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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 B1B95/3-21G
Calculated values were scaled by 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 368 168 0.543
CH3OH Methyl alcohol 12 A" 200 369 169 0.542
CH3OH Methyl alcohol 12 A" 200 368 168 0.543
CH3OH Methyl alcohol 12 A" 200 369 169 0.542
CH3CONH2 Acetamide 20 A 259 392 133 0.661
CH3COOH Acetic acid 11 A' 657 539 -118 1.218
C2H6O2S Dimethyl sulfone 26 B2 771 621 -150 1.242
C2H6O2S Dimethyl sulfone 27 B2 465 302 -163 1.538
C2H6O2S Dimethyl sulfone 19 B1 396 265 -131 1.494
C2H6O2S Dimethyl sulfone 20 B1 262 159 -103 1.647
CH3NH2 methyl amine 9 A' 780 647 -133 1.206
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 549 -123 1.224
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 291 -91 1.314
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 242 -66 1.271
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 568 -127 1.225
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 224 -109 1.489
C2H6O2S Dimethyl sulfone 7 A1 703 555 -148 1.268
C2H6O2S Dimethyl sulfone 8 A1 496 384 -112 1.293
C2H6O2S Dimethyl sulfone 9 A1 294 228 -66 1.287
C2H6O2S Dimethyl sulfone 13 A2 326 188 -138 1.736
CHONH2 formamide 12 A" 289 494 206 0.584
HNCO Isocyanic acid 4 A' 777 573 -203 1.354
HNCO Isocyanic acid 5 A' 577 413 -164 1.398
CH3SCH3 Dimethyl sulfide 7 A1 282 225 -57 1.251
CH3COCl Acetyl Chloride 9 A' 445 370 -75 1.201
CCl2O Phosgene 2 A1 567 464 -103 1.223
CCl2O Phosgene 5 B2 849 678 -171 1.253
CHF2Cl difluorochloromethane 4 A' 812 672 -140 1.209
CHF2Cl difluorochloromethane 6 A' 413 334 -79 1.237
CHF2Cl difluorochloromethane 9 A" 366 302 -64 1.212
N(CH3)3 Trimethylamine 7 A1 367 304 -63 1.208
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
CFCl3 Trichloromonofluoromethane 2 A1 535 445 -90 1.202
CF2Cl2 difluorodichloromethane 3 A1 458 378 -80 1.212
CF2Cl2 difluorodichloromethane 6 B1 902 746 -156 1.210
CF2Cl2 difluorodichloromethane 7 B1 437 363 -74 1.203
CF2Cl2 difluorodichloromethane 9 B2 446 361 -85 1.235
CF3Cl Methane, chlorotrifluoro- 3 A1 476 385 -91 1.236
C2F6 hexafluoroethane 4 A1u 68 55 -13 1.232
C3F8 perfluoropropane 9 A1 151 216 65 0.700
C3F8 perfluoropropane 13 A2 276 195 -81 1.418
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 328 -67 1.205
C3H6O 2-Propen-1-ol 22 A 377 292 -85 1.290
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.884
C2H2O2 Ethanedial 7 Au 127 195 68 0.653
C4H9N Pyrrolidine 36 A" 65 28 -37 2.313
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.313
C5H8 Cyclopentene 18 A' 254 133 -121 1.912
CH2N4 1H-Tetrazole 11 A' 925 763 -162 1.212
C2H2N4 sym-tetrazine 13 B2u 883 721 -162 1.225
N2H4 Hydrazine 6 A 780 596 -184 1.310
N2H4 Hydrazine 12 B 966 789 -177 1.224
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.288
C2N2 Cyanogen 4 Πg 503 756 253 0.665
HCNO fulminic acid 5 Π 224 528 304 0.424
C3O2 Carbon suboxide 7 Πu 61 145 84 0.420
C2H3NO3 Oxamic acid 21 A" 162 116 -46 1.394
