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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 LSDA/3-21G
Calculated values were scaled by 0.9836.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 547 -110 1.201
CH3COOH Acetic acid 18 A" 93 70 -23 1.326
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 544 -128 1.234
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 302 -80 1.263
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 250 -58 1.230
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 555 -140 1.252
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 232 -101 1.437
CH3CONH2 Acetamide 20 A 259 399 140 0.648
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C2H6O2S Dimethyl sulfone 26 B2 771 622 -149 1.240
C2H6O2S Dimethyl sulfone 27 B2 465 307 -158 1.513
CH3OH Methyl alcohol 12 A" 200 399 199 0.501
CH3OH Methyl alcohol 12 A" 200 397 197 0.503
CH3OH Methyl alcohol 12 A" 200 399 199 0.501
CH3OH Methyl alcohol 12 A" 200 397 197 0.503
C2H6O2S Dimethyl sulfone 7 A1 703 563 -140 1.248
C2H6O2S Dimethyl sulfone 8 A1 496 399 -97 1.244
C2H6O2S Dimethyl sulfone 9 A1 294 234 -60 1.259
C2H6O2S Dimethyl sulfone 13 A2 326 187 -139 1.744
C2H6O2S Dimethyl sulfone 19 B1 396 269 -127 1.473
C2H6O2S Dimethyl sulfone 20 B1 262 170 -92 1.537
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 310 96 0.690
CH3NH2 methyl amine 9 A' 780 565 -215 1.380
CH3CH2NH2 Ethylamine 13 A' 773 626 -147 1.236
CHONH2 formamide 12 A" 289 524 236 0.551
HNCO Isocyanic acid 4 A' 777 572 -205 1.358
HNCO Isocyanic acid 5 A' 577 425 -152 1.357
CH3SCH3 Dimethyl sulfide 7 A1 282 232 -50 1.215
CCl2O Phosgene 5 B2 849 696 -153 1.220
CHF2Cl difluorochloromethane 6 A' 413 339 -74 1.217
CHF2Cl difluorochloromethane 9 A" 366 305 -61 1.200
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.415
CF2Cl2 difluorodichloromethane 6 B1 902 747 -155 1.207
CF2Cl2 difluorodichloromethane 9 B2 446 371 -75 1.202
CF3Cl Methane, chlorotrifluoro- 3 A1 476 391 -85 1.219
C3F8 perfluoropropane 13 A2 276 192 -84 1.438
C5H8 1,3-Butadiene, 2-methyl- 22 A' 196 284 88 0.690
C3H6O 2-Propen-1-ol 22 A 377 299 -79 1.263
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.745
C2H2O2 Ethanedial 7 Au 127 198 71 0.640
C4H9N Pyrrolidine 36 A" 65 23 -42 2.817
CH3CH2CHO Propanal 24 A" 135 105 -30 1.290
C4H8O2 1,4-Dioxane 19 Au 288 231 -57 1.246
C5H8 Cyclopentene 18 A' 254 148 -106 1.716
C4H4N2 Pyridazine 13 A2 421 336 -85 1.253
N2H4 Hydrazine 12 B 966 502 -464 1.923
C4H4N2 Pyrazine 7 Au 350 279 -71 1.256
C2H2N4 sym-tetrazine 5 Au 335 241 -94 1.389
C2H2N4 sym-tetrazine 18 B3u 254 -114 -368 -2.234
C2N2 Cyanogen 4 Πg 503 773 270 0.651
C4H6O2 2,3-Butanedione 16 Au 48 -100 -148 -0.480
C4H6O2 2,3-Butanedione 21 Bg 240 -98 -338 -2.454
C2H3NO3 Oxamic acid 3 A' 2600 3319 719 0.783
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.297
C2H3NO3 Oxamic acid 21 A" 162 129 -33 1.255
C5H12 Propane, 2,2-dimethyl- 4 A2 198 284 86 0.697
