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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
CHONH2 formamide 12 A" 289 437 149 0.660
HNCO Isocyanic acid 6 A" 656 498 -159 1.319
C2H2 Acetylene 4 Πg 612 375 -237 1.633
C3F8 perfluoropropane 13 A2 276 209 -67 1.319
CBr2F2 Methane, dibromodifluoro- 3 A1 140 296 156 0.472
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
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
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
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
C2H3NO3 Oxamic acid 3 A' 2600 3411 811 0.762
Cl2CS Thiophosgene 5 B2 816 675 -141 1.209
Cl2CS Thiophosgene 2 A1 505 416 -89 1.215
HOCN cyanic acid 5 A' 460 320 -140 1.435
COFCl Carbonic chloride fluoride 3 A' 776 643 -133 1.206
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
C5H8 1,4-Pentadiene 17 A 102 81 -21 1.260
CH3SSCH3 Disulfide, dimethyl 10 A 509 396 -113 1.285
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.267
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.586
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.262
C6H8 1,4-Cyclohexadiene 19 B1u 108 46 -62 2.325
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
CH2D2 methane-d2 8 B2 2234 3034 800 0.736
CH2D2 methane-d2 6 B1 3013 2245 -768 1.342
COBr2 Carbonic dibromide 6 B2 512 310 -202 1.653
COBr2 Carbonic dibromide 4 B1 757 467 -290 1.620
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
SeO2 Selenium dioxide 2 A1 373 309 -63 1.205
SO2 Sulfur dioxide 1 A1 1151 912 -240 1.263
SO2 Sulfur dioxide 2 A1 518 381 -137 1.359
SeS- selenium monosulfide anion 1 Σ 469 342 -127 1.371
SeS Selenium monosulfide 1 Σ 556 386 -170 1.441
KCl Potassium Chloride 1 Σ 281 231 -50 1.215
C2Cl2 dichloroacetylene 4 Πg 333 262 -71 1.271
C2Cl2+ dichloroacetylene cation 4 Πg 318 160 -157 1.981
C2Cl2+ dichloroacetylene cation 5 Πu 233 145 -88 1.612
HClO4 perchloric acid 2 A' 1307 964 -343 1.356
HClO4 perchloric acid 3 A' 1180 755 -425 1.562
HClO4 perchloric acid 4 A' 1038 688 -350 1.509
HClO4 perchloric acid 5 A' 711 440 -271 1.617
HClO4 perchloric acid 6 A' 569 338 -231 1.683
HClO4 perchloric acid 7 A' 548 291 -257 1.885
HClO4 perchloric acid 8 A' 405 210 -195 1.933
HClO4 perchloric acid 9 A" 1242 747 -495 1.663
HClO4 perchloric acid 10 A" 576 345 -231 1.670
HClO4 perchloric acid 11 A" 408 224 -184 1.825
HClO4 perchloric acid 12 A" 191 -58 -249 -3.297
BF3+ boron trifluoride cation 4 E' 411 338 -73 1.216
N2 Nitrogen diatomic 1 Σg 2359 1861 -497 1.267
O2 Oxygen diatomic 1 Σg 1580 873 -708 1.811
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
SF4 Sulfur tetrafluoride 9 B2 475 384 -91 1.236
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
SF4 Sulfur tetrafluoride 7 B1 353 291 -62 1.211
SF4 Sulfur tetrafluoride 4 A1 228 75 -153 3.035
SF4 Sulfur tetrafluoride 3 A1 532 387 -145 1.375
SF4 Sulfur tetrafluoride 1 A1 892 684 -208 1.303
FOOF Perfluoroperoxide 4 A 202 158 -44 1.274
FOOF Perfluoroperoxide 2 A 630 513 -117 1.229
FOOF Perfluoroperoxide 1 A 1210 724 -486 1.671
F2SO Thionyl Fluoride 6 A" 393 262 -131 1.498
F2SO Thionyl Fluoride 5 A" 747 576 -171 1.297
F2SO Thionyl Fluoride 4 A' 378 216 -162 1.748
F2SO Thionyl Fluoride 3 A' 530 365 -166 1.454
F2SO Thionyl Fluoride 2 A' 808 608 -200 1.329
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.455
S2Cl2 Disulfur dichloride 5 B 461 375 -86 1.228
S2Cl2 Disulfur dichloride 6 B 244 172 -72 1.415
HN3 hydrogen azide 6 A" 607 437 -170 1.390
HN3 hydrogen azide 4 A' 1151 894 -257 1.287
GeCl2 Germanium dichloride 1 A1 409 329 -80 1.242
GeCl2 Germanium dichloride 2 A1 160 132 -28 1.208