C2H3NO3 Oxamic acid 17 A" 815 668 -147 1.221
C2H3NO3 Oxamic acid 15 A' 328 246 -82 1.334
C2H3NO3 Oxamic acid 3 A' 2600 3375 775 0.770
C5H12 Propane, 2,2-dimethyl- 12 T1 203 311 108 0.653
Zn(CH3)2 dimethyl zinc 11 E' 134 -99 -233 -1.359
C5H8 1,4-Pentadiene 16 A 137 299 162 0.459
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.276
C6H10 1,5-Hexadiene 14 Ag 351 283 -68 1.241
C6H10 1,5-Hexadiene 29 Bg 264 188 -76 1.401
COBr2 Carbonic dibromide 4 B1 757 521 -236 1.452
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.512
CH2FCl fluorochloromethane 5 A' 760 619 -141 1.228
CH2FCl fluorochloromethane 6 A' 385 314 -71 1.226
CH2D2 methane-d2 6 B1 3013 2255 -758 1.336
CH2D2 methane-d2 8 B2 2234 3048 814 0.733
CH3SSCH3 Disulfide, dimethyl 10 A 509 418 -91 1.217
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.268
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.232
CH3SSCH3 Disulfide, dimethyl 23 B 274 224 -50 1.223
C4N2 2-Butynedinitrile 8 Πu 472 683 211 0.691
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.234
LiOH lithium hydroxide 3 Π 257 410 153 0.626
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
CCl2 dichloromethylene 2 A1 335 271 -65 1.239
CCl2 dichloromethylene 3 B2 758 576 -182 1.316
CH3OCH2CN Methoxyacetonitrile 15 A' 243 176 -67 1.384
CH3OCH2CN Methoxyacetonitrile 24 A" 113 87 -26 1.299
CH3 Methyl radical 2 A2" 606 465 -141 1.304
CH3 Methyl radical 2 A2" 606 465 -141 1.304
C2H Ethynyl radical 3 Π 372 542 171 0.685
CH3 Methyl radical 2 A2" 606 465 -141 1.304
CH3 Methyl radical 2 A2" 606 465 -141 1.304
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 100 -258 3.596
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 864 -272 1.315
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 145 -119 1.818
SF6 Sulfur Hexafluoride 4 T1u 616 418 -198 1.473
SF6 Sulfur Hexafluoride 5 T2g 525 347 -178 1.515
SF6 Sulfur Hexafluoride 6 T2u 347 226 -121 1.533
CCl carbon monochloride 1 Σ 877 651 -226 1.347
OH Hydroxyl radical 1 Σ 3738 3155 -582 1.185
OH+ hydoxyl cation 1 Σ 3113 2575 -538 1.209
NF2 Difluoroamino radical 2 A1 573 455 -118 1.258
CCl3 Trichloromethyl radical 3 E 898 747 -151 1.202
SiH2Cl2 dichlorosilane 3 A1 527 439 -88 1.200
SiH2Cl2 dichlorosilane 7 B1 602 498 -104 1.210
SO2 Sulfur dioxide 1 A1 1151 940 -211 1.225
SO2 Sulfur dioxide 2 A1 518 414 -104 1.250
SO2 Sulfur dioxide 3 B2 1362 1092 -270 1.247
SeS Selenium monosulfide 1 Σ 556 447 -109 1.243
NaBr Sodium Bromide 1 Σ 302 250 -52 1.207
NH3 Ammonia 2 A1 950 682 -268 1.393
SO3 Sulfur trioxide 1 A1' 1065 826 -239 1.290
HNO3 Nitric acid 7 A' 579 473 -106 1.223
SO3 Sulfur trioxide 2 A2" 498 306 -192 1.628
SO3 Sulfur trioxide 3 E' 1391 1091 -300 1.276
SO3 Sulfur trioxide 4 E' 530 389 -141 1.363
C2Cl2 dichloroacetylene 4 Πg 333 600 267 0.555
C2Cl2+ dichloroacetylene cation 4 Πg 318 519 201 0.612
HClO4 perchloric acid 12 A" 191 123 -68 1.549
ClFO3 Perchloryl fluoride 1 A1 1061 720 -341 1.474
ClFO3 Perchloryl fluoride 2 A1 715 548 -167 1.305
ClFO3 Perchloryl fluoride 3 A1 549 322 -227 1.705
