return to home page

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 CID/6-31G
Calculated values were scaled by 0.9352.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 321 121 0.624
CHONH2 formamide 12 A" 289 459 171 0.629
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.213
C2H2 Acetylene 4 Πg 612 500 -112 1.223
CH3COOCH3 methyl acetate 27 A" 110 87 -23 1.263
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.458
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.235
C3H2N2 Malononitrile 6 A1 167 137 -30 1.216
C4H8O Furan, tetrahydro- 17 A 286 233 -53 1.226
CO2 Carbon dioxide 3 Πu 667 537 -130 1.241
C2H4O3 trioxolane124 21 B 193 155 -38 1.245
HOCN cyanic acid 5 A' 460 347 -113 1.327
C2H3NO3 Oxamic acid 15 A' 328 271 -57 1.211
C2H3NO3 Oxamic acid 16 A" 984 762 -222 1.292
C2H3NO3 Oxamic acid 17 A" 815 633 -182 1.287
C2H3NO3 Oxamic acid 18 A" 745 589 -156 1.264
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.744
C4H6O2 2,3-Butanedione 21 Bg 240 114 -126 2.099
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
HCNO fulminic acid 5 Π 224 348 123 0.645
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.245
CH3SSCH3 Disulfide, dimethyl 10 A 509 409 -100 1.243
CH3SSCH3 Disulfide, dimethyl 11 A 240 193 -47 1.241
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.622
CH3SSCH3 Disulfide, dimethyl 23 B 274 221 -53 1.241
COBr2 Carbonic dibromide 4 B1 757 478 -279 1.583
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.563
CH2D2 methane-d2 6 B1 3013 2186 -827 1.378
CH2D2 methane-d2 8 B2 2234 2955 721 0.756
HCCCN Cyanoacetylene 6 Π 499 275 -224 1.811
HCCCN Cyanoacetylene 7 Π 222 184 -38 1.206
CCl2 dichloromethylene 1 A1 730 590 -140 1.237
CCl2 dichloromethylene 2 A1 335 276 -59 1.215
CCl2 dichloromethylene 3 B2 758 577 -181 1.315
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.683
ZnS Zinc sulfide 1 Σ 459 380 -79 1.208
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.663
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.663
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.663
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.663
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 99 -72 1.732
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.738
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 99 -72 1.732
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.738
SiF2 Silicon difluoride 2 A1 278 232 -46 1.201
CH3OO methylperoxy radical 12 A" 170 134 -36 1.269
CH3 Methyl radical 2 A2" 606 466 -141 1.302
SF6 Sulfur Hexafluoride 1 A1g 774 634 -139 1.220
SF6 Sulfur Hexafluoride 4 T1u 616 420 -195 1.465
SF6 Sulfur Hexafluoride 5 T2g 525 352 -173 1.493
SF6 Sulfur Hexafluoride 6 T2u 347 235 -112 1.475
SO2F2 Sulfuryl fluoride 1 A1 1269 878 -391 1.445
SO2F2 Sulfuryl fluoride 2 A1 848 691 -157 1.226
SO2F2 Sulfuryl fluoride 3 A1 544 365 -179 1.491
SO2F2 Sulfuryl fluoride 4 A1 385 252 -133 1.529
SO2F2 Sulfuryl fluoride 5 A2 388 240 -148 1.617
