2 553 345 -208 1.601
SO2F2 Sulfuryl fluoride 4 A1 385 255 -130 1.509
SO2F2 Sulfuryl fluoride 2 A1 848 619 -229 1.370
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
HO2 Hydroperoxy radical 3 A' 1098 810 -287 1.354
OH- hydroxide anion 1 Σ 3738 3134 -604 1.193
CCl carbon monochloride 1 Σ 877 624 -253 1.405
SiH2Cl2 dichlorosilane 4 A1 188 156 -32 1.209
SiH2Cl2 dichlorosilane 3 A1 527 434 -93 1.213
SiH2Cl2 dichlorosilane 9 B2 590 488 -102 1.210
CH2CHO Vinyloxy radical 11 A" 557 802 245 0.694
SO2 Sulfur dioxide 3 B2 1362 1032 -330 1.319
SO2 Sulfur dioxide 1 A1 1151 933 -218 1.234
SO2 Sulfur dioxide 2 A1 518 410 -107 1.262
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
AlCl3 Aluminum trichloride 4 E' 150 124 -26 1.206
KCl Potassium Chloride 1 Σ 281 225 -56 1.250
LiCl lithium chloride 1 Σ 643 535 -108 1.202
C2Cl2 dichloroacetylene 4 Πg 333 548 215 0.607
C2Cl2+ dichloroacetylene cation 4 Πg 318 464 147 0.684
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.316
SiO2 silicon dioxide 2 Σu 1416 1173 -243 1.207
SiO2 silicon dioxide 3 Πu 273 202 -71 1.351
BF3+ boron trifluoride cation 4 E' 411 323 -88 1.272
PF5 Phosphorus pentafluoride 4 A2" 575 444 -131 1.296
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.350
PF5 Phosphorus pentafluoride 6 E' 533 413 -120 1.290
HF Hydrogen fluoride 1 Σ 4138 3734 -405 1.108
NH3 Ammonia 2 A1 950 541 -409 1.757
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 3 A 1136 789 -347 1.440
H2SO4 Sulfuric acid 5 A 548 368 -180 1.490
H2SO4 Sulfuric acid 4 A 831 607 -225 1.370
H2SO4 Sulfuric acid 15 B 288 218 -69 1.317
H2SO4 Sulfuric acid 14 B 506 325 -181 1.557
H2SO4 Sulfuric acid 6 A 422 298 -124 1.417
H2SO4 Sulfuric acid 10 B 1452 1173 -280 1.239
SOCl2 thionyl chloride 2 A' 492 396 -96 1.241
SOCl2 thionyl chloride 4 A' 194 155 -39 1.251
SOCl2 thionyl chloride 3 A' 344 259 -85 1.326
SOCl2 thionyl chloride 1 A' 1251 748 -503 1.672
SOCl2 thionyl chloride 6 A" 284 213 -71 1.331
PCl3 Phosphorus trichloride 1 A1 504 416 -88 1.212
PCl3 Phosphorus trichloride 2 A1 252 208 -44 1.210
PCl3 Phosphorus trichloride 4 E 198 153 -45 1.291
Cl2 Chlorine diatomic 1 Σg 560 462 -97 1.211
HN3 hydrogen azide 6 A" 607 500 -107 1.214
PF3 Phosphorus trifluoride 4 E 344 277 -67 1.241
PF3 Phosphorus trifluoride 2 A1 487 387 -100 1.259
SF4 Sulfur tetrafluoride 3 A1 532 422 -110 1.261
SF4 Sulfur tetrafluoride 4 A1 228 128 -100 1.784
SiF4 Silicon tetrafluoride 4 T2 389 321 -68 1.210
SiF4 Silicon tetrafluoride 2 E 268 211 -57 1.273
HSO3F Fluorosulfonic acid 6 A 823 612 -211 1.345
HSO3F Fluorosulfonic acid 8 A 551 340 -211 1.621
HSO3F Fluorosulfonic acid 2 A 1486 1147 -339 1.295
HSO3F Fluorosulfonic acid 4 A 1150 793 -357 1.450
HSO3F Fluorosulfonic acid 3 A 1243 808 -435 1.538
HSO3F Fluorosulfonic acid 10 A 409 284 -125 1.439