C5H12 Propane, 2,2-dimethyl- 12 T1 203 340 137 0.597
C3H6O Oxetane 18 B1 90 62 -27 1.439
C3H6O Oxetane 23 B2 1228 983 -245 1.249
C3O2 Carbon suboxide 7 Πu 61 151 90 0.403
HCNO fulminic acid 5 Π 224 520 296 0.431
C6H10 1,5-Hexadiene 29 Bg 264 206 -58 1.280
C5H8 1,4-Pentadiene 16 A 137 303 166 0.453
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.286
C6H10 1,5-Hexadiene 14 Ag 351 283 -68 1.242
Zn(CH3)2 dimethyl zinc 11 E' 134 -131 -265 -1.021
CH2FCl fluorochloromethane 5 A' 760 631 -129 1.205
COBr2 Carbonic dibromide 4 B1 757 536 -221 1.411
COBr2 Carbonic dibromide 6 B2 512 342 -170 1.497
CH3SSCH3 Disulfide, dimethyl 11 A 240 191 -49 1.256
CH3SSCH3 Disulfide, dimethyl 13 A 117 91 -26 1.281
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 171 -56 1.324
CH3ONO Methyl nitrite 15 A" 186 128 -58 1.452
CH2D2 methane-d2 6 B1 3013 2268 -745 1.329
CH2D2 methane-d2 8 B2 2234 3066 832 0.729
C4N2 2-Butynedinitrile 6 Πg 504 910 406 0.554
C4N2 2-Butynedinitrile 8 Πu 472 696 224 0.678
CuO Copper Monoxide 1 Σ 640 1021 381 0.627
LiOH lithium hydroxide 3 Π 257 422 166 0.607
NaOH sodium hydroxide 3 Π 300 211 -89 1.424
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.333
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.335
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.333
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.335
CaO Calcium monoxide 1 Σ 732 572 -160 1.279
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.622
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.623
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.622
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.623
CCl2 dichloromethylene 2 A1 335 276 -60 1.216
CCl2 dichloromethylene 3 B2 758 598 -160 1.267
CH3OO methylperoxy radical 12 A" 170 133 -37 1.281
CH2OH Hydroxymethyl radical 9 A 234 356 122 0.656
CH2+ methylene cation 2 A1 968 797 -172 1.215
SF6 Sulfur Hexafluoride 4 T1u 616 415 -200 1.482
SF6 Sulfur Hexafluoride 5 T2g 525 347 -178 1.513
SF6 Sulfur Hexafluoride 6 T2u 347 220 -127 1.575
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 106 -252 3.383
C6H8 1,3,5-Hexatriene, (Z)- 35 B2 479 689 210 0.695
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 886 -250 1.282
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 163 -101 1.619
OH- hydroxide anion 1 Σ 3738 2712 -1027 1.379
OH Hydroxyl radical 1 Σ 3738 3130 -607 1.194
OH+ hydoxyl cation 1 Σ 3113 2545 -569 1.224
NF2 Difluoroamino radical 2 A1 573 455 -118 1.258
CCl carbon monochloride 1 Σ 877 687 -190 1.276
SO2 Sulfur dioxide 1 A1 1151 927 -224 1.242
SO2 Sulfur dioxide 2 A1 518 409 -109 1.266
SO2 Sulfur dioxide 3 B2 1362 1075 -287 1.267
SO3 Sulfur trioxide 1 A1' 1065 841 -224 1.266
SO3 Sulfur trioxide 2 A2" 498 317 -181 1.570
SO3 Sulfur trioxide 3 E' 1391 1118 -273 1.244
SO3 Sulfur trioxide 4 E' 530 397 -133 1.335
SeS Selenium monosulfide 1 Σ 556 454 -101 1.223
NH3 Ammonia 2 A1 950 450 -500 2.110
HCl Hydrogen chloride 1 Σ 2991 2576 -415 1.161
