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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
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
C2H2 Acetylene 4 Πg 612 491 -121 1.246
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
SiF2 Silicon difluoride 2 A1 278 230 -48 1.207
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.683
HCCCN Cyanoacetylene 7 Π 222 184 -38 1.206
HCCCN Cyanoacetylene 6 Π 499 275 -224 1.813
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)- 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)- 32 A" 171 100 -71 1.705
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 100 -71 1.710
CH2D2 methane-d2 8 B2 2234 2953 719 0.756
CH2D2 methane-d2 6 B1 3013 2185 -828 1.379
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)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
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
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
CH3OO methylperoxy radical 12 A" 170 136 -34 1.251
HCCF Fluoroacetylene 5 Π 367 294 -73 1.250
CH3 Methyl radical 2 A2" 606 469 -137 1.293
OH- hydroxide anion 1 Σ 3738 2954 -784 1.266
HClO4 perchloric acid 12 A" 191 -144 -335 -1.329
HCl+ hydrogen chloride cation 1 Σ 2674 2259 -415 1.184
H2CCCCH2 Butatriene 10 B2g 544 160 -384 3.406
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
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
F2SO Thionyl Fluoride 6 A" 393 273 -119 1.437
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
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
BF3+ boron trifluoride cation 4 E' 411 330 -81 1.244
HCl Hydrogen chloride 1 Σ 2991 2504 -487 1.195
HF Hydrogen fluoride 1 Σ 4138 3557 -581 1.163
NH3 Ammonia 2 A1 950 711 -239 1.336
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.340
BrF5 bromine pentafluoride 9 E 237 188 -49 1.262
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
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
C3 carbon trimer 3 Πu 63 -111 -175 -0.569
KH Potassium hydride 1 Σ 984 796 -187 1.235
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 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 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 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
SO+ sulfur monoxide cation 1 Σ 1360 1042 -318 1.306
BrF5 bromine pentafluoride 4 B1 312 255 -57 1.224
ZnH2 Zinc hydride 3 Πu 633 474 -159 1.335
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
ClONO2 Chlorine nitrate 9 A" 124 94 -29 1.313
AlCl Aluminum monochloride 1 Σ 482 370 -112 1.303
SCN thiocyanato radical 2 Σ 762 614 -148 1.240
PF+ phosphorus monofluoride cation 1 Σ 1053 834 -219 1.263
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
NCl nitrogen monochloride 1 Σ 828 612 -216 1.352
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
SCl sulfur monochloride 1 Σ 575 472 -102 1.217
BrO Bromine monoxide 1 Σ 726 557 -169 1.303
GaCl Gallium monochloride 1 Σ 365 303 -63 1.207
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
MgH+ magnesium monohydride cation 1 Σ 1699 1400 -299 1.213
GeH2 germylene 1 A1 1856 872 -984 2.128
GeH2 germylene 2 A1 916 1727 811 0.530
CHBr bromomethylene 3 A' 676 508 -168 1.330
CHBr bromomethylene 3 A' 733 601 -132 1.219
NNS Nitrogen sulfide 2 Σ 752 473 -279 1.589
BBr Boron monobromide 1 Σ 684 519 -166 1.320
Mg2 Magnesium diatomic 1 Σg 51 13 -38 3.968
AlN Aluminum nitride 1 Σ 747 605 -142 1.235
ZnCH3 Zinc monomethyl 6 E 315 613 298 0.514
SiCl3 trichlorosilyl radical 1 A1 470 374 -96 1.257
SiCl3 trichlorosilyl radical 3 E 582 480 -102 1.212
NCO isocyanato radical 1 Σ 1921 1575 -346 1.220
H2POH Phosphinous acid 9 A" 375 231 -144 1.623