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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
CHONH2 formamide 12 A" 289 442 153 0.653
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.470
C3F8 perfluoropropane 13 A2 276 212 -64 1.305
C2H2 Acetylene 4 Πg 612 422 -190 1.451
HNCO Isocyanic acid 6 A" 656 503 -154 1.306
HNCO Isocyanic acid 4 A' 777 616 -161 1.261
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.408
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
CO2 Carbon dioxide 3 Πu 667 516 -151 1.293
C4H9N Pyrrolidine 36 A" 65 22 -43 2.971
C2H4O3 trioxolane124 21 B 193 148 -45 1.304
C5H8 Cyclopentene 18 A' 254 104 -150 2.438
C8H8 cubane 8 Eu 617 465 -152 1.328
C2H2N4 sym-tetrazine 13 B2u 883 614 -269 1.439
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
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
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.079
C6H5F Fluorobenzene 18 B1 685 525 -160 1.305
HOCN cyanic acid 5 A' 460 315 -145 1.462
Cl2CS Thiophosgene 2 A1 505 416 -89 1.215
Zn(CH3)2 dimethyl zinc 11 E' 134 112 -22 1.200
C6H4F2 1,4-difluorobenzene 16 B2g 692 504 -188 1.373
COBr2 Carbonic dibromide 4 B1 757 470 -287 1.611
COBr2 Carbonic dibromide 6 B2 512 316 -196 1.619
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.269
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.276
C6H8 1,4-Cyclohexadiene 19 B1u 108 74 -34 1.456
ZnS Zinc sulfide 1 Σ 459 380 -79 1.207
SiF2 Silicon difluoride 2 A1 278 231 -47 1.204
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
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
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
FCN Cyanogen fluoride 3 Π 451 316 -135 1.428
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
CH3OO methylperoxy radical 6 A' 1117 901 -216 1.240
CF2 Difluoromethylene 2 A1 667 549 -118 1.214
CH3 Methyl radical 2 A2" 606 483 -124 1.257
CS carbon monosulfide 1 Σ 1285 1020 -265 1.260
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
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
KCl Potassium Chloride 1 Σ 281 233 -48 1.204
HCCF Fluoroacetylene 5 Π 367 216 -151 1.697
SO2F2 Sulfuryl fluoride 9 B2 553 332 -221 1.664
SO2F2 Sulfuryl fluoride 8 B2 1502 925 -577 1.624
SO2F2 Sulfuryl fluoride 7 B1 539 298 -241 1.807
SO2F2 Sulfuryl fluoride 6 B1 885 712 -173 1.243
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.740
SO2F2 Sulfuryl fluoride 4 A1 385 229 -156 1.684
SO2F2 Sulfuryl fluoride 3 A1 544 333 -211 1.631
SO2F2 Sulfuryl fluoride 2 A1 848 620 -228 1.367
SO2F2 Sulfuryl fluoride 1 A1 1269 840 -429 1.511
HCl Hydrogen chloride 1 Σ 2991 2554 -437 1.171
SF6 Sulfur Hexafluoride 6 T2u 347 218 -129 1.589
HF Hydrogen fluoride 1 Σ 4138 3614 -524 1.145
SF6 Sulfur Hexafluoride 5 T2g 525 332 -193 1.580
SF6 Sulfur Hexafluoride 4 T1u 616 395 -220 1.558
SF6 Sulfur Hexafluoride 1 A1g 774 589 -184 1.313
KH Potassium hydride 1 Σ 984 818 -166 1.203
CH3CO Acetyl radical 3 A' 1875 1481 -394 1.266
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
Cl2 Chlorine diatomic 1 Σg 560 386 -174 1.449
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 1 A1 922 702 -220 1.313
SeO2 Selenium dioxide 2 A1 373 294 -78 1.266
SeO2 Selenium dioxide 3 B2 966 616 -350 1.568
SF4 Sulfur tetrafluoride 9 B2 475 388 -87 1.224
C2Cl2+ dichloroacetylene cation 4 Πg 318 257 -61 1.239
C2Cl2+ dichloroacetylene cation 5 Πu 233 147 -86 1.587
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
BF3+ boron trifluoride cation 3 E' 1662 421 -1241 3.949
BF3+ boron trifluoride cation 4 E' 411 -1502 -1913 -0.274
ZnCN Zinc monocyanide 3 Π 212 141 -71 1.501
CuCl Copper monochloride 1 Σ 418 265 -153 1.578
GeCl Germanium monochloride 1 Σ 408 317 -91 1.288
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
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
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
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
FOOF Perfluoroperoxide 4 A 202 153 -49 1.317