BF3+ boron trifluoride cation 4 E' 411 261 -150 1.574
BF3+ boron trifluoride cation 3 E' 1662 1223 -439 1.359
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.472
SiO2 silicon dioxide 3 Πu 273 136 -137 2.004
ClFO3 Perchloryl fluoride 6 E 405 221 -184 1.829
ClFO3 Perchloryl fluoride 5 E 589 359 -230 1.642
ClFO3 Perchloryl fluoride 4 E 1315 946 -369 1.390
ClFO3 Perchloryl fluoride 3 A1 549 333 -216 1.647
ClFO3 Perchloryl fluoride 2 A1 715 565 -150 1.266
ClFO3 Perchloryl fluoride 1 A1 1061 774 -287 1.371
HClO4 perchloric acid 12 A" 191 93 -98 2.058
C2Cl2 dichloroacetylene 4 Πg 333 579 246 0.575
HNO3 Nitric acid 7 A' 579 478 -101 1.212
H2SO4 Sulfuric acid 15 B 288 182 -106 1.584
H2SO4 Sulfuric acid 14 B 506 372 -134 1.359
H2SO4 Sulfuric acid 13 B 558 377 -181 1.478
H2SO4 Sulfuric acid 8 A 224 158 -66 1.422
H2SO4 Sulfuric acid 7 A 379 242 -136 1.563
H2SO4 Sulfuric acid 5 A 548 411 -138 1.335
H2SO4 Sulfuric acid 4 A 831 679 -153 1.225
SOCl2 thionyl chloride 2 A' 492 384 -108 1.283
SOCl2 thionyl chloride 3 A' 344 234 -110 1.470
SOCl2 thionyl chloride 4 A' 194 106 -88 1.837
HF Hydrogen fluoride 1 Σ 4138 3509 -629 1.179
PF5 Phosphorus pentafluoride 8 E" 520 381 -139 1.365
PF5 Phosphorus pentafluoride 6 E' 533 413 -120 1.292
PF5 Phosphorus pentafluoride 4 A2" 575 445 -130 1.292
SOCl2 thionyl chloride 6 A" 284 204 -80 1.395
PCl3 Phosphorus trichloride 2 A1 252 181 -71 1.394
H2O2 Hydrogen peroxide 4 A 371 30 -341 12.455
AsF5 Arsenic pentafluoride 7 E' 123 97 -26 1.268
F2O Difluorine monoxide 2 A1 461 375 -86 1.229
FOOF Perfluoroperoxide 1 A 1210 974 -236 1.242
NF3 Nitrogen trifluoride 2 A1 647 523 -124 1.237
NF3 Nitrogen trifluoride 4 E 492 379 -113 1.298
PF3 Phosphorus trifluoride 2 A1 487 382 -105 1.276
PF3 Phosphorus trifluoride 4 E 344 272 -72 1.266
SF4 Sulfur tetrafluoride 3 A1 532 378 -154 1.408
SF4 Sulfur tetrafluoride 4 A1 228 124 -104 1.836
SF4 Sulfur tetrafluoride 5 A2 412 327 -85 1.261
SF4 Sulfur tetrafluoride 7 B1 353 253 -100 1.398
SF4 Sulfur tetrafluoride 9 B2 475 376 -99 1.264
AlF3 Aluminum trifluoride 2 A2" 297 234 -63 1.267
SO2Cl2 Sulfuryl chloride 3 A1 408 275 -133 1.483
SO2Cl2 Sulfuryl chloride 4 A1 218 114 -104 1.919
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.807
SO2Cl2 Sulfuryl chloride 6 B1 586 410 -176 1.428
SO2Cl2 Sulfuryl chloride 7 B1 388 240 -148 1.619
SO2Cl2 Sulfuryl chloride 8 B2 1434 1149 -285 1.248
SO2Cl2 Sulfuryl chloride 9 B2 362 213 -149 1.699
O2+ diatomic oxygen cation 1 Σg 1906 1394 -512 1.367
O2+ diatomic oxygen cation 1 Σg 1906 1393 -513 1.368
O2+ diatomic oxygen cation 1 Σg 1906 1394 -512 1.367
O2+ diatomic oxygen cation 1 Σg 1906 1393 -513 1.368
C2Cl2+ dichloroacetylene cation 4 Πg 318 617 299 0.515
BeF2 Beryllium fluoride 3 Πu 343 252 -90 1.358
BrF3 Bromine trifluoride 1 A1 675 560 -115 1.206
BrF3 Bromine trifluoride 3 A1 242 146 -96 1.658
BrF3 Bromine trifluoride 6 B2 350 239 -111 1.464
S2Cl2 Disulfur dichloride 3 A 202 153 -49 1.321
S2Cl2 Disulfur dichloride 4 A 95 70 -25 1.358
