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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 BLYP/cc-pVDZ
Calculated values were scaled by 1.0016.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 63 -30 1.480
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.628
CH3OH Methyl alcohol 12 A" 200 335 135 0.596
CH3OH Methyl alcohol 12 A" 200 335 135 0.596
CH3OH Methyl alcohol 12 A" 200 335 135 0.596
CH3OH Methyl alcohol 12 A" 200 335 135 0.596
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 256 -52 1.201
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 571 -124 1.218
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 274 -59 1.216
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 551 -121 1.220
CH3COCH3 Acetone 12 A2 77 29 -48 2.620
C2H6O2S Dimethyl sulfone 7 A1 703 580 -123 1.213
C2H6O2S Dimethyl sulfone 9 A1 294 243 -51 1.209
C2H6O2S Dimethyl sulfone 13 A2 326 255 -71 1.280
C2H6O2S Dimethyl sulfone 19 B1 396 315 -81 1.256
C2H6O2S Dimethyl sulfone 20 B1 262 189 -73 1.387
C2H6O2S Dimethyl sulfone 26 B2 771 642 -129 1.202
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.213
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.464
C3F8 perfluoropropane 13 A2 276 210 -66 1.314
C2F6 hexafluoroethane 4 A1u 68 41 -27 1.646
CH3COOCH3 methyl acetate 26 A" 136 111 -25 1.231
CH3COOCH3 methyl acetate 27 A" 110 12 -98 9.448
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 97 -21 1.211
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.677
CH3OCHO methyl formate 18 A" 130 101 -29 1.289
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.215
C2Cl4 Tetrachloroethylene 4 Au 110 92 -18 1.201
C5H8 Cyclopentene 18 A' 254 140 -114 1.809
C2H3N3 1H-1,2,4-Triazole 18 A" 640 525 -115 1.219
C2H2N4 sym-tetrazine 18 B3u 254 163 -91 1.554
C4H6O2 2,3-Butanedione 9 Ag 614 500 -114 1.227
C4H6O2 2,3-Butanedione 13 Au 1111 913 -198 1.216
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.445
CF3CN Acetonitrile, trifluoro- 4 A1 522 2280 1758 0.229
NH2CN cyanamide 5 A' 408 643 235 0.634
C5H12 Propane, 2,2-dimethyl- 6 E 1451 3013 1562 0.482
C5H12 Propane, 2,2-dimethyl- 7 E 999 1426 427 0.700
C5H12 Propane, 2,2-dimethyl- 8 E 335 1053 718 0.318
C5H12 Propane, 2,2-dimethyl- 10 T1 1461 3012 1551 0.485
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.666
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 16 A" 984 797 -187 1.235
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.215
C2H3NO3 Oxamic acid 20 A" 315 258 -57 1.219
C5H12 Propane, 2,2-dimethyl- 3 A1 733 2955 2222 0.248
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.258
C3H6O Oxetane 12 A2 986 817 -169 1.206
C3H6O Oxetane 18 B1 90 64 -26 1.413
C3H6O Oxetane 23 B2 1228 977 -251 1.257
C3O2 Carbon suboxide 7 Πu 61 100 39 0.613
C5H8 1,4-Pentadiene 16 A 137 292 155 0.468
C6H10 1,5-Hexadiene 14 Ag 351 260 -91 1.349
C6H10 1,5-Hexadiene 29 Bg 264 191 -73 1.382
COBr2 Carbonic dibromide 4 B1 757 486 -271 1.557
COBr2 Carbonic dibromide 6 B2 512 311 -201 1.647
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
