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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 QCISD/6-31G
Calculated values were scaled by 0.9636.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
C2H2 Acetylene 4 Πg 612 422 -190 1.451
C3F8 perfluoropropane 13 A2 276 212 -64 1.305
CHONH2 formamide 12 A" 289 442 153 0.653
HNCO Isocyanic acid 4 A' 777 616 -161 1.261
HNCO Isocyanic acid 6 A" 656 503 -154 1.306
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.408
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.470
C9H8 Indene 40 A" 690 535 -155 1.290
C6H5CN phenyl cyanide 19 B1 688 568 -120 1.211
C6H4O2 parabenzoquinone 16 B2g 794 627 -167 1.266
C6H4O2 parabenzoquinone 17 B2g 241 195 -46 1.235
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.282
C3H2N2 Malononitrile 6 A1 167 130 -37 1.286
C3H2N2 Malononitrile 8 A2 367 304 -63 1.206
C3H2N2 Malononitrile 15 B2 366 301 -65 1.217
C4H9N Pyrrolidine 36 A" 65 22 -43 2.971
CO2 Carbon dioxide 3 Πu 667 516 -151 1.293
C5H8 Cyclopentene 18 A' 254 104 -150 2.438
C8H8 cubane 8 Eu 617 465 -152 1.328
C2H4O3 trioxolane124 21 B 193 148 -45 1.304
C2H2N4 sym-tetrazine 13 B2u 883 614 -269 1.439
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.079
C2H3NO3 Oxamic acid 15 A' 328 266 -62 1.232
C2H3NO3 Oxamic acid 16 A" 984 727 -257 1.353
C2H3NO3 Oxamic acid 17 A" 815 621 -194 1.311
C2H3NO3 Oxamic acid 18 A" 745 580 -165 1.283
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.727
Cl2CS Thiophosgene 2 A1 505 416 -89 1.215
C6H5F Fluorobenzene 18 B1 685 525 -160 1.305
HOCN cyanic acid 5 A' 460 315 -145 1.462
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C6H4F2 1,4-difluorobenzene 16 B2g 692 504 -188 1.373
Zn(CH3)2 dimethyl zinc 11 E' 134 112 -22 1.200
COBr2 Carbonic dibromide 6 B2 512 316 -196 1.619
COBr2 Carbonic dibromide 4 B1 757 470 -287 1.611
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.276
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C6H8 1,4-Cyclohexadiene 19 B1u 108 74 -34 1.456
CH2D2 methane-d2 6 B1 3013 2225 -788 1.354
CH2D2 methane-d2 8 B2 2234 3008 774 0.743
CH3SSCH3 Disulfide, dimethyl 10 A 509 384 -125 1.325
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.271
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.614
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.269
SiF2 Silicon difluoride 2 A1 278 231 -47 1.204
FCN Cyanogen fluoride 3 Π 451 316 -135 1.428
C4H6O Cyclobutanone 12 A2 1163 949 -214 1.225
C4H6O Cyclobutanone 13 A2 909 699 -210 1.300
GeO2 Germanium dioxide 1 Σg 870 721 -149 1.206
GeO2 Germanium dioxide 2 Σu 1062 872 -190 1.217
GeO2 Germanium dioxide 3 Πu 196 102 -94 1.920
ZnS Zinc sulfide 1 Σ 459 380 -79 1.207
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.662
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.662
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.367
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.367
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.367
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.367
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.750
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.744
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.750
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.744