S2Cl2 Disulfur dichloride 6 B 244 167 -77 1.464
HSO3F Fluorosulfonic acid 7 A 562 397 -165 1.416
HSO3F Fluorosulfonic acid 8 A 551 368 -183 1.498
HSO3F Fluorosulfonic acid 9 A 518 354 -164 1.463
HSO3F Fluorosulfonic acid 10 A 409 321 -88 1.272
HSO3F Fluorosulfonic acid 11 A 390 247 -143 1.578
HSO3F Fluorosulfonic acid 12 A 266 192 -74 1.382
FNO Nitrosyl fluoride 1 A' 1844 1515 -329 1.217
FNO3 Fluorine nitrate 7 A' 303 251 -52 1.208
BrF5 bromine pentafluoride 3 A1 369 230 -139 1.608
BrF5 bromine pentafluoride 4 B1 312 221 -91 1.411
BrF5 bromine pentafluoride 6 B2 281 125 -156 2.240
BrF5 bromine pentafluoride 8 E 415 266 -149 1.558
BrF5 bromine pentafluoride 9 E 237 159 -78 1.491
ClF3 Chlorine trifluoride 1 A1 752 586 -166 1.284
ClF3 Chlorine trifluoride 3 A1 328 113 -215 2.913
ClF3 Chlorine trifluoride 4 B1 328 267 -61 1.228
ClF3 Chlorine trifluoride 6 B2 442 227 -215 1.949
SO2Cl2 Sulfuryl chloride 1 A1 1205 958 -247 1.258
SO2Cl2 Sulfuryl chloride 2 A1 577 429 -148 1.344
S2Cl2 Disulfur dichloride 1 A 546 453 -93 1.206
S2Cl2 Disulfur dichloride 2 A 466 383 -83 1.217
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.245
NCl3 nitrogen trichloride 3 E 642 524 -118 1.225
Cl3PO Phosphoryl chloride 2 A1 481 366 -115 1.313
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.419
Cl3PO Phosphoryl chloride 4 E 590 449 -141 1.314
Cl3PO Phosphoryl chloride 5 E 333 251 -82 1.326
Cl3PO Phosphoryl chloride 6 E 187 133 -54 1.403
N2O4 Dinitrogen tetroxide 9 B2u 265 169 -96 1.564
SiCl4 Silane, tetrachloro- 4 T2 221 183 -38 1.207
PCl5 Phosphorus pentachloride 1 A1' 395 311 -84 1.272
PCl5 Phosphorus pentachloride 2 A1' 370 254 -116 1.455
PCl5 Phosphorus pentachloride 4 A2" 299 221 -78 1.351
PCl5 Phosphorus pentachloride 5 E' 592 469 -123 1.263
PCl5 Phosphorus pentachloride 6 E' 273 197 -76 1.388
PCl5 Phosphorus pentachloride 7 E' 100 58 -42 1.736
PCl5 Phosphorus pentachloride 8 E" 261 191 -70 1.367
O3 Ozone 2 A1 705 559 -146 1.261
HBr hydrogen bromide 1 Σ 2649 2183 -466 1.213
OClO Chlorine dioxide 1 A1 946 701 -244 1.348
OClO Chlorine dioxide 2 A1 448 316 -132 1.418
OClO Chlorine dioxide 3 B2 1110 784 -326 1.416
C3 carbon trimer 3 Πu 63 -51 -114 -1.253
S8 Octasulfur 2 A1 218 162 -56 1.343
S8 Octasulfur 3 B1 411 271 -140 1.514
S8 Octasulfur 4 B2 243 162 -81 1.499
S8 Octasulfur 6 E1 191 144 -47 1.326
S8 Octasulfur 8 E2 152 102 -50 1.488
S8 Octasulfur 10 E3 437 337 -100 1.297
S8 Octasulfur 11 E3 248 183 -65 1.355
N2O3 Dinitrogen trioxide 6 A' 241 350 109 0.689
N2O3 Dinitrogen trioxide 9 A" 63 166 103 0.380
P2H4 H2PPH2 7 A 169 98 -71 1.717
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.487
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.487
SCl2 Sulfur dichloride 3 B2 535 432 -103 1.239
SCl2 Sulfur dichloride 3 B2 535 432 -103 1.239
F3PO Phosphoryl fluoride 3 A1 472 380 -92 1.241
F3PO Phosphoryl fluoride 5 E 482 361 -121 1.334
F3PO Phosphoryl fluoride 6 E 336 259 -77 1.295
NaK Sodium Potassium 1 Σ 124 87 -38 1.435
