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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 CISD/6-31G
Calculated values were scaled by 0.9378.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 322 122 0.621
C2H2 Acetylene 4 Πg 612 491 -121 1.246
CHONH2 formamide 12 A" 289 462 174 0.624
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.208
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.459
CH3COOCH3 methyl acetate 27 A" 110 85 -25 1.287
C6H4O2 parabenzoquinone 30 B3u 109 88 -20 1.230
C3H2N2 Malononitrile 6 A1 167 138 -29 1.212
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.219
CO2 Carbon dioxide 3 Πu 667 534 -133 1.248
C2H4O3 trioxolane124 21 B 193 155 -38 1.245
HOCN cyanic acid 5 A' 460 344 -116 1.338
C4H6O2 2,3-Butanedione 21 Bg 240 114 -126 2.107
C2H3NO3 Oxamic acid 3 A' 2600 3489 889 0.745
C2H3NO3 Oxamic acid 15 A' 328 271 -57 1.211
C2H3NO3 Oxamic acid 16 A" 984 763 -221 1.290
C2H3NO3 Oxamic acid 17 A" 815 637 -178 1.280
C2H3NO3 Oxamic acid 18 A" 745 593 -152 1.257
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.725
HCNO fulminic acid 3 Σ 1254 1023 -231 1.226
HCNO fulminic acid 5 Π 224 327 103 0.686
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.242
COBr2 Carbonic dibromide 4 B1 757 478 -279 1.584
COBr2 Carbonic dibromide 6 B2 512 326 -186 1.572
CH2D2 methane-d2 6 B1 3013 2185 -828 1.379
CH2D2 methane-d2 8 B2 2234 2953 719 0.756
HCCCN Cyanoacetylene 6 Π 499 275 -224 1.813
HCCCN Cyanoacetylene 7 Π 222 184 -38 1.206
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.683
SiF2 Silicon difluoride 2 A1 278 230 -48 1.207
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.321
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 100 -71 1.705
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 100 -71 1.710
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.321
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 100 -71 1.705
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 100 -71 1.710
CCl2 dichloromethylene 1 A1 730 585 -145 1.247
CCl2 dichloromethylene 2 A1 335 273 -62 1.227
CCl2 dichloromethylene 3 B2 758 569 -189 1.332
CH3OO methylperoxy radical 12 A" 170 136 -34 1.251
CH3 Methyl radical 2 A2" 606 469 -137 1.293
SO2F2 Sulfuryl fluoride 1 A1 1269 872 -397 1.456
SO2F2 Sulfuryl fluoride 2 A1 848 687 -161 1.234
SO2F2 Sulfuryl fluoride 3 A1 544 361 -183 1.506
SO2F2 Sulfuryl fluoride 4 A1 385 250 -135 1.539
SO2F2 Sulfuryl fluoride 5 A2 388 239 -149 1.625
SO2F2 Sulfuryl fluoride 7 B1 539 326 -213 1.655
SO2F2 Sulfuryl fluoride 8 B2 1502 951 -551 1.579
SO2F2 Sulfuryl fluoride 9 B2 553 357 -196 1.550
HCCF Fluoroacetylene 5 Π 367 294 -73 1.250
H2CCCCH2 Butatriene 10 B2g 544 160 -384 3.406
OH- hydroxide anion 1 Σ 3738 2954 -784 1.266
OH Hydroxyl radical 1 Σ 3738 3247 -491 1.151
CCl+ carbon monochloride cation 1 Σ 1175 921 -254 1.276
SiH2Cl2 dichlorosilane 3 A1 527 426 -101 1.238