Cl2 Chlorine diatomic 1 Σg 560 420 -139 1.331
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
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
N2O3 Dinitrogen trioxide 7 A' 205 130 -75 1.576
N2O3 Dinitrogen trioxide 9 A" 63 168 105 0.375
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
NS+ nitrogen sulfide cation 1 Σ 1415 757 -658 1.869
NH3 Ammonia 2 A1 950 667 -283 1.425
HF Hydrogen fluoride 1 Σ 4138 3599 -540 1.150
BeCl2 Beryllium chloride 3 Πu 238 193 -45 1.236
C5H5- cylopentadienyl anion 4 A2" 710 590 -120 1.204
C5H5- cylopentadienyl anion 8 E1" 625 474 -151 1.319
C5H5- cylopentadienyl anion 14 E2" 600 431 -169 1.391
BrF3 Bromine trifluoride 1 A1 675 533 -142 1.265
BrF3 Bromine trifluoride 2 A1 552 435 -117 1.270
Se2 Selenium diatomic 1 Σg 385 268 -117 1.438
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
Si2 Silicon diatomic 1 Σg 511 393 -118 1.299
ZnCN Zinc monocyanide 3 Π 212 131 -81 1.621
AlCl Aluminum monochloride 1 Σ 482 380 -102 1.268
BrOCl BrOCl 2 A' 560 445 -114 1.257
S2Cl2 Disulfur dichloride 1 A 546 377 -169 1.447
S2Cl2 Disulfur dichloride 2 A 466 373 -93 1.248
S2Cl2 Disulfur dichloride 3 A 202 143 -59 1.414
S2Cl2 Disulfur dichloride 4 A 95 68 -27 1.397
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
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 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
NO Nitric oxide 1 Σ 1904 4322 2418 0.441
NO+ nitric oxide cation 1 Σ 2377 1671 -706 1.423
BrCl Bromine monochloride 1 Σ 444 347 -98 1.282
BrF+ bromine fluoride cation 1 Σ 750 1511 761 0.496
S8 Octasulfur 1 A1 475 353 -122 1.345
S8 Octasulfur 2 A1 218 154 -64 1.414
N2O3 Dinitrogen trioxide 5 A' 627 479 -148 1.310
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
PO- phosphorus monoxide anion 1 Σ 1000 803 -197 1.245
PO+ phosphorus monoxide cation 1 Σ 1405 918 -487 1.530
ClONO2 Chlorine nitrate 8 A" 711 556 -155 1.280
ClONO2 Chlorine nitrate 9 A" 124 89 -35 1.392
C3 carbon trimer 3 Πu 63 -144 -207 -0.442
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
CaCl calcium monochloride 1 Σ 368 289 -78 1.271
P2 Phosphorus diatomic 1 Σg 781 509 -271 1.533
AsP Arsenic monophosphide 1 Σ 604 414 -190 1.459
PS+ phosphorus monosulfide cation 1 Σ 845 555 -290 1.523
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
PN+ phosphorus nitride cation 1 Σ 1200 817 -383 1.469
GeCl Germanium monochloride 1 Σ 408 322 -86 1.266
BF Boron monofluoride 1 Σ 1402 1164 -238 1.205
BBr Boron monobromide 1 Σ 684 547 -138 1.252
OBrO OBrO 3 B2 849 574 -275 1.480
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
SF2 sulfur difluoride 2 A1 355 249 -106 1.423
GeH2 germylene 2 A1 916 1824 908 0.502
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 1 Σ 1233 5207 3973 0.237
ZnCH3 Zinc monomethyl 6 E 315 627 312 0.503
NNS Nitrogen sulfide 1 Σ 2048 1511 -536 1.355
NNS Nitrogen sulfide 2 Σ 752 608 -144 1.238
BrONO Bromine nitrite 2 A' 836 633 -203 1.321
SCN thiocyanato radical 1 Σ 1942 2809 867 0.691
SCN thiocyanato radical 2 Σ 762 607 -155 1.255
PF+ phosphorus monofluoride cation 1 Σ 1053 857 -196 1.229
CHBr bromomethylene 3 A' 676 537 -139 1.259
SiCl3 trichlorosilyl radical 1 A1 470 379 -91 1.239
BrOBr Bromine oxide 1 A1 533 409 -124 1.304
GeH2 germylene 1 A1 1856 909 -947 2.041
F3- trifluoride anion 1 Σg 461 378 -83 1.221
H2POH Phosphinous acid 6 A' 797 659 -139 1.210
H2POH Phosphinous acid 9 A" 375 228 -148 1.649
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
AsN Arsenic mononitride 1 Σ 1069 618 -451 1.730
Mg2 Magnesium diatomic 1 Σg 51 19 -32 2.652
BrONO Bromine nitrite 4 A' 391 286 -105 1.367
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