SO2F2 Sulfuryl fluoride 7 B1 539 329 -210 1.640
SO2F2 Sulfuryl fluoride 8 B2 1502 962 -540 1.561
SO2F2 Sulfuryl fluoride 9 B2 553 359 -194 1.539
HCCF Fluoroacetylene 5 Π 367 300 -67 1.225
H2CCCCH2 Butatriene 10 B2g 544 130 -414 4.190
H2CCCCH2 Butatriene 18 B3u 215 177 -38 1.212
OH- hydroxide anion 1 Σ 3738 2993 -745 1.249
OH Hydroxyl radical 1 Σ 3738 3279 -459 1.140
CCl+ carbon monochloride cation 1 Σ 1175 963 -212 1.220
SiH2Cl2 dichlorosilane 3 A1 527 426 -101 1.236
SiH2Cl2 dichlorosilane 4 A1 188 151 -37 1.241
SiH2Cl2 dichlorosilane 9 B2 590 483 -107 1.222
SO2 Sulfur dioxide 1 A1 1151 918 -233 1.254
SO2 Sulfur dioxide 2 A1 518 395 -122 1.309
SO2 Sulfur dioxide 3 B2 1362 1105 -257 1.233
SeS- selenium monosulfide anion 1 Σ 469 357 -112 1.314
SeS Selenium monosulfide 1 Σ 556 434 -121 1.280
KCl Potassium Chloride 1 Σ 281 228 -53 1.233
C2Cl2+ dichloroacetylene cation 4 Πg 318 253 -65 1.258
C2Cl2+ dichloroacetylene cation 5 Πu 233 153 -80 1.522
HClO4 perchloric acid 3 A' 1180 603 -577 1.956
HClO4 perchloric acid 4 A' 1038 529 -509 1.962
HClO4 perchloric acid 5 A' 711 405 -306 1.756
HClO4 perchloric acid 6 A' 569 260 -309 2.190
HClO4 perchloric acid 7 A' 548 244 -304 2.248
HClO4 perchloric acid 8 A' 405 203 -202 1.995
HClO4 perchloric acid 9 A" 1242 550 -692 2.258
HClO4 perchloric acid 10 A" 576 287 -289 2.010
HClO4 perchloric acid 11 A" 408 208 -200 1.966
HClO4 perchloric acid 12 A" 191 -142 -333 -1.348
BF3+ boron trifluoride cation 4 E' 411 339 -72 1.211
HCl Hydrogen chloride 1 Σ 2991 2513 -477 1.190
HF Hydrogen fluoride 1 Σ 4138 3575 -564 1.158
NH3 Ammonia 2 A1 950 707 -243 1.343
SOCl2 thionyl chloride 1 A' 1251 981 -270 1.275
SOCl2 thionyl chloride 2 A' 492 361 -131 1.363
SOCl2 thionyl chloride 3 A' 344 248 -96 1.387
SOCl2 thionyl chloride 4 A' 194 128 -66 1.516
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 199 -85 1.424
FOOF Perfluoroperoxide 4 A 202 158 -44 1.277
FOOF Perfluoroperoxide 1 A 1210 856 -354 1.414
MgF2 Magnesium fluoride 3 Πu 165 116 -49 1.423
HN3 hydrogen azide 6 A" 607 455 -152 1.333
Cl2 Chlorine diatomic 1 Σg 560 400 -160 1.400
ClF+ clorine monofluoride cation 1 Σ 870 1470 600 0.592
BrF5 bromine pentafluoride 9 E 237 189 -48 1.257
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.335
BrF5 bromine pentafluoride 4 B1 312 256 -56 1.221
F2SO Thionyl Fluoride 6 A" 393 275 -118 1.428
F2SO Thionyl Fluoride 4 A' 378 265 -113 1.425
F2SO Thionyl Fluoride 3 A' 530 389 -142 1.365
F2SO Thionyl Fluoride 1 A' 1335 1010 -325 1.322
NO Nitric oxide 1 Σ 1904 3423 1519 0.556
ZnCN Zinc monocyanide 3 Π 212 160 -52 1.323
NaK Sodium Potassium 1 Σ 124 103 -21 1.207
C3 carbon trimer 3 Πu 63 -124 -187 -0.511
GeCl Germanium monochloride 1 Σ 408 314 -93 1.297
SF4 Sulfur tetrafluoride 4 A1 228 103 -125 2.218
AlCl Aluminum monochloride 1 Σ 482 370 -112 1.303
SF4 Sulfur tetrafluoride 3 A1 532 411 -121 1.294
GeCl2 Germanium dichloride 1 A1 409 327 -82 1.252