Li2O dilithium oxide 3 Πu 112 19 -92 5.742
P4 Phosphorus tetramer 3 T2 467 383 -83 1.218
PS phosphorus sulfide 1 Σ 739 599 -140 1.233
S3 Sulfur trimer 1 A1 581 454 -127 1.279
S3 Sulfur trimer 2 A1 281 190 -91 1.480
S3 Sulfur trimer 3 B2 680 490 -190 1.387
Si2 Silicon diatomic 1 Σg 511 416 -95 1.228
H2S2 HSSH 4 A 417 341 -76 1.223
CuF Copper monofluoride 1 Σ 623 962 339 0.647
ND3 Ammonia-d3 2 A1 748 344 -404 2.171
PO2 Phosphorus dioxide 3 B2 1328 1092 -235 1.215
DO Hydroxyl-d 1 Σ 2720 2279 -441 1.194
B2Cl4 Diboron tetrachloride 9 E 104 85 -19 1.224
NH Imidogen 1 Σ 3283 2764 -519 1.188
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1192 -331 1.277
SiCl2 Dichlorosilylene 2 A1 201 149 -52 1.347
CaF Calcuium monofluoride 1 Σ 581 481 -100 1.209
ClONO2 Chlorine nitrate 7 A' 273 224 -50 1.222
NH2- amino anion 1 A1 3122 2595 -527 1.203
NH2- amino anion 3 B2 3190 2660 -531 1.200
SiH- silicon monohydride anion 1 Σ 2175 1787 -388 1.217
SiH- silicon monohydride anion 1 Σ 2175 1787 -388 1.217
SiH- silicon monohydride anion 1 Σ 2175 1787 -388 1.217
SiH- silicon monohydride anion 1 Σ 2175 1787 -388 1.217
DF Hydrofluoric acid-d 1 Σ 2998 2544 -454 1.179
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.373
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.682
SF5Cl sulfur chloropentafluoride 11 E 397 234 -163 1.700
SF2 sulfur difluoride 2 A1 355 276 -79 1.285
SCl sulfur monochloride 1 Σ 575 476 -98 1.207
SCl sulfur monochloride 1 Σ 575 476 -98 1.207
FO2 Dioxygen monofluoride 1 A' 1487 1211 -276 1.228
FO2 Dioxygen monofluoride 2 A' 579 835 256 0.693
H3O+ hydronium 2 A1 954 553 -402 1.727
H2OH2O water dimer 7 A' 143 498 355 0.287
H2OH2O water dimer 8 A' 103 268 165 0.384
H2OH2O water dimer 10 A" 523 1023 500 0.511
H2OH2O water dimer 11 A" 108 254 146 0.425
H2OH2O water dimer 12 A" 88 -337 -425 -0.261
PCl phosphorus chloride 1 Σ 577 451 -126 1.281
ClOO chloroperoxy radical 3 A' 201 305 104 0.660
B2H6 Diborane 14 B2u 368 302 -66 1.217
SSO Disulfur monoxide 1 A' 1166 963 -203 1.211
SSO Disulfur monoxide 2 A' 679 472 -207 1.437
SSO Disulfur monoxide 3 A' 380 271 -109 1.400
S2 Sulfur diatomic 1 Σg 726 552 -173 1.314
GeH2 germylene 1 A1 1856 886 -970 2.094
GeH2 germylene 2 A1 916 1800 884 0.509
H2OH2O water dimer 3 A' 3601 3050 -551 1.181
H2OH2O water dimer 6 A' 311 833 522 0.373
ONONO Nitrosyl nitrite 9 B2 380 584 204 0.651
H2POH Phosphinous acid 9 A" 375 203 -172 1.846
Mg2 Magnesium diatomic 1 Σg 51 111 60 0.460
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.340
ClS2 Sulfur chloride 1 A' 662 526 -136 1.258
ClS2 Sulfur chloride 2 A' 450 372 -78 1.210
ClS2 Sulfur chloride 3 A' 196 150 -46 1.309
ZnCH3 Zinc monomethyl 3 A1 445 700 255 0.636
ZnCH3 Zinc monomethyl 6 E 315 656 341 0.480
ZnCH2 Zinc methylene 3 A1 514 748 234 0.687
ZnCH2 Zinc methylene 4 B1 525 766 242 0.685
ONONO Nitrosyl nitrite 6 B1 140 116 -24 1.210
Mg2 Magnesium diatomic 1 Σg 51 111 60 0.460
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.340