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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 B3LYP/aug-cc-pVDZ
Calculated values were scaled by 0.9704.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3COOH Acetic acid 18 A" 93 66 -27 1.400
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 13 A2 326 265 -61 1.228
C2H6O2S Dimethyl sulfone 20 B1 262 179 -83 1.464
C2H6O2S Dimethyl sulfone 19 B1 396 320 -76 1.238
CH3NH2 methyl amine 14 A" 1195 938 -257 1.274
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.225
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.262
CH3NO2 Methane, nitro- 11 A" 1583 3081 1498 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.440
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.234
CH3COOCH3 methyl acetate 27 A" 110 28 -82 3.982
C6H5CHO benzaldehyde 22 A' 649 428 -221 1.516
C6H5CHO benzaldehyde 19 A' 1026 810 -216 1.266
C6H5CHO benzaldehyde 21 A' 825 606 -219 1.360
C6H5CHO benzaldehyde 23 A' 617 215 -402 2.873
C6H5CHO benzaldehyde 20 A' 996 638 -358 1.562
C3H6O 2-Propen-1-ol 24 A 188 110 -79 1.716
C3H6O 2-Propen-1-ol 21 A 554 432 -122 1.282
CH3OCHO methyl formate 11 A' 767 614 -153 1.250
CH3OCHO methyl formate 18 A" 130 58 -72 2.232
CH3OCHO methyl formate 17 A" 332 189 -143 1.758
C5H12 Pentane 23 A2 131 103 -28 1.275
C4H8O Furan, tetrahydro- 17 A 286 232 -54 1.235
C4H8O Furan, tetrahydro- 33 B 137 43 -94 3.151
C5H8 Cyclopentene 18 A' 254 123 -131 2.064
C3H3NO Isoxazole 14 A" 1033 849 -184 1.217
C2H4O3 trioxolane124 21 B 193 159 -34 1.211
C4H6O2 2,3-Butanedione 13 Au 1111 916 -195 1.213
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.096
C4H6O2 2,3-Butanedione 9 Ag 614 505 -109 1.217
C6H4 Benzyne 24 B2 472 390 -82 1.211
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 16 A" 984 807 -177 1.219
C2H3NO3 Oxamic acid 18 A" 745 612 -133 1.217
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.433
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
CH3CCCH3 2-Butyne 16 E" 371 279 -92 1.330
C3H6O Oxetane 23 B2 1228 990 -238 1.240
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 18 B1 90 57 -33 1.587
HCNO fulminic acid 5 Π 224 122 -102 1.840
C6H12 2-Butene, 2,3-dimethyl- 18 B1g 1269 915 -354 1.387
C6H12 2-Butene, 2,3-dimethyl- 22 B1u 1460 1053 -407 1.387
C6H12 2-Butene, 2,3-dimethyl- 24 B1u 267 126 -141 2.123
C6H12 2-Butene, 2,3-dimethyl- 32 B2u 2879 1435 -1444 2.006
C6H12 2-Butene, 2,3-dimethyl- 34 B2u 1382 1129 -253 1.224
C6H12 2-Butene, 2,3-dimethyl- 46 B3u 1172 873 -299 1.342
C6H12 2-Butene, 2,3-dimethyl- 39 B3g 1456 914 -542 1.593
C6H12 2-Butene, 2,3-dimethyl- 43 B3u 2879 1427 -1452 2.017
C6H12 2-Butene, 2,3-dimethyl- 15 B1g 2900 1410 -1490 2.057
C6H12 2-Butene, 2,3-dimethyl- 19 B1g 947 483 -464 1.961
C6H12 2-Butene, 2,3-dimethyl- 21 B1u 2930 1431 -1499 2.047
C6H12 2-Butene, 2,3-dimethyl- 23 B1u 1028 338 -690 3.038
C6H12 2-Butene, 2,3-dimethyl- 27 B2g 1456 1038 -418 1.403
C6H12 2-Butene, 2,3-dimethyl- 36 B2u 972 331 -641 2.936
C6H12 2-Butene, 2,3-dimethyl- 45 B3u 1382 1150 -232 1.202
C6H12 2-Butene, 2,3-dimethyl- 47 B3u 902 402 -500 2.244
C6H12 2-Butene, 2,3-dimethyl- 12 Au 182 148 -34 1.226
C6H12 2-Butene, 2,3-dimethyl- 29 B2g 411 130 -281 3.170
C6H12 2-Butene, 2,3-dimethyl- 38 B3g 2999 1409 -1590 2.128