CH3ONO Methyl nitrite 9 A' 627 500 -127 1.255
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.471
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.212
C2F2 difluoroacetylene 4 Πg 270 130 -140 2.070
CH2D2 methane-d2 8 B2 2234 3072 838 0.727
CH2D2 methane-d2 6 B1 3013 2274 -739 1.325
C4H6O Cyclobutanone 12 A2 1163 910 -253 1.278
C4H6O Cyclobutanone 13 A2 909 590 -319 1.541
C4H6O Cyclobutanone 20 B1 63 20 -43 3.077
SiF2 Silicon difluoride 2 A1 278 227 -51 1.224
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.299
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.298
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.299
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.298
CH3OO methylperoxy radical 12 A" 170 134 -36 1.272
CH3 Methyl radical 2 A2" 606 465 -141 1.304
CH3 Methyl radical 2 A2" 606 465 -141 1.304
CH3 Methyl radical 2 A2" 606 465 -141 1.304
CH3 Methyl radical 2 A2" 606 465 -141 1.304
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 161 -103 1.642
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 106 -252 3.383
C4H9N Cyclobutylamine 21 A' 174 110 -64 1.586
SF6 Sulfur Hexafluoride 5 T2g 525 434 -91 1.209
CH2OH Hydroxymethyl radical 9 A 234 451 217 0.519
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 875 -261 1.298
SO2F2 Sulfuryl fluoride 3 A1 544 447 -97 1.218
SO2F2 Sulfuryl fluoride 4 A1 385 305 -80 1.260
SO2F2 Sulfuryl fluoride 5 A2 388 310 -78 1.251
SO2F2 Sulfuryl fluoride 7 B1 539 439 -100 1.228
SO2F2 Sulfuryl fluoride 9 B2 553 443 -110 1.248
OH- hydroxide anion 1 Σ 3738 3124 -615 1.197
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
HClO4 perchloric acid 10 A" 576 452 -124 1.273
HClO4 perchloric acid 11 A" 408 315 -93 1.293
HClO4 perchloric acid 12 A" 191 121 -70 1.583
HClO4 perchloric acid 4 A' 1038 861 -177 1.205
HClO4 perchloric acid 5 A' 711 592 -119 1.202
HClO4 perchloric acid 6 A' 569 451 -118 1.261
HClO4 perchloric acid 7 A' 548 421 -127 1.300
HClO4 perchloric acid 8 A' 405 311 -94 1.303
SOCl2 thionyl chloride 3 A' 344 285 -59 1.208
SOCl2 thionyl chloride 4 A' 194 146 -48 1.331
PCl3 Phosphorus trichloride 4 E 198 163 -35 1.217
BF3+ boron trifluoride cation 3 E' 1662 1097 -565 1.515
BF3+ boron trifluoride cation 4 E' 411 274 -137 1.498
PF5 Phosphorus pentafluoride 7 E' 174 137 -37 1.271
SF4 Sulfur tetrafluoride 7 B1 353 279 -74 1.267
H2SO4 Sulfuric acid 4 A 831 681 -150 1.220
H2SO4 Sulfuric acid 5 A 548 448 -100 1.223
H2SO4 Sulfuric acid 7 A 379 310 -69 1.223
H2SO4 Sulfuric acid 13 B 558 458 -100 1.218
H2SO4 Sulfuric acid 14 B 506 418 -88 1.212
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.286
ClFO3 Perchloryl fluoride 1 A1 1061 873 -188 1.215
ClFO3 Perchloryl fluoride 3 A1 549 425 -124 1.292
ClFO3 Perchloryl fluoride 4 E 1315 1083 -232 1.214
ClFO3 Perchloryl fluoride 5 E 589 459 -130 1.284
ClFO3 Perchloryl fluoride 6 E 405 301 -104 1.346
F2SO Thionyl Fluoride 3 A' 530 432 -99 1.229
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.326
SF4 Sulfur tetrafluoride 3 A1 532 421 -111 1.265
