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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 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
C2H2 Acetylene 4 Πg 612 500 -112 1.223
CHONH2 formamide 12 A" 289 459 171 0.629
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.458
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.213
CH3COOCH3 methyl acetate 27 A" 110 87 -23 1.263
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.235
C3H2N2 Malononitrile 6 A1 167 137 -30 1.216
C2H4O3 trioxolane124 21 B 193 155 -38 1.245
C4H8O Furan, tetrahydro- 17 A 286 233 -53 1.226
CO2 Carbon dioxide 3 Πu 667 537 -130 1.241
HOCN cyanic acid 5 A' 460 347 -113 1.327
C4H6O2 2,3-Butanedione 21 Bg 240 114 -126 2.099
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
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
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
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
ZnS Zinc sulfide 1 Σ 459 380 -79 1.208
SiF2 Silicon difluoride 2 A1 278 232 -46 1.201
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 1.811
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
CH3SSCH3 Disulfide, dimethyl 23 B 274 221 -53 1.241
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.622
CH3SSCH3 Disulfide, dimethyl 11 A 240 193 -47 1.241
CH3SSCH3 Disulfide, dimethyl 10 A 509 409 -100 1.243
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
CH3OO methylperoxy radical 12 A" 170 134 -36 1.269
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
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
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
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
CH3 Methyl radical 2 A2" 606 466 -141 1.302
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
BF3+ boron trifluoride cation 4 E' 411 339 -72 1.211
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
Cl2 Chlorine diatomic 1 Σg 560 400 -160 1.400
HN3 hydrogen azide 6 A" 607 455 -152 1.333
MgF2 Magnesium fluoride 3 Πu 165 116 -49 1.423
HCCF Fluoroacetylene 5 Π 367 300 -67 1.225
FOOF Perfluoroperoxide 1 A 1210 856 -354 1.414
FOOF Perfluoroperoxide 4 A 202 158 -44 1.277
H2CCCCH2 Butatriene 10 B2g 544 130 -414 4.190
H2CCCCH2 Butatriene 18 B3u 215 177 -38 1.212
BeCl2 Beryllium chloride 3 Πu 238 191 -47 1.245
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
BrF5 bromine pentafluoride 4 B1 312 256 -56 1.221
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.335
BrF5 bromine pentafluoride 9 E 237 189 -48 1.257
HClO4 perchloric acid 9 A" 1242 550 -692 2.258
ClF+ clorine monofluoride cation 1 Σ 870 1470 600 0.592
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
HCl Hydrogen chloride 1 Σ 2991 2513 -477 1.190
HF Hydrogen fluoride 1 Σ 4138 3575 -564 1.158
ZnCN Zinc monocyanide 3 Π 212 160 -52 1.323
NH3 Ammonia 2 A1 950 707 -243 1.343
GeCl Germanium monochloride 1 Σ 408 314 -93 1.297
SOCl2 thionyl chloride 1 A' 1251 981 -270 1.275
GeCl2 Germanium dichloride 1 A1 409 327 -82 1.252
SOCl2 thionyl chloride 2 A' 492 361 -131 1.363
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
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
NaK Sodium Potassium 1 Σ 124 103 -21 1.207
C3 carbon trimer 3 Πu 63 -124 -187 -0.511
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
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
AlCl Aluminum monochloride 1 Σ 482 370 -112 1.303
F2SO Thionyl Fluoride 1 A' 1335 1010 -325 1.322
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
F2SO Thionyl Fluoride 3 A' 530 389 -142 1.365
F2SO Thionyl Fluoride 4 A' 378 265 -113 1.425
F2SO Thionyl Fluoride 6 A" 393 275 -118 1.428
SF4 Sulfur tetrafluoride 3 A1 532 411 -121 1.294
SF4 Sulfur tetrafluoride 4 A1 228 103 -125 2.218
SF2 sulfur difluoride 2 A1 355 264 -91 1.342
SO+ sulfur monoxide cation 1 Σ 1360 1104 -256 1.232
BrCl Bromine monochloride 1 Σ 444 329 -115 1.350
BrF+ bromine fluoride cation 1 Σ 750 1340 590 0.560
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
NO Nitric oxide 1 Σ 1904 3423 1519 0.556
BF Boron monofluoride 1 Σ 1402 1152 -250 1.217
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
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
SCN thiocyanato radical 1 Σ 1942 2381 439 0.816
SCN thiocyanato radical 2 Σ 762 608 -154 1.254
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
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
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
NNS Nitrogen sulfide 2 Σ 752 464 -288 1.622