SiH2Cl2 dichlorosilane 4 A1 188 151 -37 1.244
SiH2Cl2 dichlorosilane 9 B2 590 482 -108 1.225
SO2 Sulfur dioxide 1 A1 1151 897 -255 1.284
SO2 Sulfur dioxide 2 A1 518 389 -128 1.329
SO2 Sulfur dioxide 3 B2 1362 1046 -316 1.302
SeS- selenium monosulfide anion 1 Σ 469 353 -116 1.328
SeS Selenium monosulfide 1 Σ 556 430 -126 1.293
KCl Potassium Chloride 1 Σ 281 228 -53 1.232
C2Cl2+ dichloroacetylene cation 4 Πg 318 264 -54 1.205
C2Cl2+ dichloroacetylene cation 5 Πu 233 154 -79 1.515
HClO4 perchloric acid 3 A' 1180 585 -595 2.016
HClO4 perchloric acid 4 A' 1038 551 -487 1.885
HClO4 perchloric acid 5 A' 711 434 -277 1.638
HClO4 perchloric acid 6 A' 569 265 -304 2.150
HClO4 perchloric acid 7 A' 548 249 -299 2.198
HClO4 perchloric acid 8 A' 405 204 -201 1.987
HClO4 perchloric acid 9 A" 1242 567 -675 2.189
HClO4 perchloric acid 10 A" 576 288 -288 2.002
HClO4 perchloric acid 11 A" 408 211 -197 1.937
HClO4 perchloric acid 12 A" 191 -144 -335 -1.329
BF3+ boron trifluoride cation 4 E' 411 330 -81 1.244
HCl Hydrogen chloride 1 Σ 2991 2504 -487 1.195
HCl+ hydrogen chloride cation 1 Σ 2674 2259 -415 1.184
HF Hydrogen fluoride 1 Σ 4138 3557 -581 1.163
NH3 Ammonia 2 A1 950 711 -239 1.336
KH Potassium hydride 1 Σ 984 796 -187 1.235
SOCl2 thionyl chloride 1 A' 1251 943 -308 1.327
SOCl2 thionyl chloride 2 A' 492 362 -130 1.357
SOCl2 thionyl chloride 3 A' 344 246 -98 1.398
SOCl2 thionyl chloride 4 A' 194 128 -66 1.520
SOCl2 thionyl chloride 5 A" 455 356 -99 1.278
SOCl2 thionyl chloride 6 A" 284 201 -83 1.416
Cl2 Chlorine diatomic 1 Σg 560 393 -166 1.423
HN3 hydrogen azide 6 A" 607 461 -146 1.318
MgF2 Magnesium fluoride 3 Πu 165 115 -50 1.432
F2SO Thionyl Fluoride 1 A' 1335 990 -345 1.349
F2SO Thionyl Fluoride 3 A' 530 385 -146 1.379
F2SO Thionyl Fluoride 4 A' 378 262 -116 1.443
F2SO Thionyl Fluoride 6 A" 393 273 -119 1.437
FOOF Perfluoroperoxide 1 A 1210 848 -362 1.427
FOOF Perfluoroperoxide 4 A 202 160 -42 1.259
SF4 Sulfur tetrafluoride 3 A1 532 410 -122 1.298
SF4 Sulfur tetrafluoride 4 A1 228 104 -124 2.199
BeCl2 Beryllium chloride 3 Πu 238 190 -48 1.252
BrF5 bromine pentafluoride 4 B1 312 255 -57 1.224
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.340
BrF5 bromine pentafluoride 9 E 237 188 -49 1.262
ClF+ clorine monofluoride cation 1 Σ 870 631 -239 1.379
ZnCN Zinc monocyanide 3 Π 212 161 -51 1.313
GeCl Germanium monochloride 1 Σ 408 313 -95 1.303
HBr hydrogen bromide 1 Σ 2649 2249 -400 1.178
GeCl2 Germanium dichloride 1 A1 409 325 -84 1.258
GeCl2 Germanium dichloride 2 A1 160 133 -27 1.202
SCl2 Sulfur dichloride 1 A1 525 394 -131 1.333
SCl2 Sulfur dichloride 1 A1 525 394 -131 1.333
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.424
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.424
SCl2 Sulfur dichloride 3 B2 535 401 -134 1.336
SCl2 Sulfur dichloride 3 B2 535 401 -134 1.336
SCl2 Sulfur dichloride 1 A1 525 394 -131 1.333
SCl2 Sulfur dichloride 1 A1 525 394 -131 1.333