HSO3F Fluorosulfonic acid 9 A 518 330 -188 1.570
HSO3F Fluorosulfonic acid 11 A 390 252 -138 1.545
HSO3F Fluorosulfonic acid 7 A 562 361 -201 1.559
HSO3F Fluorosulfonic acid 12 A 266 208 -58 1.278
FNO3 Fluorine nitrate 9 A" 152 100 -52 1.514
BrF5 bromine pentafluoride 6 B2 281 223 -58 1.263
ClF3 Chlorine trifluoride 4 B1 328 263 -65 1.246
ClF3 Chlorine trifluoride 6 B2 442 360 -82 1.227
SO2Cl2 Sulfuryl chloride 1 A1 1205 627 -578 1.921
SO2Cl2 Sulfuryl chloride 3 A1 408 268 -140 1.525
SO2Cl2 Sulfuryl chloride 6 B1 586 461 -125 1.271
SO2Cl2 Sulfuryl chloride 9 B2 362 232 -130 1.561
SO2Cl2 Sulfuryl chloride 2 A1 577 411 -166 1.404
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
ZnCl Zinc monochloride 1 Σ 391 319 -71 1.222
N2O Nitrous oxide 2 Σ 1285 931 -354 1.380
N2O Nitrous oxide 3 Π 589 401 -188 1.468
S2Cl2 Disulfur dichloride 4 A 95 64 -31 1.476
S2Cl2 Disulfur dichloride 6 B 244 192 -52 1.274
S2Cl2 Disulfur dichloride 3 A 202 152 -50 1.329
S2Cl2 Disulfur dichloride 1 A 546 436 -110 1.252
SiHCl3 Trichlorosilane 3 A1 254 209 -45 1.217
SiHCl3 Trichlorosilane 2 A1 499 411 -88 1.213
SiHCl3 Trichlorosilane 6 E 176 146 -30 1.208
Cl3PO Phosphoryl chloride 2 A1 481 380 -101 1.265
Cl3PO Phosphoryl chloride 3 A1 266 207 -59 1.287
Cl3PO Phosphoryl chloride 4 E 590 483 -107 1.223
Cl3PO Phosphoryl chloride 1 A1 1322 921 -401 1.436
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.346
Cl3PO Phosphoryl chloride 6 E 187 146 -41 1.282
SiCl4 Silane, tetrachloro- 4 T2 221 183 -38 1.209
SiCl4 Silane, tetrachloro- 1 A1 424 346 -78 1.227
SiCl4 Silane, tetrachloro- 2 E 150 121 -29 1.238
PCl5 Phosphorus pentachloride 5 E' 592 479 -113 1.236
PCl5 Phosphorus pentachloride 6 E' 273 205 -68 1.331
PCl5 Phosphorus pentachloride 8 E" 261 199 -62 1.312
PCl5 Phosphorus pentachloride 2 A1' 370 235 -135 1.572
PCl5 Phosphorus pentachloride 4 A2" 299 234 -65 1.280
PCl5 Phosphorus pentachloride 1 A1' 395 308 -87 1.281
PCl5 Phosphorus pentachloride 3 A2" 465 359 -106 1.294
PCl5 Phosphorus pentachloride 7 E' 100 70 -30 1.419
O3 Ozone 3 B2 1042 768 -274 1.357
OClO Chlorine dioxide 2 A1 448 259 -189 1.727
OClO Chlorine dioxide 3 B2 1110 807 -303 1.375
OClO Chlorine dioxide 1 A1 946 611 -334 1.547
GeCl2 Germanium dichloride 1 A1 409 329 -80 1.243
N2O3 Dinitrogen trioxide 7 A' 205 295 90 0.696
N2O3 Dinitrogen trioxide 9 A" 63 127 64 0.496
SCl2 Sulfur dichloride 2 A1 208 163 -45 1.273
SCl2 Sulfur dichloride 3 B2 535 444 -91 1.205
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.223
MgS magnesium sulfide 1 Σ 529 427 -102 1.239
NS Mononitrogen monosulfide 1 Σ 1219 389 -830 3.134
SiN Silicon nitride 1 Σ 1151 341 -811 3.379
FO Oxygen monofluoride 1 Σ 1053 24 -1029 44.033
C3 carbon trimer 3 Πu 63 248 185 0.255
PO2 Phosphorus dioxide 2 A1 397 302 -95 1.316