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.259
FNO3 Fluorine nitrate 7 A' 303 251 -52 1.209
BrOCl BrOCl 1 A' 676 561 -115 1.204
ClF3 Chlorine trifluoride 1 A1 752 611 -141 1.231
ClF3 Chlorine trifluoride 3 A1 328 211 -117 1.555
ClF3 Chlorine trifluoride 6 B2 442 311 -131 1.420
AsH3+ Arsine cation 2 A1 452 692 240 0.653
BrF3 Bromine trifluoride 3 A1 242 173 -69 1.395
BrF3 Bromine trifluoride 6 B2 350 270 -80 1.297
HSO3F Fluorosulfonic acid 7 A 562 455 -107 1.236
HSO3F Fluorosulfonic acid 8 A 551 441 -110 1.251
HSO3F Fluorosulfonic acid 9 A 518 428 -90 1.209
HSO3F Fluorosulfonic acid 11 A 390 306 -84 1.276
Cl2O Dichlorine monoxide 3 B2 686 517 -169 1.327
SO2Cl2 Sulfuryl chloride 3 A1 408 316 -92 1.292
SO2Cl2 Sulfuryl chloride 4 A1 218 167 -51 1.306
SO2Cl2 Sulfuryl chloride 5 A2 282 227 -55 1.244
SO2Cl2 Sulfuryl chloride 7 B1 388 300 -88 1.293
SO2Cl2 Sulfuryl chloride 9 B2 362 299 -63 1.211
PCl5 Phosphorus pentachloride 5 E' 592 493 -99 1.201
PCl5 Phosphorus pentachloride 7 E' 100 73 -27 1.369
OClO Chlorine dioxide 1 A1 946 786 -160 1.203
OClO Chlorine dioxide 2 A1 448 365 -83 1.227
OClO Chlorine dioxide 3 B2 1110 881 -230 1.261
S2Cl2 Disulfur dichloride 2 A 466 384 -82 1.215
S2Cl2 Disulfur dichloride 5 B 461 373 -88 1.237
PCl5 Phosphorus pentachloride 2 A1' 370 251 -119 1.472
SCl2 Sulfur dichloride 3 B2 535 443 -92 1.207
SCl2 Sulfur dichloride 3 B2 535 443 -92 1.207
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.532
SCl2 Sulfur dichloride 3 B2 535 443 -92 1.207
SCl2 Sulfur dichloride 3 B2 535 443 -92 1.207
S8 Octasulfur 3 B1 411 264 -147 1.557
S8 Octasulfur 10 E3 437 324 -113 1.349
S3- Sulfur trimer anion 3 B2 594 488 -107 1.219
NCl3 nitrogen trichloride 3 E 642 491 -151 1.308
F3PO Phosphoryl fluoride 5 E 482 400 -82 1.206
NO3 Nitrogen trioxide 3 E' 1492 1187 -305 1.257
C3 carbon trimer 3 Πu 63 161 98 0.393
C3 carbon trimer 3 Πu 63 161 98 0.393
C3 carbon trimer 3 Πu 63 161 98 0.393
C3 carbon trimer 3 Πu 63 161 98 0.393
SiH- silicon monohydride anion 1 Σ 2175 1690 -485 1.287
SiH- silicon monohydride anion 1 Σ 2175 1690 -485 1.287
SiH- silicon monohydride anion 1 Σ 2175 1690 -485 1.287
SiH- silicon monohydride anion 1 Σ 2175 1690 -485 1.287
SF2 sulfur difluoride 2 A1 355 291 -64 1.221
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.441
SF5Cl sulfur chloropentafluoride 4 A1 402 330 -72 1.218
SF5Cl sulfur chloropentafluoride 5 B1 625 417 -208 1.500
SF5Cl sulfur chloropentafluoride 7 B2 505 284 -221 1.779
SF5Cl sulfur chloropentafluoride 10 E 441 367 -74 1.202
SF5Cl sulfur chloropentafluoride 11 E 397 222 -175 1.787
ClONO2 Chlorine nitrate 7 A' 273 210 -63 1.301
GeH2 germylene 1 A1 1856 910 -946 2.039
GeH2 germylene 2 A1 916 1775 859 0.516
ClS2 Sulfur chloride 2 A' 450 367 -83 1.225
BrOBr Bromine oxide 3 B2 629 497 -132 1.265
H2OH2O water dimer 7 A' 143 215 72 0.664
HNB hydrogen nitrogen boron 3 Π 433 348 -84 1.242
H2OH2O water dimer 11 A" 108 203 95 0.533
H2OH2O water dimer 12 A" 88 -127 -215 -0.694
H2POH Phosphinous acid 9 A" 375 208 -168 1.808