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.424
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.424
SCl2 Sulfur dichloride 3 B2 535 401 -134 1.336
SCl2 Sulfur dichloride 3 B2 535 401 -134 1.336
NaK Sodium Potassium 1 Σ 124 101 -23 1.231
C3 carbon trimer 3 Πu 63 -111 -175 -0.569
NCl nitrogen monochloride 1 Σ 828 612 -216 1.352
PS+ phosphorus monosulfide cation 1 Σ 845 688 -156 1.227
S3- Sulfur trimer anion 3 B2 594 -304 -898 -1.955
S3 Sulfur trimer 1 A1 581 464 -117 1.251
S3 Sulfur trimer 2 A1 281 200 -81 1.406
Si2 Silicon diatomic 1 Σg 511 414 -97 1.235
AlCl Aluminum monochloride 1 Σ 482 370 -112 1.303
BF Boron monofluoride 1 Σ 1402 1145 -257 1.224
KrF2 Krypton difluoride 1 Σg 449 323 -126 1.388
KrF2 Krypton difluoride 3 Πu 235 169 -66 1.393
SiH- silicon monohydride anion 1 Σ 2175 1550 -625 1.403
SiH- silicon monohydride anion 1 Σ 2175 1549 -626 1.404
SiH- silicon monohydride anion 1 Σ 2175 1550 -625 1.403
SiH- silicon monohydride anion 1 Σ 2175 1549 -626 1.404
SF5Cl sulfur chloropentafluoride 3 A1 602 454 -148 1.326
SF5Cl sulfur chloropentafluoride 4 A1 402 307 -95 1.309
SF5Cl sulfur chloropentafluoride 5 B1 625 336 -289 1.858
SF5Cl sulfur chloropentafluoride 7 B2 505 236 -269 2.142
SF5Cl sulfur chloropentafluoride 9 E 579 395 -184 1.467
SF5Cl sulfur chloropentafluoride 10 E 441 293 -148 1.503
SF5Cl sulfur chloropentafluoride 11 E 397 181 -216 2.189
SF2 sulfur difluoride 2 A1 355 262 -93 1.355
SO+ sulfur monoxide cation 1 Σ 1360 1042 -318 1.306
BrCl Bromine monochloride 1 Σ 444 325 -119 1.367
PH- phosphorus monohydride anion 1 Σ 2230 1850 -380 1.205
AlH+ aluminum monohydride cation 1 Σ 1620 1212 -408 1.337
NBr nitrogen monobromide 1 Σ 692 469 -223 1.475
H3O+ hydronium 2 A1 954 498 -456 1.915
ZnH2 Zinc hydride 3 Πu 633 474 -159 1.335
MgH+ magnesium monohydride cation 1 Σ 1699 1400 -299 1.213
DF Hydrofluoric acid-d 1 Σ 2998 2579 -419 1.162
PO+ phosphorus monoxide cation 1 Σ 1405 1141 -264 1.232
CaH Calcium monohydride 1 Σ 1298 1035 -263 1.254
HS2 Thiosulfeno radical 3 A' 596 449 -147 1.328
ClONO2 Chlorine nitrate 9 A" 124 94 -29 1.313
SCl sulfur monochloride 1 Σ 575 472 -102 1.217
BrO Bromine monoxide 1 Σ 726 557 -169 1.303
SCN thiocyanato radical 2 Σ 762 614 -148 1.240
PF+ phosphorus monofluoride cation 1 Σ 1053 834 -219 1.263
GaCl Gallium monochloride 1 Σ 365 303 -63 1.207
CHBr bromomethylene 3 A' 676 508 -168 1.330
CHBr bromomethylene 3 A' 733 601 -132 1.219
SiCl3 trichlorosilyl radical 1 A1 470 374 -96 1.257
SiCl3 trichlorosilyl radical 3 E 582 480 -102 1.212
BBr Boron monobromide 1 Σ 684 519 -166 1.320
NCO isocyanato radical 1 Σ 1921 1575 -346 1.220
AlN Aluminum nitride 1 Σ 747 605 -142 1.235
GeH2 germylene 1 A1 1856 872 -984 2.128
GeH2 germylene 2 A1 916 1727 811 0.530
H2POH Phosphinous acid 9 A" 375 231 -144 1.623
Mg2 Magnesium diatomic 1 Σg 51 13 -38 3.968
ZnCH3 Zinc monomethyl 6 E 315 613 298 0.514
NNS Nitrogen sulfide 2 Σ 752 473 -279 1.589