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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
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
C3F8 perfluoropropane 13 A2 276 212 -64 1.302
HCN+ hydrogen cyanide cation 2 Σ 1800 2748 948 0.655
HCN+ hydrogen cyanide cation 1 Σ 3050 3503 453 0.871
C2H2 Acetylene 4 Πg 612 446 -166 1.373
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 230 -46 1.201
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.466
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
C4H9N Pyrrolidine 36 A" 65 12 -53 5.408
CO2 Carbon dioxide 3 Πu 667 528 -139 1.263
C5H8 Cyclopentene 18 A' 254 102 -152 2.491
C2H4O3 trioxolane124 21 B 193 154 -39 1.253
C8H8 cubane 8 Eu 617 464 -153 1.331
C2H2N4 sym-tetrazine 13 B2u 883 660 -223 1.338
HOCN cyanic acid 5 A' 460 323 -137 1.424
C4H6O2 2,3-Butanedione 21 Bg 240 120 -120 2.001
C6H5F Fluorobenzene 18 B1 685 515 -170 1.331
C2H3NO3 Oxamic acid 3 A' 2600 3475 875 0.748
C2H3NO3 Oxamic acid 15 A' 328 269 -59 1.218
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
HCNO fulminic acid 4 Π 537 446 -92 1.206
C6H4F2 1,4-difluorobenzene 16 B2g 692 499 -193 1.388
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.275
COBr2 Carbonic dibromide 4 B1 757 473 -284 1.600
COBr2 Carbonic dibromide 6 B2 512 324 -188 1.581
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
C6H8 1,4-Cyclohexadiene 19 B1u 108 72 -36 1.498
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 1 A1g 774 597 -176 1.295
SF6 Sulfur Hexafluoride 4 T1u 616 402 -213 1.531
SF6 Sulfur Hexafluoride 5 T2g 525 337 -188 1.558
SF6 Sulfur Hexafluoride 6 T2u 347 223 -124 1.558
HCCF Fluoroacetylene 5 Π 367 239 -128 1.534
OH- hydroxide anion 1 Σ 3738 3032 -707 1.233
CCl+ carbon monochloride cation 1 Σ 1175 975 -200 1.205
SO2F2 Sulfuryl fluoride 9 B2 553 356 -197 1.552
SO2F2 Sulfuryl fluoride 8 B2 1502 1012 -490 1.484
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 3 A1 527 430 -97 1.226
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.229
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
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
C2Cl2+ dichloroacetylene cation 4 Πg 318 216 -102 1.472
C2Cl2+ dichloroacetylene cation 5 Πu 233 148 -85 1.575
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
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
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
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
Cl2 Chlorine diatomic 1 Σg 560 395 -164 1.416
HN3 hydrogen azide 6 A" 607 444 -163 1.366
MgF2 Magnesium fluoride 3 Πu 165 118 -47 1.399
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
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
ZnCN Zinc monocyanide 3 Π 212 151 -61 1.403
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
GeCl2 Germanium dichloride 1 A1 409 331 -78 1.237
NO Nitric oxide 1 Σ 1904 3653 1749 0.521
BrF3 Bromine trifluoride 4 B1 242 200 -42 1.211
BrF3 Bromine trifluoride 1 A1 675 551 -124 1.224
F2SO Thionyl Fluoride 6 A" 393 270 -123 1.456
F2SO Thionyl Fluoride 4 A' 378 255 -123 1.483
F2SO Thionyl Fluoride 3 A' 530 382 -148 1.387
F2SO Thionyl Fluoride 1 A' 1335 1049 -286 1.273
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
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
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
C3 carbon trimer 3 Πu 63 -174 -238 -0.364
PO2 Phosphorus dioxide 1 A1 1076 884 -192 1.217
P2 Phosphorus diatomic 1 Σg 781 646 -135 1.209
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
Si2 Silicon diatomic 1 Σg 511 414 -97 1.234
AlCl Aluminum monochloride 1 Σ 482 378 -104 1.276
CaOH Calcium monohydroxide 3 Π 609 504 -105 1.207
CaOH Calcium monohydroxide 2 Σ 353 592 239 0.596
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.455
KrF2 Krypton difluoride 1 Σg 449 288 -161 1.562
KrF2 Krypton difluoride 3 Πu 235 159 -76 1.480
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
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
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
SF2 sulfur difluoride 2 A1 355 261 -94 1.363
SO+ sulfur monoxide cation 1 Σ 1360 1047 -313 1.299
BrCl Bromine monochloride 1 Σ 444 328 -117 1.356
BrF+ bromine fluoride cation 1 Σ 750 1414 664 0.530
HOClO Chlorous acid 3 A 978 586 -393 1.671
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
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
SiCl3 trichlorosilyl radical 1 A1 470 377 -93 1.245
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
H2POH Phosphinous acid 9 A" 375 226 -149 1.659
Mg2 Magnesium diatomic 1 Σg 51 12 -39 4.260
ZnCH3 Zinc monomethyl 6 E 315 619 304 0.509
NNS Nitrogen sulfide 2 Σ 752 493 -259 1.524
ONONO Nitrosyl nitrite 5 A2 210 172 -38 1.223
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.249