CCl2 dichloromethylene 1 A1 730 554 -176 1.318
CCl2 dichloromethylene 2 A1 335 261 -75 1.286
CCl2 dichloromethylene 3 B2 758 545 -213 1.390
CF2 Difluoromethylene 2 A1 667 549 -118 1.214
CH3 Methyl radical 2 A2" 606 483 -124 1.257
CH3OO methylperoxy radical 6 A' 1117 901 -216 1.240
SF6 Sulfur Hexafluoride 1 A1g 774 589 -184 1.313
CS carbon monosulfide 1 Σ 1285 1020 -265 1.260
SF6 Sulfur Hexafluoride 4 T1u 616 395 -220 1.558
SF6 Sulfur Hexafluoride 5 T2g 525 332 -193 1.580
SF6 Sulfur Hexafluoride 6 T2u 347 218 -129 1.589
SiH2Cl2 dichlorosilane 3 A1 527 427 -100 1.234
SiH2Cl2 dichlorosilane 4 A1 188 152 -36 1.236
SiH2Cl2 dichlorosilane 9 B2 590 485 -105 1.217
SeO2 Selenium dioxide 3 B2 966 616 -350 1.568
KCl Potassium Chloride 1 Σ 281 233 -48 1.204
C2Cl2+ dichloroacetylene cation 4 Πg 318 257 -61 1.239
C2Cl2+ dichloroacetylene cation 5 Πu 233 147 -86 1.587
CH3CO Acetyl radical 3 A' 1875 1481 -394 1.266
OH- hydroxide anion 1 Σ 3738 2984 -754 1.253
OH Hydroxyl radical 1 Σ 3738 3300 -437 1.132
CCl+ carbon monochloride cation 1 Σ 1175 751 -424 1.564
SO2F2 Sulfuryl fluoride 1 A1 1269 840 -429 1.511
SO2F2 Sulfuryl fluoride 2 A1 848 620 -228 1.367
SO2F2 Sulfuryl fluoride 3 A1 544 333 -211 1.631
HCl Hydrogen chloride 1 Σ 2991 2554 -437 1.171
SO2F2 Sulfuryl fluoride 4 A1 385 229 -156 1.684
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.740
HF Hydrogen fluoride 1 Σ 4138 3614 -524 1.145
SO2F2 Sulfuryl fluoride 6 B1 885 712 -173 1.243
SO2F2 Sulfuryl fluoride 7 B1 539 298 -241 1.807
SO2F2 Sulfuryl fluoride 8 B2 1502 925 -577 1.624
SO2F2 Sulfuryl fluoride 9 B2 553 332 -221 1.664
HCCF Fluoroacetylene 5 Π 367 216 -151 1.697
KH Potassium hydride 1 Σ 984 818 -166 1.203
Cl2 Chlorine diatomic 1 Σg 560 386 -174 1.449
SeO2 Selenium dioxide 1 A1 922 702 -220 1.313
SeO2 Selenium dioxide 2 A1 373 294 -78 1.266
SO2 Sulfur dioxide 1 A1 1151 761 -391 1.513
SO2 Sulfur dioxide 2 A1 518 351 -167 1.474
SO2 Sulfur dioxide 3 B2 1362 615 -747 2.214
SeS- selenium monosulfide anion 1 Σ 469 352 -117 1.332
SeS Selenium monosulfide 1 Σ 556 422 -134 1.316
BF3+ boron trifluoride cation 3 E' 1662 421 -1241 3.949
BF3+ boron trifluoride cation 4 E' 411 -1502 -1913 -0.274
HNO2 Nitrous acid 5 A' 596 490 -106 1.216
HN3 hydrogen azide 5 A' 534 441 -93 1.212
HN3 hydrogen azide 6 A" 607 456 -151 1.332
MgF2 Magnesium fluoride 3 Πu 165 115 -50 1.435
NH3 Ammonia 2 A1 950 742 -208 1.280
CuCl Copper monochloride 1 Σ 418 265 -153 1.578
O2 Oxygen diatomic 1 Σg 1580 1277 -303 1.237
O2+ diatomic oxygen cation 1 Σg 1906 1558 -347 1.223
O2+ diatomic oxygen cation 1 Σg 1906 1558 -347 1.223
O2+ diatomic oxygen cation 1 Σg 1906 1558 -347 1.223
O2+ diatomic oxygen cation 1 Σg 1906 1558 -347 1.223
S2Cl2 Disulfur dichloride 5 B 461 361 -100 1.278
S2Cl2 Disulfur dichloride 6 B 244 169 -75 1.446
BeCl2 Beryllium chloride 3 Πu 238 191 -47 1.246
BrF3 Bromine trifluoride 1 A1 675 534 -141 1.265
BrF3 Bromine trifluoride 2 A1 552 449 -103 1.230
BrF3 Bromine trifluoride 3 A1 242 201 -41 1.204
BrF3 Bromine trifluoride 4 B1 242 195 -47 1.238
BrF3 Bromine trifluoride 6 B2 350 286 -64 1.223
BrF5 bromine pentafluoride 1 A1 683 519 -164 1.315
BrF5 bromine pentafluoride 2 A1 587 444 -143 1.321
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.282