ClFO3 Perchloryl fluoride 4 E 1315 871 -444 1.509
ClFO3 Perchloryl fluoride 5 E 589 344 -245 1.712
ClFO3 Perchloryl fluoride 6 E 405 224 -181 1.807
SiO2 silicon dioxide 3 Πu 273 119 -153 2.281
BF3+ boron trifluoride cation 3 E' 1662 884 -778 1.880
BF3+ boron trifluoride cation 4 E' 411 -141 -552 -2.918
PF5 Phosphorus pentafluoride 4 A2" 575 452 -123 1.271
PF5 Phosphorus pentafluoride 6 E' 533 419 -114 1.273
PF5 Phosphorus pentafluoride 8 E" 520 387 -133 1.343
HF Hydrogen fluoride 1 Σ 4138 3535 -603 1.171
H2SO4 Sulfuric acid 4 A 831 673 -158 1.235
H2SO4 Sulfuric acid 5 A 548 405 -143 1.355
H2SO4 Sulfuric acid 6 A 422 351 -71 1.201
H2SO4 Sulfuric acid 7 A 379 248 -130 1.526
H2SO4 Sulfuric acid 8 A 224 160 -64 1.398
H2SO4 Sulfuric acid 10 B 1452 1202 -251 1.209
H2SO4 Sulfuric acid 13 B 558 375 -183 1.487
H2SO4 Sulfuric acid 14 B 506 360 -146 1.405
H2SO4 Sulfuric acid 15 B 288 205 -83 1.407
SOCl2 thionyl chloride 1 A' 1251 1040 -211 1.202
SOCl2 thionyl chloride 2 A' 492 375 -117 1.311
SOCl2 thionyl chloride 3 A' 344 240 -104 1.431
SOCl2 thionyl chloride 4 A' 194 112 -82 1.729
SOCl2 thionyl chloride 5 A" 455 366 -89 1.242
SOCl2 thionyl chloride 6 A" 284 203 -81 1.397
PCl3 Phosphorus trichloride 1 A1 504 414 -90 1.218
PCl3 Phosphorus trichloride 2 A1 252 184 -68 1.367
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.432
H2O2 Hydrogen peroxide 4 A 371 77 -294 4.821
O2+ diatomic oxygen cation 1 Σg 1906 1434 -472 1.329
Cl2 Chlorine diatomic 1 Σg 560 458 -102 1.223
Cl2 Chlorine diatomic 1 Σg 560 458 -102 1.223
BrF3 Bromine trifluoride 6 B2 350 262 -88 1.334
HSO3F Fluorosulfonic acid 7 A 562 395 -167 1.423
HSO3F Fluorosulfonic acid 8 A 551 367 -184 1.503
HSO3F Fluorosulfonic acid 9 A 518 354 -164 1.463
HSO3F Fluorosulfonic acid 10 A 409 296 -113 1.380
HSO3F Fluorosulfonic acid 11 A 390 250 -140 1.563
HSO3F Fluorosulfonic acid 12 A 266 192 -74 1.383
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.250
F2O Difluorine monoxide 2 A1 461 382 -79 1.206
NF3 Nitrogen trifluoride 2 A1 647 525 -122 1.233
NF3 Nitrogen trifluoride 4 E 492 386 -106 1.274
PF3 Phosphorus trifluoride 2 A1 487 394 -93 1.237
PF3 Phosphorus trifluoride 4 E 344 279 -65 1.232
SF4 Sulfur tetrafluoride 3 A1 532 414 -118 1.284
SF4 Sulfur tetrafluoride 4 A1 228 121 -107 1.891
SO2Cl2 Sulfuryl chloride 6 B1 586 405 -181 1.446
SO2Cl2 Sulfuryl chloride 7 B1 388 234 -154 1.658
SO2Cl2 Sulfuryl chloride 8 B2 1434 1103 -331 1.300
SO2Cl2 Sulfuryl chloride 9 B2 362 214 -148 1.693
AlF3 Aluminum trifluoride 2 A2" 297 246 -51 1.209
AlF3 Aluminum trifluoride 2 A2" 297 246 -51 1.209
AsF5 Arsenic pentafluoride 7 E' 123 102 -21 1.202
AsH3+ Arsine cation 2 A1 452 647 195 0.698
BeF2 Beryllium fluoride 3 Πu 343 252 -90 1.358
BrF3 Bromine trifluoride 3 A1 242 179 -63 1.349
HSO3F Fluorosulfonic acid 2 A 1486 1201 -285 1.237
FOOF Perfluoroperoxide 1 A 1210 958 -252 1.264
FOOF Perfluoroperoxide 4 A 202 161 -41 1.258
FOOF Perfluoroperoxide 5 B 614 940 326 0.653
BrF5 bromine pentafluoride 8 E 415 291 -124 1.426
