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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 MP2=FULL/6-31G
Calculated values were scaled by 0.9501.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
C2H2 Acetylene 4 Πg 612 375 -237 1.633
C3F8 perfluoropropane 13 A2 276 209 -67 1.319
CH3COOCH3 methyl acetate 26 A" 136 112 -24 1.213
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.429
C9H8 Indene 40 A" 690 492 -199 1.404
C9H8 Indene 41 A" 549 406 -143 1.352
CBr2F2 Methane, dibromodifluoro- 3 A1 140 296 156 0.472
CHONH2 formamide 12 A" 289 437 149 0.660
HNCO Isocyanic acid 6 A" 656 498 -159 1.319
C6H5CN phenyl cyanide 19 B1 688 508 -180 1.355
C6H5CHO benzaldehyde 32 A" 688 459 -229 1.498
C6H4O2 parabenzoquinone 16 B2g 794 585 -209 1.358
C6H4O2 parabenzoquinone 17 B2g 241 183 -58 1.315
C6H4O2 parabenzoquinone 30 B3u 109 87 -22 1.254
C6H5Cl chlorobenzene 18 B1 685 506 -179 1.354
C3H2N2 Malononitrile 6 A1 167 124 -43 1.342
C3H2N2 Malononitrile 8 A2 367 286 -81 1.282
C3H2N2 Malononitrile 11 B1 337 265 -72 1.271
C3H2N2 Malononitrile 15 B2 366 289 -77 1.267
C4H9N Pyrrolidine 36 A" 65 6 -59 10.296
CO2 Carbon dioxide 3 Πu 667 495 -172 1.347
C5H8 Cyclopentene 18 A' 254 115 -139 2.201
C8H8 cubane 8 Eu 617 379 -238 1.627
C8H8 cubane 16 T2g 665 548 -117 1.214
C2H4O3 trioxolane124 21 B 193 148 -45 1.307
CH2NN diazomethane 5 B1 565 460 -105 1.228
CH2NN diazomethane 6 B1 406 228 -178 1.784
COFCl Carbonic chloride fluoride 3 A' 776 643 -133 1.206
HOCN cyanic acid 5 A' 460 320 -140 1.435
C4H6O2 2,3-Butanedione 9 Ag 614 510 -104 1.203
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.080
C6H5F Fluorobenzene 15 B1 997 821 -176 1.214
C6H5F Fluorobenzene 18 B1 685 455 -230 1.507
Cl2CS Thiophosgene 2 A1 505 416 -89 1.215
Cl2CS Thiophosgene 5 B2 816 675 -141 1.209
C2H3NO3 Oxamic acid 3 A' 2600 3411 811 0.762
C2H3NO3 Oxamic acid 15 A' 328 264 -64 1.244
C2H3NO3 Oxamic acid 16 A" 984 725 -259 1.357
C2H3NO3 Oxamic acid 17 A" 815 626 -189 1.303
C2H3NO3 Oxamic acid 18 A" 745 580 -165 1.285
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.465
C6H4F2 1,4-difluorobenzene 16 B2g 692 435 -257 1.589
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
C5H8 1,4-Pentadiene 17 A 102 81 -21 1.260
C6H8 1,4-Cyclohexadiene 19 B1u 108 46 -62 2.325
COBr2 Carbonic dibromide 6 B2 512 310 -202 1.653
COBr2 Carbonic dibromide 4 B1 757 467 -290 1.620
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.262
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.586
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.267
CH3SSCH3 Disulfide, dimethyl 10 A 509 396 -113 1.285
CH2D2 methane-d2 6 B1 3013 2245 -768 1.342
