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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 CCD/6-31G
Calculated values were scaled by 0.9595.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 329 129 0.607
C2H2 Acetylene 4 Πg 612 446 -166 1.373
HCN+ hydrogen cyanide cation 1 Σ 3050 3503 453 0.871
HCN+ hydrogen cyanide cation 2 Σ 1800 2748 948 0.655
CHONH2 formamide 12 A" 289 436 148 0.662
HNCO Isocyanic acid 4 A' 777 577 -200 1.347
HNCO Isocyanic acid 6 A" 656 512 -144 1.281
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 230 -46 1.201
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.466
C3F8 perfluoropropane 13 A2 276 212 -64 1.302
CH3COOCH3 methyl acetate 27 A" 110 88 -22 1.248
C9H8 Indene 40 A" 690 519 -172 1.331
C6H5CN phenyl cyanide 19 B1 688 557 -131 1.236
C6H4O2 parabenzoquinone 16 B2g 794 626 -168 1.268
C6H4O2 parabenzoquinone 17 B2g 241 201 -40 1.201
C6H4O2 parabenzoquinone 30 B3u 109 85 -23 1.271
C6H5Cl chlorobenzene 18 B1 685 561 -124 1.221
C3H2N2 Malononitrile 6 A1 167 130 -37 1.285
C3H2N2 Malononitrile 8 A2 367 303 -64 1.211
C3H2N2 Malononitrile 15 B2 366 301 -65 1.214
C4H8O Furan, tetrahydro- 17 A 286 236 -50 1.210
CO2 Carbon dioxide 3 Πu 667 528 -139 1.263
C5H8 Cyclopentene 18 A' 254 102 -152 2.491
C4H9N Pyrrolidine 36 A" 65 12 -53 5.408
C2H2N4 sym-tetrazine 13 B2u 883 660 -223 1.338
C8H8 cubane 8 Eu 617 464 -153 1.331
C4H6O2 2,3-Butanedione 21 Bg 240 120 -120 2.001
C2H4O3 trioxolane124 21 B 193 154 -39 1.253
C6H5F Fluorobenzene 18 B1 685 515 -170 1.331
HOCN cyanic acid 5 A' 460 323 -137 1.424
C6H4F2 1,4-difluorobenzene 16 B2g 692 499 -193 1.388
C2H3NO3 Oxamic acid 16 A" 984 735 -249 1.339
C2H3NO3 Oxamic acid 17 A" 815 614 -201 1.328
C2H3NO3 Oxamic acid 18 A" 745 571 -174 1.304
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.696
C2H3NO3 Oxamic acid 3 A' 2600 3475 875 0.748
C2H3NO3 Oxamic acid 15 A' 328 269 -59 1.218
HCNO fulminic acid 4 Π 537 446 -92 1.206
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.275
C6H8 1,4-Cyclohexadiene 19 B1u 108 72 -36 1.498
CH3SSCH3 Disulfide, dimethyl 10 A 509 388 -121 1.311
CH3SSCH3 Disulfide, dimethyl 11 A 240 190 -50 1.261
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.634
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.257
COBr2 Carbonic dibromide 4 B1 757 473 -284 1.600
COBr2 Carbonic dibromide 6 B2 512 324 -188 1.581
CH2D2 methane-d2 6 B1 3013 2225 -788 1.354
CH2D2 methane-d2 8 B2 2234 3008 774 0.743
C4H6O Cyclobutanone 12 A2 1163 949 -214 1.225
C4H6O Cyclobutanone 13 A2 909 702 -207 1.295
GeO2 Germanium dioxide 3 Πu 196 102 -93 1.915
ZnS Zinc sulfide 1 Σ 459 380 -79 1.207
FCN Cyanogen fluoride 3 Π 451 320 -131 1.408