BrF5 bromine pentafluoride 9 E 237 166 -71 1.430
ClF3 Chlorine trifluoride 1 A1 752 613 -139 1.226
ClF3 Chlorine trifluoride 3 A1 328 208 -120 1.575
ClF3 Chlorine trifluoride 4 B1 328 239 -89 1.373
ClF3 Chlorine trifluoride 6 B2 442 268 -174 1.647
SO2Cl2 Sulfuryl chloride 1 A1 1205 926 -279 1.302
SO2Cl2 Sulfuryl chloride 2 A1 577 426 -151 1.355
SO2Cl2 Sulfuryl chloride 3 A1 408 266 -142 1.534
SO2Cl2 Sulfuryl chloride 4 A1 218 120 -98 1.823
SO2Cl2 Sulfuryl chloride 5 A2 282 155 -127 1.820
FNO Nitrosyl fluoride 1 A' 1844 1505 -339 1.225
BrF5 bromine pentafluoride 3 A1 369 289 -80 1.276
BrF5 bromine pentafluoride 4 B1 312 230 -82 1.357
BrF5 bromine pentafluoride 6 B2 281 159 -122 1.770
PCl5 Phosphorus pentachloride 2 A1' 370 249 -121 1.489
PCl5 Phosphorus pentachloride 4 A2" 299 224 -75 1.335
PCl5 Phosphorus pentachloride 5 E' 592 455 -137 1.301
PCl5 Phosphorus pentachloride 6 E' 273 196 -77 1.393
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.695
PCl5 Phosphorus pentachloride 8 E" 261 191 -70 1.363
O3 Ozone 2 A1 705 555 -150 1.271
HBr hydrogen bromide 1 Σ 2649 2209 -440 1.199
OClO Chlorine dioxide 1 A1 946 678 -268 1.395
OClO Chlorine dioxide 2 A1 448 306 -142 1.465
OClO Chlorine dioxide 3 B2 1110 742 -368 1.495
NaK Sodium Potassium 1 Σ 124 100 -25 1.248
NO2 Nitrogen dioxide 3 B2 1618 1314 -304 1.232
S2Cl2 Disulfur dichloride 1 A 546 412 -134 1.324
S2Cl2 Disulfur dichloride 2 A 466 383 -83 1.217
S2Cl2 Disulfur dichloride 3 A 202 147 -55 1.377
S2Cl2 Disulfur dichloride 4 A 95 72 -23 1.327
S2Cl2 Disulfur dichloride 6 B 244 172 -72 1.420
SiHCl3 Trichlorosilane 2 A1 499 414 -85 1.204
SiHCl3 Trichlorosilane 3 A1 254 203 -51 1.253
Cl3PO Phosphoryl chloride 2 A1 481 355 -126 1.355
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.424
Cl3PO Phosphoryl chloride 4 E 590 439 -151 1.345
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.350
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.396
SiCl4 Silane, tetrachloro- 1 A1 424 350 -74 1.210
SiCl4 Silane, tetrachloro- 4 T2 221 180 -41 1.224
PCl5 Phosphorus pentachloride 1 A1' 395 300 -95 1.316
Si2 Silicon diatomic 1 Σg 511 407 -104 1.256
N2O3 Dinitrogen trioxide 9 A" 63 157 94 0.400
SCl2 Sulfur dichloride 1 A1 525 427 -98 1.230
SCl2 Sulfur dichloride 1 A1 525 427 -98 1.230
SCl2 Sulfur dichloride 1 A1 525 427 -98 1.230
SCl2 Sulfur dichloride 1 A1 525 427 -98 1.230
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 3 B2 535 420 -115 1.274
SCl2 Sulfur dichloride 3 B2 535 420 -115 1.274
SCl2 Sulfur dichloride 3 B2 535 420 -115 1.274
SCl2 Sulfur dichloride 3 B2 535 420 -115 1.274
Li2O dilithium oxide 3 Πu 112 71 -40 1.565
F3PO Phosphoryl fluoride 3 A1 472 388 -84 1.218
F3PO Phosphoryl fluoride 5 E 482 363 -119 1.326
F3PO Phosphoryl fluoride 6 E 336 264 -72 1.274
S8 Octasulfur 1 A1 475 389 -86 1.220
C3 carbon trimer 3 Πu 63 150 87 0.423
C3 carbon trimer 3 Πu 63 158 95 0.401
C3 carbon trimer 3 Πu 63 150 87 0.423
C3 carbon trimer 3 Πu 63 158 95 0.401
DO Hydroxyl-d 1 Σ 2720 2297 -423 1.184