CH2D2 methane-d2 8 B2 2234 3034 800 0.736
C4H6O Cyclobutanone 12 A2 1163 940 -223 1.237
C4H6O Cyclobutanone 13 A2 909 690 -219 1.318
BeO beryllium oxide 1 Σ 1457 1203 -254 1.211
GeO2 Germanium dioxide 3 Πu 196 92 -103 2.116
FCN Cyanogen fluoride 3 Π 451 308 -143 1.463
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.387
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.387
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.784
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.781
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.784
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.781
CCl2 dichloromethylene 1 A1 730 591 -139 1.234
CCl2 dichloromethylene 2 A1 335 275 -60 1.218
CCl2 dichloromethylene 3 B2 758 563 -195 1.346
CH3OO methylperoxy radical 12 A" 170 116 -54 1.465
CH3 Methyl radical 2 A2" 606 459 -147 1.320
SF6 Sulfur Hexafluoride 1 A1g 774 567 -206 1.364
SF6 Sulfur Hexafluoride 4 T1u 616 382 -233 1.610
SF6 Sulfur Hexafluoride 5 T2g 525 322 -203 1.630
SF6 Sulfur Hexafluoride 6 T2u 347 210 -137 1.652
COHCl Formyl chloride 4 A' 739 608 -131 1.215
COHCl Formyl chloride 5 A' 457 373 -84 1.226
SO2F2 Sulfuryl fluoride 1 A1 1269 993 -276 1.278
SO2F2 Sulfuryl fluoride 2 A1 848 626 -222 1.355
SO2F2 Sulfuryl fluoride 3 A1 544 363 -181 1.497
SO2F2 Sulfuryl fluoride 4 A1 385 222 -163 1.733
SO2F2 Sulfuryl fluoride 5 A2 388 228 -160 1.705
SO2F2 Sulfuryl fluoride 6 B1 885 657 -228 1.347
SO2F2 Sulfuryl fluoride 7 B1 539 328 -211 1.642
SO2F2 Sulfuryl fluoride 8 B2 1502 1147 -355 1.309
SO2F2 Sulfuryl fluoride 9 B2 553 350 -203 1.579
HCCF Fluoroacetylene 5 Π 367 189 -178 1.947
CH3CO Acetyl radical 3 A' 1875 2403 528 0.780
OH- hydroxide anion 1 Σ 3738 3102 -636 1.205
SiH2Cl2 dichlorosilane 3 A1 527 429 -98 1.228
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.232
SiH2Cl2 dichlorosilane 9 B2 590 487 -103 1.212
C2Cl2 dichloroacetylene 4 Πg 333 262 -71 1.271
SeS Selenium monosulfide 1 Σ 556 386 -170 1.441
SeO2 Selenium dioxide 2 A1 373 309 -63 1.205
KCl Potassium Chloride 1 Σ 281 231 -50 1.215
SeS- selenium monosulfide anion 1 Σ 469 342 -127 1.371
SO2 Sulfur dioxide 2 A1 518 381 -137 1.359
SO2 Sulfur dioxide 1 A1 1151 912 -240 1.263
F2SO Thionyl Fluoride 5 A" 747 576 -171 1.297
SF4 Sulfur tetrafluoride 3 A1 532 387 -145 1.375
SF4 Sulfur tetrafluoride 4 A1 228 75 -153 3.035
SF4 Sulfur tetrafluoride 7 B1 353 291 -62 1.211
SF4 Sulfur tetrafluoride 9 B2 475 384 -91 1.236
F2SO Thionyl Fluoride 6 A" 393 262 -131 1.498
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.455
F2SO Thionyl Fluoride 2 A' 808 608 -200 1.329
F2SO Thionyl Fluoride 3 A' 530 365 -166 1.454
F2SO Thionyl Fluoride 4 A' 378 216 -162 1.748