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" 456 333 -123 1.371
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.370
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.371
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.370
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 94 -77 1.824
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 94 -77 1.817
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 94 -77 1.824
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 94 -77 1.817
CCl2 dichloromethylene 1 A1 730 589 -141 1.239
CCl2 dichloromethylene 2 A1 335 274 -62 1.225
CCl2 dichloromethylene 3 B2 758 571 -187 1.328
CH3OO methylperoxy radical 12 A" 170 134 -36 1.270
CH3 Methyl radical 2 A2" 606 478 -128 1.269
SF6 Sulfur Hexafluoride 6 T2u 347 223 -124 1.558
SF6 Sulfur Hexafluoride 5 T2g 525 337 -188 1.558
SF6 Sulfur Hexafluoride 4 T1u 616 402 -213 1.531
SF6 Sulfur Hexafluoride 1 A1g 774 597 -176 1.295
HCCF Fluoroacetylene 5 Π 367 239 -128 1.534
SO2F2 Sulfuryl fluoride 9 B2 553 356 -197 1.552
SO2F2 Sulfuryl fluoride 8 B2 1502 1012 -490 1.484
OH- hydroxide anion 1 Σ 3738 3032 -707 1.233
SO2F2 Sulfuryl fluoride 7 B1 539 325 -214 1.659
SO2F2 Sulfuryl fluoride 6 B1 885 732 -153 1.209
SO2F2 Sulfuryl fluoride 5 A2 388 235 -153 1.648
SO2F2 Sulfuryl fluoride 4 A1 385 245 -140 1.573
SO2F2 Sulfuryl fluoride 3 A1 544 363 -181 1.497
SO2F2 Sulfuryl fluoride 2 A1 848 675 -173 1.256
SO2F2 Sulfuryl fluoride 1 A1 1269 902 -367 1.407
SiH2Cl2 dichlorosilane 9 B2 590 488 -102 1.208
SO2 Sulfur dioxide 1 A1 1151 918 -234 1.255
SO2 Sulfur dioxide 2 A1 518 394 -124 1.314
CCl+ carbon monochloride cation 1 Σ 1175 975 -200 1.205
SiH2Cl2 dichlorosilane 3 A1 527 430 -97 1.226
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.229
HCl Hydrogen chloride 1 Σ 2991 2563 -428 1.167
HF Hydrogen fluoride 1 Σ 4138 3635 -504 1.139
NH3 Ammonia 2 A1 950 737 -213 1.289
Cl2 Chlorine diatomic 1 Σg 560 395 -164 1.416
SeS- selenium monosulfide anion 1 Σ 469 358 -111 1.311
SeS Selenium monosulfide 1 Σ 556 431 -125 1.289
KCl Potassium Chloride 1 Σ 281 233 -48 1.204
HClO4 perchloric acid 6 A' 569 286 -283 1.986
HClO4 perchloric acid 7 A' 548 267 -281 2.056
HClO4 perchloric acid 8 A' 405 209 -196 1.940
HClO4 perchloric acid 9 A" 1242 626 -616 1.984
HClO4 perchloric acid 10 A" 576 300 -276 1.920
HClO4 perchloric acid 11 A" 408 223 -185 1.833
HClO4 perchloric acid 12 A" 191 -132 -323 -1.451
BF3+ boron trifluoride cation 4 E' 411 342 -69 1.200
SOCl2 thionyl chloride 1 A' 1251 1037 -214 1.207
SOCl2 thionyl chloride 2 A' 492 333 -159 1.476
SOCl2 thionyl chloride 3 A' 344 233 -111 1.475
SOCl2 thionyl chloride 4 A' 194 115 -79 1.688