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.325
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.325
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.325
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.325
SCl2 Sulfur dichloride 2 A1 208 147 -61 1.416
SCl2 Sulfur dichloride 2 A1 208 147 -61 1.416
SCl2 Sulfur dichloride 2 A1 208 147 -61 1.416
SCl2 Sulfur dichloride 2 A1 208 147 -61 1.416
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.323
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.323
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.323
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.323
S3- Sulfur trimer anion 3 B2 594 -736 -1331 -0.807
S3 Sulfur trimer 1 A1 581 474 -107 1.226
S3 Sulfur trimer 2 A1 281 204 -77 1.378
Si2 Silicon diatomic 1 Σg 511 416 -95 1.229
BeCl2 Beryllium chloride 3 Πu 238 191 -47 1.245
SF2 sulfur difluoride 2 A1 355 264 -91 1.342
SO+ sulfur monoxide cation 1 Σ 1360 1104 -256 1.232
SCN thiocyanato radical 1 Σ 1942 2381 439 0.816
SCN thiocyanato radical 2 Σ 762 608 -154 1.254
AlH+ aluminum monohydride cation 1 Σ 1620 1298 -322 1.248
H3O+ hydronium 2 A1 954 501 -453 1.903
ZnH2 Zinc hydride 3 Πu 633 478 -154 1.323
DF Hydrofluoric acid-d 1 Σ 2998 2592 -406 1.157
CaH Calcium monohydride 1 Σ 1298 1063 -236 1.222
ClONO2 Chlorine nitrate 9 A" 124 93 -31 1.333
BF Boron monofluoride 1 Σ 1402 1152 -250 1.217
KrF2 Krypton difluoride 1 Σg 449 365 -84 1.231
KrF2 Krypton difluoride 3 Πu 235 180 -55 1.306
SiH- silicon monohydride anion 1 Σ 2175 1571 -604 1.384
SiH- silicon monohydride anion 1 Σ 2175 1571 -604 1.385
SiH- silicon monohydride anion 1 Σ 2175 1571 -604 1.384
SiH- silicon monohydride anion 1 Σ 2175 1571 -604 1.385
SF5Cl sulfur chloropentafluoride 3 A1 602 454 -148 1.325
SF5Cl sulfur chloropentafluoride 4 A1 402 307 -95 1.310
SF5Cl sulfur chloropentafluoride 5 B1 625 336 -289 1.858
SF5Cl sulfur chloropentafluoride 7 B2 505 236 -269 2.141
SF5Cl sulfur chloropentafluoride 9 E 579 395 -184 1.466
SF5Cl sulfur chloropentafluoride 10 E 441 294 -147 1.502
SF5Cl sulfur chloropentafluoride 11 E 397 181 -216 2.189
BrCl Bromine monochloride 1 Σ 444 329 -115 1.350
BrF+ bromine fluoride cation 1 Σ 750 1340 590 0.560
PF+ phosphorus monofluoride cation 1 Σ 1053 850 -203 1.239
GaCl Gallium monochloride 1 Σ 365 303 -63 1.207
CHBr bromomethylene 3 A' 676 513 -164 1.319
CHBr bromomethylene 3 A' 733 607 -126 1.208
SiCl3 trichlorosilyl radical 1 A1 470 376 -94 1.250
SiCl3 trichlorosilyl radical 3 E 582 483 -99 1.206
BBr Boron monobromide 1 Σ 684 521 -163 1.313
NCO isocyanato radical 1 Σ 1921 1496 -425 1.284
GeH2 germylene 1 A1 1856 874 -982 2.122
GeH2 germylene 2 A1 916 1735 819 0.528
H2POH Phosphinous acid 9 A" 375 232 -143 1.619
Mg2 Magnesium diatomic 1 Σg 51 13 -38 3.926
ZnCH3 Zinc monomethyl 6 E 315 612 297 0.515
OBrO OBrO 1 A1 799 640 -159 1.249
OBrO OBrO 2 A1 312 249 -63 1.254
OBrO OBrO 3 B2 849 669 -179 1.268
NNS Nitrogen sulfide 2 Σ 752 464 -288 1.622