Cl2 Chlorine diatomic 1 Σg 560 420 -139 1.331
O2+ diatomic oxygen cation 1 Σg 1906 197 -1708 9.654
O2+ diatomic oxygen cation 1 Σg 1906 197 -1708 9.654
O2+ diatomic oxygen cation 1 Σg 1906 197 -1708 9.654
O2+ diatomic oxygen cation 1 Σg 1906 197 -1708 9.654
O2 Oxygen diatomic 1 Σg 1580 873 -708 1.811
N2 Nitrogen diatomic 1 Σg 2359 1861 -497 1.267
SOCl2 thionyl chloride 6 A" 284 176 -108 1.611
SOCl2 thionyl chloride 5 A" 455 291 -164 1.566
SOCl2 thionyl chloride 4 A' 194 88 -106 2.200
SOCl2 thionyl chloride 3 A' 344 210 -134 1.635
SOCl2 thionyl chloride 2 A' 492 298 -194 1.650
NH3 Ammonia 2 A1 950 667 -283 1.425
HF Hydrogen fluoride 1 Σ 4138 3599 -540 1.150
BrOCl BrOCl 2 A' 560 445 -114 1.257
SF4 Sulfur tetrafluoride 1 A1 892 684 -208 1.303
BF3+ boron trifluoride cation 4 E' 411 338 -73 1.216
HClO4 perchloric acid 12 A" 191 -58 -249 -3.297
S2Cl2 Disulfur dichloride 3 A 202 143 -59 1.414
S2Cl2 Disulfur dichloride 4 A 95 68 -27 1.397
S2Cl2 Disulfur dichloride 5 B 461 375 -86 1.228
S2Cl2 Disulfur dichloride 6 B 244 172 -72 1.415
HClO4 perchloric acid 11 A" 408 224 -184 1.825
HClO4 perchloric acid 10 A" 576 345 -231 1.670
HClO4 perchloric acid 9 A" 1242 747 -495 1.663
HClO4 perchloric acid 8 A' 405 210 -195 1.933
HClO4 perchloric acid 7 A' 548 291 -257 1.885
HClO4 perchloric acid 6 A' 569 338 -231 1.683
HClO4 perchloric acid 5 A' 711 440 -271 1.617
HClO4 perchloric acid 4 A' 1038 688 -350 1.509
HClO4 perchloric acid 3 A' 1180 755 -425 1.562
HClO4 perchloric acid 2 A' 1307 964 -343 1.356
C2Cl2+ dichloroacetylene cation 5 Πu 233 145 -88 1.612
C2Cl2+ dichloroacetylene cation 4 Πg 318 160 -157 1.981
HN3 hydrogen azide 4 A' 1151 894 -257 1.287
HN3 hydrogen azide 6 A" 607 437 -170 1.390
FOOF Perfluoroperoxide 1 A 1210 724 -486 1.671
FOOF Perfluoroperoxide 2 A 630 513 -117 1.229
FOOF Perfluoroperoxide 4 A 202 158 -44 1.274
BeCl2 Beryllium chloride 3 Πu 238 193 -45 1.236
S8 Octasulfur 7 E2 475 365 -110 1.301
S8 Octasulfur 8 E2 152 113 -39 1.348
S8 Octasulfur 10 E3 437 346 -91 1.261
S8 Octasulfur 11 E3 248 180 -68 1.375
BrF3 Bromine trifluoride 1 A1 675 533 -142 1.265
BrF3 Bromine trifluoride 2 A1 552 435 -117 1.270
BrF3 Bromine trifluoride 3 A1 242 197 -45 1.229
BrF3 Bromine trifluoride 4 B1 242 189 -53 1.283
BrF3 Bromine trifluoride 6 B2 350 287 -63 1.220
BrF5 bromine pentafluoride 1 A1 683 489 -194 1.396
BrF5 bromine pentafluoride 2 A1 587 416 -171 1.409
BrF5 bromine pentafluoride 3 A1 369 282 -87 1.310
BrF5 bromine pentafluoride 4 B1 312 221 -91 1.412
BrF5 bromine pentafluoride 5 B2 535 424 -111 1.263
BrF5 bromine pentafluoride 6 B2 281 179 -102 1.570
BrF5 bromine pentafluoride 8 E 415 306 -109 1.355