SF4 Sulfur tetrafluoride 1 A1 892 700 -192 1.274
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
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.471
AsO Arsenic monoxide 1 Σ 967 738 -229 1.311
GeS2 Germanium disulfide 1 Σg 475 393 -82 1.209
GeS2 Germanium disulfide 2 Σu 653 537 -116 1.216
BeCl2 Beryllium chloride 3 Πu 238 191 -47 1.246
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
BrF5 bromine pentafluoride 8 E 415 317 -98 1.310
BrF5 bromine pentafluoride 9 E 237 168 -69 1.410
NH3 Ammonia 2 A1 950 742 -208 1.280
CaOH Calcium monohydroxide 2 Σ 353 586 233 0.603
CaOH Calcium monohydroxide 3 Π 609 493 -116 1.235
P2 Phosphorus diatomic 1 Σg 781 636 -145 1.228
Se2 Selenium diatomic 1 Σg 385 298 -87 1.292
NCl nitrogen monochloride 1 Σ 828 586 -242 1.414
PS+ phosphorus monosulfide cation 1 Σ 845 609 -236 1.388
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
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
BrOCl BrOCl 2 A' 560 462 -97 1.210
BF Boron monofluoride 1 Σ 1402 1152 -251 1.218
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
S2Cl2 Disulfur dichloride 4 A 95 65 -30 1.453
S2Cl2 Disulfur dichloride 5 B 461 361 -100 1.278
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
S2Cl2 Disulfur dichloride 6 B 244 169 -75 1.446
NCl3 nitrogen trichloride 1 A1 538 448 -90 1.201
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
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
SO Sulfur monoxide 1 Σ 1151 596 -555 1.931
SO+ sulfur monoxide cation 1 Σ 1360 937 -423 1.451
BrCl Bromine monochloride 1 Σ 444 321 -123 1.382
AlH+ aluminum monohydride cation 1 Σ 1620 1243 -377 1.303
NBr nitrogen monobromide 1 Σ 692 490 -202 1.412
S8 Octasulfur 1 A1 475 350 -125 1.357
ZnH2 Zinc hydride 3 Πu 633 465 -167 1.360
S8 Octasulfur 2 A1 218 155 -63 1.406
S8 Octasulfur 3 B1 411 322 -89 1.277
PO- phosphorus monoxide anion 1 Σ 1000 783 -217 1.278
PO Phosphorus monoxide 1 Σ 1233 925 -308 1.333
S8 Octasulfur 4 B2 243 180 -63 1.351
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
S8 Octasulfur 5 E1 471 349 -122 1.350
S8 Octasulfur 6 E1 191 140 -51 1.363
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
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
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
NS+ nitrogen sulfide cation 1 Σ 1415 1072 -343 1.320
Li2O dilithium oxide 3 Πu 112 92 -20 1.219
CaCl calcium monochloride 1 Σ 368 291 -76 1.263
C3 carbon trimer 3 Πu 63 -192 -255 -0.331
BrO Bromine monoxide 1 Σ 726 559 -167 1.298
PF+ phosphorus monofluoride cation 1 Σ 1053 786 -267 1.340
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
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
NCO isocyanato radical 3 Π 535 381 -155 1.406
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
SF2 sulfur difluoride 2 A1 355 254 -101 1.400
BrF Bromine monofluoride 1 Σ 670 553 -117 1.211
H3O+ hydronium 2 A1 954 494 -461 1.933
PO+ phosphorus monoxide cation 1 Σ 1405 982 -423 1.430
HS2 Thiosulfeno radical 3 A' 596 396 -201 1.507
ClONO2 Chlorine nitrate 1 A' 1737 1446 -291 1.201
ClONO2 Chlorine nitrate 7 A' 273 207 -66 1.321
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.357
Mg2 Magnesium diatomic 1 Σg 51 12 -39 4.278
SF3 Sulfur trifluoride 1 A' 844 703 -141 1.201
SCl sulfur monochloride 1 Σ 575 408 -166 1.408
ZnCH3 Zinc monomethyl 6 E 315 616 301 0.511
N3 azide radical 3 Πu 457 370 -87 1.234
S3- Sulfur trimer anion 3 B2 594 427 -168 1.393
SeO Selenium monoxide 1 Σ 915 477 -437 1.916
NNS Nitrogen sulfide 2 Σ 752 520 -232 1.445
GeH2 germylene 1 A1 1856 886 -970 2.094
GeH2 germylene 2 A1 916 1749 833 0.524
H2POH Phosphinous acid 6 A' 797 663 -135 1.203
H2POH Phosphinous acid 9 A" 375 224 -152 1.678
SCN thiocyanato radical 2 Σ 762 599 -162 1.271
SCN thiocyanato radical 3 Π 376 309 -67 1.215
SiCl3 trichlorosilyl radical 1 A1 470 369 -101 1.273
SiCl3 trichlorosilyl radical 3 E 582 478 -104 1.218
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
BrONO Bromine nitrite 4 A' 391 326 -66 1.201