BrF5 bromine pentafluoride 4 B1 312 228 -84 1.370
BrF5 bromine pentafluoride 6 B2 281 186 -95 1.512
F2SO Thionyl Fluoride 1 A' 1335 854 -481 1.563
F2SO Thionyl Fluoride 2 A' 808 649 -159 1.244
F2SO Thionyl Fluoride 3 A' 530 346 -185 1.535
F2SO Thionyl Fluoride 4 A' 378 226 -152 1.674
F2SO Thionyl Fluoride 6 A" 393 253 -139 1.548
FOOF Perfluoroperoxide 1 A 1210 730 -480 1.657
S8 Octasulfur 7 E2 475 362 -113 1.314
S8 Octasulfur 8 E2 152 111 -41 1.368
S8 Octasulfur 10 E3 437 342 -95 1.279
S8 Octasulfur 11 E3 248 177 -71 1.397
FOOF Perfluoroperoxide 4 A 202 153 -49 1.317
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.471
SF4 Sulfur tetrafluoride 1 A1 892 700 -192 1.274
SCl2 Sulfur dichloride 3 B2 535 387 -148 1.384
SCl2 Sulfur dichloride 3 B2 535 387 -148 1.384
SCl2 Sulfur dichloride 3 B2 535 387 -148 1.384
SCl2 Sulfur dichloride 3 B2 535 387 -148 1.384
SF4 Sulfur tetrafluoride 3 A1 532 387 -145 1.375
SF4 Sulfur tetrafluoride 4 A1 228 94 -134 2.422
SF4 Sulfur tetrafluoride 7 B1 353 287 -66 1.229
SF4 Sulfur tetrafluoride 9 B2 475 388 -87 1.224
AsO Arsenic monoxide 1 Σ 967 738 -229 1.311
NS+ nitrogen sulfide cation 1 Σ 1415 1072 -343 1.320
BrF5 bromine pentafluoride 8 E 415 317 -98 1.310
BrF5 bromine pentafluoride 9 E 237 168 -69 1.410
P2 Phosphorus diatomic 1 Σg 781 636 -145 1.228
Se2 Selenium diatomic 1 Σg 385 298 -87 1.292
ZnCN Zinc monocyanide 3 Π 212 141 -71 1.501
N3 azide radical 3 Πu 457 370 -87 1.234
BrOCl BrOCl 2 A' 560 462 -97 1.210
GeCl Germanium monochloride 1 Σ 408 317 -91 1.288
S2Cl2 Disulfur dichloride 1 A 546 372 -174 1.468
S2Cl2 Disulfur dichloride 2 A 466 358 -108 1.303
S2Cl2 Disulfur dichloride 3 A 202 140 -62 1.444
SeO Selenium monoxide 1 Σ 915 477 -437 1.916
S2Cl2 Disulfur dichloride 4 A 95 65 -30 1.453
GeCl2 Germanium dichloride 1 A1 409 324 -85 1.264
GeCl2 Germanium dichloride 2 A1 160 132 -28 1.209
NO- nitric oxide anion 1 Σ 1363 1058 -305 1.289
S8 Octasulfur 1 A1 475 350 -125 1.357
S8 Octasulfur 2 A1 218 155 -63 1.406
S8 Octasulfur 3 B1 411 322 -89 1.277
S8 Octasulfur 4 B2 243 180 -63 1.351
S8 Octasulfur 5 E1 471 349 -122 1.350
S8 Octasulfur 6 E1 191 140 -51 1.363
BF Boron monofluoride 1 Σ 1402 1152 -251 1.218
SCl2 Sulfur dichloride 1 A1 525 376 -149 1.397
SCl2 Sulfur dichloride 1 A1 525 376 -149 1.397
SCl2 Sulfur dichloride 1 A1 525 376 -149 1.397
SCl2 Sulfur dichloride 1 A1 525 376 -149 1.397
SCl2 Sulfur dichloride 2 A1 208 141 -67 1.476
SCl2 Sulfur dichloride 2 A1 208 141 -67 1.476
SCl2 Sulfur dichloride 2 A1 208 141 -67 1.476
SCl2 Sulfur dichloride 2 A1 208 141 -67 1.476
GeS2 Germanium disulfide 1 Σg 475 393 -82 1.209
GeS2 Germanium disulfide 2 Σu 653 537 -116 1.216
Li2O dilithium oxide 3 Πu 112 92 -20 1.219
SF2 sulfur difluoride 2 A1 355 254 -101 1.400
C3 carbon trimer 3 Πu 63 -192 -255 -0.331
SO Sulfur monoxide 1 Σ 1151 596 -555 1.931
SO+ sulfur monoxide cation 1 Σ 1360 937 -423 1.451
BrF Bromine monofluoride 1 Σ 670 553 -117 1.211
NCl nitrogen monochloride 1 Σ 828 586 -242 1.414
PS+ phosphorus monosulfide cation 1 Σ 845 609 -236 1.388
AlH+ aluminum monohydride cation 1 Σ 1620 1243 -377 1.303
NCl3 nitrogen trichloride 1 A1 538 448 -90 1.201
PO- phosphorus monoxide anion 1 Σ 1000 783 -217 1.278
NCl3 nitrogen trichloride 2 A1 349 265 -84 1.319
NCl3 nitrogen trichloride 3 E 642 512 -130 1.255