BrF5 bromine pentafluoride 9 E 237 164 -73 1.441
ClF+ clorine monofluoride cation 1 Σ 870 1780 910 0.489
ZnCN Zinc monocyanide 3 Π 212 131 -81 1.621
GeCl Germanium monochloride 1 Σ 408 322 -86 1.266
S2Cl2 Disulfur dichloride 1 A 546 377 -169 1.447
S2Cl2 Disulfur dichloride 2 A 466 373 -93 1.248
C5H5- cylopentadienyl anion 14 E2" 600 431 -169 1.391
NCl3 nitrogen trichloride 1 A1 538 414 -124 1.301
NCl3 nitrogen trichloride 2 A1 349 276 -73 1.263
NCl3 nitrogen trichloride 3 E 642 495 -147 1.296
NCl3 nitrogen trichloride 4 E 257 199 -58 1.293
S8 Octasulfur 1 A1 475 353 -122 1.345
S8 Octasulfur 2 A1 218 154 -64 1.414
S8 Octasulfur 3 B1 411 329 -82 1.248
S8 Octasulfur 4 B2 243 183 -60 1.331
S8 Octasulfur 5 E1 471 352 -119 1.337
S8 Octasulfur 6 E1 191 141 -50 1.357
N2O3 Dinitrogen trioxide 5 A' 627 479 -148 1.310
N2O3 Dinitrogen trioxide 7 A' 205 130 -75 1.576
N2O3 Dinitrogen trioxide 9 A" 63 168 105 0.375
SCl2 Sulfur dichloride 1 A1 525 393 -132 1.337
SCl2 Sulfur dichloride 1 A1 525 393 -132 1.337
SCl2 Sulfur dichloride 1 A1 525 393 -132 1.337
SCl2 Sulfur dichloride 1 A1 525 393 -132 1.337
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.436
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.436
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.436
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.436
SCl2 Sulfur dichloride 3 B2 535 402 -133 1.330
SCl2 Sulfur dichloride 3 B2 535 402 -133 1.330
SCl2 Sulfur dichloride 3 B2 535 402 -133 1.330
SCl2 Sulfur dichloride 3 B2 535 402 -133 1.330
NS+ nitrogen sulfide cation 1 Σ 1415 757 -658 1.869
C3 carbon trimer 3 Πu 63 -144 -207 -0.442
C5H5- cylopentadienyl anion 4 A2" 710 590 -120 1.204
C5H5- cylopentadienyl anion 8 E1" 625 474 -151 1.319
PO2 Phosphorus dioxide 3 B2 1328 2381 1053 0.558
CaOH Calcium monohydroxide 2 Σ 353 582 229 0.607
CaOH Calcium monohydroxide 3 Π 609 491 -118 1.240
P2 Phosphorus diatomic 1 Σg 781 509 -271 1.533
Se2 Selenium diatomic 1 Σg 385 268 -117 1.438
AsP Arsenic monophosphide 1 Σ 604 414 -190 1.459
PS+ phosphorus monosulfide cation 1 Σ 845 555 -290 1.523
GeCl2 Germanium dichloride 1 A1 409 329 -80 1.242
GeCl2 Germanium dichloride 2 A1 160 132 -28 1.208
S3- Sulfur trimer anion 3 B2 594 -942 -1536 -0.631
S3 Sulfur trimer 1 A1 581 451 -130 1.290
S3 Sulfur trimer 2 A1 281 206 -75 1.366
NO Nitric oxide 1 Σ 1904 4322 2418 0.441
Si2 Silicon diatomic 1 Σg 511 393 -118 1.299
NO+ nitric oxide cation 1 Σ 2377 1671 -706 1.423
AlCl Aluminum monochloride 1 Σ 482 380 -102 1.268
BF Boron monofluoride 1 Σ 1402 1164 -238 1.205
SiH- silicon monohydride anion 1 Σ 2175 1643 -532 1.324
SiH- silicon monohydride anion 1 Σ 2175 1643 -532 1.324