PO2 Phosphorus dioxide 3 B2 1328 915 -413 1.451
PO2 Phosphorus dioxide 1 A1 1076 812 -264 1.325
CaOH Calcium monohydroxide 2 Σ 353 569 216 0.620
CaOH Calcium monohydroxide 3 Π 609 506 -103 1.203
P4 Phosphorus tetramer 1 A1 601 492 -109 1.221
P4 Phosphorus tetramer 2 E 361 282 -79 1.280
P4 Phosphorus tetramer 3 T2 467 372 -94 1.254
NCl nitrogen monochloride 1 Σ 828 26 -802 32.360
AlS Aluminum sulfide 1 Σ 617 381 -236 1.618
PS phosphorus sulfide 1 Σ 739 325 -414 2.274
CP Carbon monophosphide 1 Σ 1240 826 -414 1.501
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
H2S2 HSSH 3 A 515 428 -86 1.202
H2S2 HSSH 4 A 417 318 -99 1.312
SiH3Cl chlorosilane 3 A1 551 441 -110 1.249
F3PO Phosphoryl fluoride 6 E 336 247 -89 1.358
F3PO Phosphoryl fluoride 1 A1 1417 1056 -361 1.341
F3PO Phosphoryl fluoride 3 A1 472 371 -101 1.273
F3PO Phosphoryl fluoride 5 E 482 348 -134 1.384
F3PO Phosphoryl fluoride 2 A1 873 710 -163 1.229
AlFCl2 Aluminum dichloride fluoride 2 A1 450 364 -86 1.236
CuH Copper monohydride 1 Σ 1941 1612 -329 1.204
ND3 Ammonia-d3 2 A1 748 414 -334 1.807
SiCl2 Dichlorosilylene 2 A1 201 161 -40 1.246
SiCl2 Dichlorosilylene 3 B2 509 413 -96 1.233
SiCl2 Dichlorosilylene 1 A1 522 418 -104 1.248
AlCl Aluminum monochloride 1 Σ 482 366 -116 1.317
BF Boron monofluoride 1 Σ 1402 1158 -244 1.211
SiH- silicon monohydride anion 1 Σ 2175 1593 -582 1.365
SF2 sulfur difluoride 2 A1 355 285 -70 1.244
AlF2Cl Aluminum chloride difluoride 6 B2 200 167 -33 1.201
SiCl Clorosilylidyne 1 Σ 536 401 -134 1.335
NF nitrogen fluoride 1 Σ 1141 933 -208 1.223
H3O+ hydronium 2 A1 954 629 -325 1.516
ZnH2 Zinc hydride 3 Πu 633 489 -144 1.294
PO Phosphorus monoxide 1 Σ 1233 643 -590 1.917
AlO Aluminum monoxide 1 Σ 979 665 -314 1.472
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.360
MgCl magnesium monochloride 1 Σ 462 381 -82 1.214
SCl sulfur monochloride 1 Σ 575 209 -365 2.746
CaCl calcium monochloride 1 Σ 368 280 -87 1.312
BrO Bromine monoxide 1 Σ 726 73 -653 9.888
SCN thiocyanato radical 2 Σ 762 617 -145 1.235
PF+ phosphorus monofluoride cation 1 Σ 1053 863 -191 1.221
PCl phosphorus chloride 1 Σ 577 392 -185 1.473
SiCl3 trichlorosilyl radical 1 A1 470 385 -85 1.222
BCl boron monochloride 1 Σ 840 633 -207 1.327
SSO Disulfur monoxide 1 A' 1166 905 -261 1.288
SSO Disulfur monoxide 3 A' 380 295 -85 1.287
SSO Disulfur monoxide 2 A' 679 531 -148 1.279
OBrO OBrO 2 A1 312 231 -81 1.350
OBrO OBrO 3 B2 849 701 -147 1.210
OBrO OBrO 1 A1 799 573 -227 1.396
NCO isocyanato radical 3 Π 535 441 -95 1.215
AlN Aluminum nitride 1 Σ 747 548 -199 1.362
GeH2 germylene 1 A1 1856 936 -920 1.983
Mg2 Magnesium diatomic 1 Σg 51 335 284 0.153
ClS2 Sulfur chloride 1 A' 662 394 -268 1.679
ClS2 Sulfur chloride 2 A' 450 368 -82 1.223
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.516