SOCl2 thionyl chloride 5 A" 455 329 -126 1.383
SOCl2 thionyl chloride 6 A" 284 191 -93 1.489
BeCl2 Beryllium chloride 3 Πu 238 194 -44 1.228
BrF5 bromine pentafluoride 1 A1 683 528 -155 1.293
BrF5 bromine pentafluoride 2 A1 587 459 -128 1.278
BrF5 bromine pentafluoride 4 B1 312 239 -73 1.304
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.422
BrF5 bromine pentafluoride 8 E 415 333 -82 1.247
BrF5 bromine pentafluoride 9 E 237 178 -59 1.333
ClF+ clorine monofluoride cation 1 Σ 870 1564 694 0.556
HClO4 perchloric acid 3 A' 1180 614 -566 1.923
HClO4 perchloric acid 4 A' 1038 514 -524 2.018
HClO4 perchloric acid 5 A' 711 497 -214 1.430
MgF2 Magnesium fluoride 3 Πu 165 118 -47 1.399
F2SO Thionyl Fluoride 1 A' 1335 1049 -286 1.273
F2SO Thionyl Fluoride 3 A' 530 382 -148 1.387
F2SO Thionyl Fluoride 4 A' 378 255 -123 1.483
F2SO Thionyl Fluoride 6 A" 393 270 -123 1.456
FOOF Perfluoroperoxide 1 A 1210 765 -445 1.581
FOOF Perfluoroperoxide 4 A 202 152 -50 1.332
SF4 Sulfur tetrafluoride 1 A1 892 708 -183 1.259
SF4 Sulfur tetrafluoride 3 A1 532 404 -128 1.318
SF4 Sulfur tetrafluoride 4 A1 228 86 -142 2.638
S8 Octasulfur 1 A1 475 353 -122 1.345
S8 Octasulfur 2 A1 218 156 -62 1.393
S8 Octasulfur 4 B2 243 185 -58 1.311
S8 Octasulfur 5 E1 471 352 -119 1.337
S8 Octasulfur 6 E1 191 142 -49 1.347
S8 Octasulfur 7 E2 475 368 -107 1.291
S8 Octasulfur 8 E2 152 115 -37 1.318
S8 Octasulfur 10 E3 437 357 -80 1.224
S8 Octasulfur 11 E3 248 179 -69 1.387
BrF3 Bromine trifluoride 1 A1 675 551 -124 1.224
BrF3 Bromine trifluoride 4 B1 242 200 -42 1.211
C2Cl2+ dichloroacetylene cation 4 Πg 318 216 -102 1.472
HN3 hydrogen azide 6 A" 607 444 -163 1.366
C2Cl2+ dichloroacetylene cation 5 Πu 233 148 -85 1.575
P2 Phosphorus diatomic 1 Σg 781 646 -135 1.209
GeCl Germanium monochloride 1 Σ 408 321 -87 1.270
S2Cl2 Disulfur dichloride 1 A 546 376 -170 1.453
S2Cl2 Disulfur dichloride 2 A 466 368 -98 1.267
S2Cl2 Disulfur dichloride 3 A 202 141 -61 1.434
S2Cl2 Disulfur dichloride 4 A 95 64 -31 1.473
S2Cl2 Disulfur dichloride 5 B 461 377 -84 1.223
S2Cl2 Disulfur dichloride 6 B 244 171 -73 1.425
NCl3 nitrogen trichloride 4 E 257 210 -47 1.223
Si2 Silicon diatomic 1 Σg 511 414 -97 1.234
GeCl2 Germanium dichloride 1 A1 409 331 -78 1.237
NO Nitric oxide 1 Σ 1904 3653 1749 0.521
AlCl Aluminum monochloride 1 Σ 482 378 -104 1.276
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.455
SCl2 Sulfur dichloride 1 A1 525 383 -142 1.371
SCl2 Sulfur dichloride 1 A1 525 383 -142 1.371
SCl2 Sulfur dichloride 1 A1 525 383 -142 1.371
SCl2 Sulfur dichloride 1 A1 525 383 -142 1.371
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 3 B2 535 395 -140 1.354