SiH- silicon monohydride anion 1 Σ 2175 1643 -532 1.324
SiH- silicon monohydride anion 1 Σ 2175 1643 -532 1.324
SF5Cl sulfur chloropentafluoride 2 A1 707 542 -165 1.304
SF5Cl sulfur chloropentafluoride 3 A1 602 409 -193 1.471
SF5Cl sulfur chloropentafluoride 4 A1 402 268 -134 1.501
SF5Cl sulfur chloropentafluoride 5 B1 625 307 -318 2.035
SF5Cl sulfur chloropentafluoride 7 B2 505 207 -298 2.437
SF5Cl sulfur chloropentafluoride 9 E 579 357 -222 1.624
SF5Cl sulfur chloropentafluoride 10 E 441 264 -177 1.667
SF5Cl sulfur chloropentafluoride 11 E 397 161 -236 2.460
SF2 sulfur difluoride 2 A1 355 249 -106 1.423
BrCl Bromine monochloride 1 Σ 444 347 -98 1.282
BrF+ bromine fluoride cation 1 Σ 750 1511 761 0.496
HOClO Chlorous acid 3 A 978 789 -190 1.240
HOClO Chlorous acid 4 A 592 338 -254 1.752
H3O+ hydronium 2 A1 954 525 -430 1.819
ZnH2 Zinc hydride 3 Πu 633 508 -125 1.246
PO- phosphorus monoxide anion 1 Σ 1000 803 -197 1.245
PO Phosphorus monoxide 1 Σ 1233 5207 3973 0.237
PO+ phosphorus monoxide cation 1 Σ 1405 918 -487 1.530
ClONO2 Chlorine nitrate 4 A' 780 629 -151 1.240
ClONO2 Chlorine nitrate 5 A' 563 397 -167 1.420
ClONO2 Chlorine nitrate 6 A' 434 267 -167 1.625
ClONO2 Chlorine nitrate 7 A' 273 180 -93 1.518
ClONO2 Chlorine nitrate 8 A" 711 556 -155 1.280
ClONO2 Chlorine nitrate 9 A" 124 89 -35 1.392
CaCl calcium monochloride 1 Σ 368 289 -78 1.271
PF+ phosphorus monofluoride cation 1 Σ 1053 857 -196 1.229
CHBr bromomethylene 3 A' 676 537 -139 1.259
PN+ phosphorus nitride cation 1 Σ 1200 817 -383 1.469
SiCl3 trichlorosilyl radical 1 A1 470 379 -91 1.239
GeH2 germylene 1 A1 1856 909 -947 2.041
GeH2 germylene 2 A1 916 1824 908 0.502
BrONO Bromine nitrite 2 A' 836 633 -203 1.321
BrONO Bromine nitrite 4 A' 391 286 -105 1.367
BBr Boron monobromide 1 Σ 684 547 -138 1.252
BrOBr Bromine oxide 1 A1 533 409 -124 1.304
ZnCH3 Zinc monomethyl 6 E 315 627 312 0.503
F3- trifluoride anion 1 Σg 461 378 -83 1.221
H2POH Phosphinous acid 6 A' 797 659 -139 1.210
SCN thiocyanato radical 1 Σ 1942 2809 867 0.691
SCN thiocyanato radical 2 Σ 762 607 -155 1.255
H2POH Phosphinous acid 9 A" 375 228 -148 1.649
NNS Nitrogen sulfide 1 Σ 2048 1511 -536 1.355
NNS Nitrogen sulfide 2 Σ 752 608 -144 1.238
AsN Arsenic mononitride 1 Σ 1069 618 -451 1.730
ONONO Nitrosyl nitrite 1 A1 1740 1436 -304 1.212
ONONO Nitrosyl nitrite 2 A1 974 736 -237 1.322
ONONO Nitrosyl nitrite 3 A1 395 308 -87 1.284
ONONO Nitrosyl nitrite 6 B1 140 106 -34 1.316
ONONO Nitrosyl nitrite 7 B2 1697 1399 -299 1.213
ONONO Nitrosyl nitrite 8 B2 705 546 -158 1.290
ONONO Nitrosyl nitrite 9 B2 380 236 -144 1.612
Mg2 Magnesium diatomic 1 Σg 51 19 -32 2.652
OBrO OBrO 3 B2 849 574 -275 1.480