C6H12 2-Butene, 2,3-dimethyl- 26 B2g 2999 1421 -1578 2.110
C6H12 2-Butene, 2,3-dimethyl- 28 B2g 1071 506 -565 2.118
C6H12 2-Butene, 2,3-dimethyl- 35 B2u 1165 939 -226 1.240
C6H12 2-Butene, 2,3-dimethyl- 40 B3g 947 86 -861 11.002
C5H8 1,4-Pentadiene 31 B 721 592 -129 1.218
C5H8 1,4-Pentadiene 33 B 331 101 -230 3.293
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.424
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.358
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.546
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.518
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
CH3SSCH3 Disulfide, dimethyl 13 A 117 90 -27 1.305
C3H6O2 1,3-Dioxolane 5 A 1480 2918 1438 0.507
C3H6O2 1,3-Dioxolane 4 A 1509 2952 1443 0.511
C3H6O2 1,3-Dioxolane 6 A 1361 2870 1509 0.474
C3H6O2 1,3-Dioxolane 13 A 658 1218 560 0.540
C6H10 2-Hexyne 25 A' 115 95 -20 1.213
C6H10 2-Hexyne 38 A" 392 295 -97 1.330
C3H7N Cyclopropylamine 12 A' 989 804 -185 1.230
C4N2 2-Butynedinitrile 7 Πg 263 184 -79 1.430
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.685
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.295
C5H8 1,3-Pentadiene, (E)- 32 A" 129 209 80 0.616
C5H8 1,3-Pentadiene, (E)- 31 A" 361 256 -105 1.409
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.279
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 105 -253 3.397
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 868 -268 1.309
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 176 -88 1.503
SO2F2 Sulfuryl fluoride 9 B2 553 453 -100 1.220
SO2F2 Sulfuryl fluoride 4 A1 385 315 -70 1.222
SO2F2 Sulfuryl fluoride 5 A2 388 312 -76 1.242
H2CCCCH2 Butatriene 16 B3g 330 67 -263 4.953
H2CCCCH2 Butatriene 10 B2g 544 395 -149 1.379
C3H3 Propargyl radical 7 B1 490 393 -97 1.246
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
C2Cl2 dichloroacetylene 4 Πg 333 272 -61 1.222
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.325
ClFO3 Perchloryl fluoride 3 A1 549 448 -101 1.224
ClFO3 Perchloryl fluoride 5 E 589 478 -111 1.232
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.280
BF3+ boron trifluoride cation 3 E' 1662 924 -738 1.798
BF3+ boron trifluoride cation 4 E' 411 -88 -499 -4.650
H2SO4 Sulfuric acid 7 A 379 315 -63 1.200
SF4 Sulfur tetrafluoride 4 A1 228 187 -41 1.216
SiF4 Silicon tetrafluoride 2 E 268 222 -46 1.210
AsH3+ Arsine cation 2 A1 452 682 230 0.663
HSO3F Fluorosulfonic acid 11 A 390 315 -75 1.240
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.393
ClF3 Chlorine trifluoride 6 B2 442 367 -75 1.203
ClF3 Chlorine trifluoride 3 A1 328 271 -57 1.211
SO2Cl2 Sulfuryl chloride 4 A1 218 180 -38 1.212
SO2Cl2 Sulfuryl chloride 5 A2 282 235 -47 1.200
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.415
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.242
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.469
C4 Carbon tetramer 4 Πg 323 157 -166 2.056
F3PO Phosphoryl fluoride 6 E 336 278 -58 1.210
F3PO Phosphoryl fluoride 5 E 482 401 -81 1.202
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
H3O+ hydronium 2 A1 954 775 -179 1.231
FO2 Dioxygen monofluoride 3 A' 376 308 -68 1.220
ClOO chloroperoxy radical 2 A' 414 316 -98 1.309
ClOO chloroperoxy radical 3 A' 201 115 -86 1.746