MgOH magnesium hydroxide 3 Π 188 296 108 0.635
PO2 Phosphorus dioxide 3 B2 1328 983 -344 1.350
S8 Octasulfur 2 A1 218 157 -61 1.390
S8 Octasulfur 3 B1 411 331 -80 1.242
S8 Octasulfur 4 B2 243 180 -63 1.352
S8 Octasulfur 5 E1 471 392 -79 1.202
S8 Octasulfur 8 E2 152 123 -29 1.239
S8 Octasulfur 10 E3 437 363 -74 1.203
S8 Octasulfur 11 E3 248 181 -67 1.370
N2O4 Dinitrogen tetroxide 9 B2u 265 204 -61 1.297
NCl nitrogen monochloride 1 Σ 828 685 -143 1.209
PS phosphorus sulfide 1 Σ 739 595 -144 1.243
S3 Sulfur trimer 1 A1 581 454 -127 1.278
S3 Sulfur trimer 2 A1 281 196 -85 1.436
S3 Sulfur trimer 3 B2 680 496 -184 1.371
NH Imidogen 1 Σ 3283 2799 -484 1.173
ClNO2 Nitryl chloride 6 B2 408 336 -72 1.215
H2S2 HSSH 3 A 515 419 -96 1.228
SiH3Cl chlorosilane 3 A1 551 456 -95 1.207
CaF Calcuium monofluoride 1 Σ 581 392 -189 1.483
ND3 Ammonia-d3 2 A1 748 521 -227 1.436
SiCl2 Dichlorosilylene 1 A1 522 427 -94 1.221
SiCl2 Dichlorosilylene 2 A1 201 150 -51 1.337
SiCl2 Dichlorosilylene 3 B2 509 424 -85 1.201
P4 Phosphorus tetramer 3 T2 467 381 -86 1.225
NH2- amino anion 1 A1 3122 2583 -539 1.209
NH2- amino anion 3 B2 3190 2624 -566 1.216
SiCl Clorosilylidyne 1 Σ 536 433 -103 1.238
SiH- silicon monohydride anion 1 Σ 2175 1804 -371 1.206
SiH- silicon monohydride anion 1 Σ 2175 1803 -372 1.206
SiH- silicon monohydride anion 1 Σ 2175 1804 -371 1.206
SiH- silicon monohydride anion 1 Σ 2175 1803 -372 1.206
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1251 -272 1.217
DF Hydrofluoric acid-d 1 Σ 2998 2563 -436 1.170
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.367
SF5Cl sulfur chloropentafluoride 7 B2 505 314 -191 1.607
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.632
PCl phosphorus chloride 1 Σ 577 425 -152 1.358
H3O+ hydronium 2 A1 954 485 -469 1.966
S2 Sulfur diatomic 1 Σg 726 553 -173 1.312
SCl sulfur monochloride 1 Σ 575 453 -122 1.269
SCl sulfur monochloride 1 Σ 575 453 -122 1.269
SCl sulfur monochloride 1 Σ 575 453 -122 1.269
SCl sulfur monochloride 1 Σ 575 453 -122 1.269
FO2 Dioxygen monofluoride 1 A' 1487 1094 -393 1.359
SSO Disulfur monoxide 1 A' 1166 953 -214 1.224
SSO Disulfur monoxide 2 A' 679 473 -206 1.435
SSO Disulfur monoxide 3 A' 380 273 -107 1.392
ClOO chloroperoxy radical 2 A' 414 333 -80 1.241
ClOO chloroperoxy radical 3 A' 201 119 -82 1.689
BCl boron monochloride 1 Σ 840 657 -184 1.280
ONONO Nitrosyl nitrite 9 B2 380 604 224 0.629
GeH2 germylene 1 A1 1856 892 -964 2.082
GeH2 germylene 2 A1 916 1800 884 0.509
H2OH2O water dimer 3 A' 3601 3190 -411 1.129
H2OH2O water dimer 6 A' 311 528 217 0.589
H2OH2O water dimer 7 A' 143 278 135 0.515
H2OH2O water dimer 8 A' 103 202 99 0.509
H2OH2O water dimer 10 A" 523 854 331 0.612
H2OH2O water dimer 11 A" 108 218 110 0.495
ClS2 Sulfur chloride 1 A' 662 487 -175 1.360
ClS2 Sulfur chloride 2 A' 450 363 -87 1.241
ClS2 Sulfur chloride 3 A' 196 153 -43 1.279
ZnCH3 Zinc monomethyl 6 E 315 632 317 0.498
H2POH Phosphinous acid 9 A" 375 223 -152 1.681
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.240