NCl3 nitrogen trichloride 4 E 257 198 -59 1.296
CuF Copper monofluoride 1 Σ 623 383 -239 1.624
HOBr Hypobromous acid 3 A' 620 507 -113 1.223
HOBr Hypobromous acid 3 A' 620 507 -113 1.223
HOBr Hypobromous acid 3 A' 620 507 -113 1.223
HOBr Hypobromous acid 3 A' 620 507 -113 1.223
AlCl Aluminum monochloride 1 Σ 482 377 -105 1.279
SCl sulfur monochloride 1 Σ 575 408 -166 1.408
PF+ phosphorus monofluoride cation 1 Σ 1053 786 -267 1.340
SiH- silicon monohydride anion 1 Σ 2175 1586 -589 1.371
SiH- silicon monohydride anion 1 Σ 2175 1585 -590 1.372
SiH- silicon monohydride anion 1 Σ 2175 1586 -589 1.371
SiH- silicon monohydride anion 1 Σ 2175 1585 -590 1.372
SF5Cl sulfur chloropentafluoride 2 A1 707 561 -146 1.261
SF5Cl sulfur chloropentafluoride 3 A1 602 422 -180 1.428
SF5Cl sulfur chloropentafluoride 4 A1 402 265 -137 1.515
SF5Cl sulfur chloropentafluoride 5 B1 625 317 -308 1.971
SF5Cl sulfur chloropentafluoride 7 B2 505 214 -291 2.364
SF5Cl sulfur chloropentafluoride 9 E 579 370 -209 1.565
SF5Cl sulfur chloropentafluoride 10 E 441 271 -170 1.629
SF5Cl sulfur chloropentafluoride 11 E 397 164 -233 2.426
BrCl Bromine monochloride 1 Σ 444 321 -123 1.382
CaOH Calcium monohydroxide 2 Σ 353 586 233 0.603
CaOH Calcium monohydroxide 3 Π 609 493 -116 1.235
NBr nitrogen monobromide 1 Σ 692 490 -202 1.412
H3O+ hydronium 2 A1 954 494 -461 1.933
ZnH2 Zinc hydride 3 Πu 633 465 -167 1.360
S3- Sulfur trimer anion 3 B2 594 427 -168 1.393
S3 Sulfur trimer 1 A1 581 421 -160 1.381
S3 Sulfur trimer 2 A1 281 181 -100 1.552
S3 Sulfur trimer 3 B2 680 287 -393 2.371
Si2 Silicon diatomic 1 Σg 511 411 -100 1.243
HS2 Thiosulfeno radical 3 A' 596 396 -201 1.507
ClONO2 Chlorine nitrate 1 A' 1737 1446 -291 1.201
NCO isocyanato radical 3 Π 535 381 -155 1.406
ClONO2 Chlorine nitrate 7 A' 273 207 -66 1.321
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.357
CaCl calcium monochloride 1 Σ 368 291 -76 1.263
BrO Bromine monoxide 1 Σ 726 559 -167 1.298
CSe Carbon monoselenide 1 Σ 1035 838 -198 1.236
CHBr bromomethylene 3 A' 676 498 -179 1.359
CHBr bromomethylene 3 A' 733 610 -123 1.203
SiCl3 trichlorosilyl radical 1 A1 470 369 -101 1.273
Mg2 Magnesium diatomic 1 Σg 51 12 -39 4.278
SiCl3 trichlorosilyl radical 3 E 582 478 -104 1.218
PO Phosphorus monoxide 1 Σ 1233 925 -308 1.333
PO+ phosphorus monoxide cation 1 Σ 1405 982 -423 1.430
CaH Calcium monohydride 1 Σ 1298 1061 -237 1.224
CaH Calcium monohydride 1 Σ 1298 1061 -237 1.224
CaH Calcium monohydride 1 Σ 1298 1061 -237 1.224
CaH Calcium monohydride 1 Σ 1298 1061 -237 1.224
GeH2 germylene 1 A1 1856 886 -970 2.094
GeH2 germylene 2 A1 916 1749 833 0.524
ONONO Nitrosyl nitrite 5 A2 210 173 -37 1.216
ONONO Nitrosyl nitrite 6 B1 140 103 -37 1.362
ONONO Nitrosyl nitrite 8 B2 705 582 -123 1.212
SCN thiocyanato radical 2 Σ 762 599 -162 1.271
SCN thiocyanato radical 3 Π 376 309 -67 1.215
H2POH Phosphinous acid 6 A' 797 663 -135 1.203
H2POH Phosphinous acid 9 A" 375 224 -152 1.678
BBr Boron monobromide 1 Σ 684 523 -161 1.307
GeO Germanium monoxide 1 Σ 986 792 -194 1.245
BrOBr Bromine oxide 1 A1 533 431 -102 1.238
NNS Nitrogen sulfide 2 Σ 752 520 -232 1.445
BrONO Bromine nitrite 4 A' 391 326 -66 1.201
SF3 Sulfur trifluoride 1 A' 844 703 -141 1.201
ZnCH3 Zinc monomethyl 6 E 315 616 301 0.511