SCl2 Sulfur dichloride 3 B2 535 395 -140 1.354
SiH- silicon monohydride anion 1 Σ 2175 1609 -566 1.352
SiH- silicon monohydride anion 1 Σ 2175 1608 -567 1.353
SiH- silicon monohydride anion 1 Σ 2175 1609 -566 1.352
SiH- silicon monohydride anion 1 Σ 2175 1608 -567 1.353
SCl2 Sulfur dichloride 3 B2 535 395 -140 1.354
SCl2 Sulfur dichloride 3 B2 535 395 -140 1.354
NS+ nitrogen sulfide cation 1 Σ 1415 1175 -240 1.204
SF2 sulfur difluoride 2 A1 355 261 -94 1.363
SO+ sulfur monoxide cation 1 Σ 1360 1047 -313 1.299
ZnCN Zinc monocyanide 3 Π 212 151 -61 1.403
CaOH Calcium monohydroxide 3 Π 609 504 -105 1.207
Se2 Selenium diatomic 1 Σg 385 302 -84 1.278
PS+ phosphorus monosulfide cation 1 Σ 845 696 -148 1.213
S3- Sulfur trimer anion 3 B2 594 -810 -1405 -0.733
S3 Sulfur trimer 1 A1 581 475 -106 1.224
S3 Sulfur trimer 2 A1 281 206 -75 1.365
KrF2 Krypton difluoride 1 Σg 449 288 -161 1.562
KrF2 Krypton difluoride 3 Πu 235 159 -76 1.480
BrCl Bromine monochloride 1 Σ 444 328 -117 1.356
BrF+ bromine fluoride cation 1 Σ 750 1414 664 0.530
C3 carbon trimer 3 Πu 63 -174 -238 -0.364
PO2 Phosphorus dioxide 1 A1 1076 884 -192 1.217
CaOH Calcium monohydroxide 2 Σ 353 592 239 0.596
AlH+ aluminum monohydride cation 1 Σ 1620 1332 -288 1.216
H3O+ hydronium 2 A1 954 498 -456 1.917
ZnH2 Zinc hydride 3 Πu 633 476 -156 1.329
PO Phosphorus monoxide 1 Σ 1233 613 -620 2.011
ClONO2 Chlorine nitrate 7 A' 273 221 -52 1.237
ClONO2 Chlorine nitrate 9 A" 124 87 -37 1.424
CaCl calcium monochloride 1 Σ 368 292 -76 1.261
SF5Cl sulfur chloropentafluoride 2 A1 707 573 -134 1.235
SF5Cl sulfur chloropentafluoride 3 A1 602 429 -173 1.404
SF5Cl sulfur chloropentafluoride 4 A1 402 274 -128 1.465
SF5Cl sulfur chloropentafluoride 5 B1 625 323 -302 1.936
H2POH Phosphinous acid 9 A" 375 226 -149 1.659
SF5Cl sulfur chloropentafluoride 7 B2 505 219 -286 2.310
SF5Cl sulfur chloropentafluoride 9 E 579 376 -203 1.538
SF5Cl sulfur chloropentafluoride 10 E 441 277 -164 1.593
SF5Cl sulfur chloropentafluoride 11 E 397 168 -229 2.356
SCN thiocyanato radical 1 Σ 1942 2528 585 0.768
SCN thiocyanato radical 2 Σ 762 610 -152 1.250
PF+ phosphorus monofluoride cation 1 Σ 1053 864 -190 1.219
CHBr bromomethylene 3 A' 676 520 -156 1.301
HOClO Chlorous acid 3 A 978 586 -393 1.671
ONONO Nitrosyl nitrite 5 A2 210 172 -38 1.223
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.249
BBr Boron monobromide 1 Σ 684 531 -153 1.288
BrOBr Bromine oxide 1 A1 533 439 -94 1.215
NCO isocyanato radical 1 Σ 1921 1525 -396 1.260
Mg2 Magnesium diatomic 1 Σg 51 12 -39 4.260
ZnCH3 Zinc monomethyl 6 E 315 619 304 0.509
SiCl3 trichlorosilyl radical 1 A1 470 377 -93 1.245
NNS Nitrogen sulfide 2 Σ 752 493 -259 1.524