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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 MP2/3-21G*
Calculated values were scaled by 0.9513.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 363 163 0.551
CH3OH Methyl alcohol 12 A" 200 365 165 0.548
CH3OH Methyl alcohol 12 A" 200 363 163 0.551
CH3OH Methyl alcohol 12 A" 200 365 165 0.548
C2H2 Acetylene 4 Πg 612 485 -127 1.261
CH3CCH propyne 10 E 328 234 -94 1.399
CH3COCl Acetyl Chloride 9 A' 445 361 -84 1.232
HNCO Isocyanic acid 6 A" 656 538 -118 1.220
CCl2O Phosgene 5 B2 849 699 -150 1.214
CH3NO2 Methane, nitro- 9 A' 603 499 -104 1.208
CBr2F2 Methane, dibromodifluoro- 3 A1 140 325 185 0.431
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 514 -118 1.230
C3F8 perfluoropropane 13 A2 276 202 -74 1.368
CH3COCH2CH3 2-Butanone 33 A" 87 67 -20 1.290
CH3COOCH3 methyl acetate 26 A" 136 97 -39 1.398
CH3COOCH3 methyl acetate 27 A" 110 86 -24 1.275
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.261
C3H6O 2-Propen-1-ol 24 A 188 94 -95 2.010
C2H2O2 Ethanedial 7 Au 127 194 67 0.656
CH3OCHO methyl formate 18 A" 130 87 -43 1.491
CO2 Carbon dioxide 3 Πu 667 525 -142 1.271
C5H8 Cyclopentene 18 A' 254 126 -128 2.021
C4H8O2 1,4-Dioxane 19 Au 288 224 -64 1.286
C3H3NO Isoxazole 7 A' 1373 1126 -247 1.219
CH2N4 1H-Tetrazole 10 A' 969 773 -196 1.253
CH2N4 1H-Tetrazole 11 A' 925 700 -225 1.322
CH2NN diazomethane 6 B1 406 250 -156 1.625
C4H4N2 Pyridazine 8 A1 964 755 -209 1.277
C4H4N2 Pyridazine 13 A2 421 347 -74 1.213
C4H6O2 2,3-Butanedione 16 Au 48 70 22 0.688
C4H6O2 2,3-Butanedione 21 Bg 240 94 -146 2.565
C2H2N4 sym-tetrazine 2 Ag 1415 1164 -251 1.216
C2H2N4 sym-tetrazine 3 Ag 1009 795 -214 1.270
C2H2N4 sym-tetrazine 13 B2u 883 666 -217 1.326
C2H3NO3 Oxamic acid 3 A' 2600 3333 733 0.780
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 16 A" 984 798 -186 1.233
C2H3NO3 Oxamic acid 17 A" 815 636 -179 1.282
C2H3NO3 Oxamic acid 18 A" 745 609 -136 1.222
C2H3NO3 Oxamic acid 21 A" 162 110 -52 1.476
CH3CCCH3 2-Butyne 12 E' 213 174 -39 1.224
CH3CCCH3 2-Butyne 16 E" 371 191 -180 1.944
C3H6O Oxetane 18 B1 90 25 -65 3.566
C3H6O Oxetane 23 B2 1228 920 -308 1.335
C3H6O Oxetane 6 A1 1134 945 -189 1.201
C3H6O Oxetane 7 A1 1018 802 -216 1.270
C3H6O Oxetane 8 A1 908 743 -165 1.222
Zn(CH3)2 dimethyl zinc 11 E' 134 -100 -234 -1.344
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.279
C6H10 1,5-Hexadiene 14 Ag 351 266 -85 1.318
C6H10 1,5-Hexadiene 29 Bg 264 148 -116 1.783
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.499
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.560
CH3NO3 Methyl nitrate 16 A" 758 622 -136 1.219
CH3ONO Methyl nitrite 5 A' 1408 1116 -292 1.262
CH2D2 methane-d2 8 B2 2234 3038 804 0.735
CH2D2 methane-d2 6 B1 3013 2247 -766 1.341
C6H8 1,4-Cyclohexadiene 19 B1u 108 62 -46 1.751
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 179 -38 1.213
C4N2 2-Butynedinitrile 3 Σg 692 559 -133 1.239
C4N2 2-Butynedinitrile 6 Πg 504 729 225 0.692
C4H4 cyclobutadiene 14 B2u 719 574 -145 1.253
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.649
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.650
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.649
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.650
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.365
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.365
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.365
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.365
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.550
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.551
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.550
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.551
CCl2 dichloromethylene 3 B2 758 599 -159 1.266
LiOH lithium hydroxide 3 Π 257 447 190 0.574
FCN Cyanogen fluoride 3 Π 451 355 -95 1.269
CN Cyano radical 1 Σ 2069 2487 418 0.832
C2H Ethynyl radical 3 Π 372 769 397 0.483
C2H5 Ethyl radical 9 A' 528 432 -96 1.223
CH3 Methyl radical 2 A2" 606 402 -205 1.509
CH3 Methyl radical 2 A2" 606 402 -205 1.509
CH3 Methyl radical 2 A2" 606 402 -205 1.509
CH3 Methyl radical 2 A2" 606 402 -205 1.509
ClNO Nitrosyl chloride 1 A' 1800 1351 -449 1.332
CH2OH Hydroxymethyl radical 8 A 482 709 227 0.679
CH2OH Hydroxymethyl radical 9 A 234 430 196 0.544
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 119 -145 2.217
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 85 -273 4.216
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 348 105 0.699
OH- hydroxide anion 1 Σ 3738 2682 -1057 1.394
OH Hydroxyl radical 1 Σ 3738 3213 -524 1.163
CCl carbon monochloride 1 Σ 877 721 -156 1.217
H2CCCCH2 Butatriene 10 B2g 544 194 -350 2.801
H2CCCCH2 Butatriene 16 B3g 330 218 -112 1.511
H2CCCCH2 Butatriene 18 B3u 215 175 -40 1.227
HCO Formyl radical 1 A' 2434 3024 590 0.805
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 843 -293 1.348
CH3CO Acetyl radical 3 A' 1875 2393 518 0.783
OH+ hydoxyl cation 1 Σ 3113 2685 -429 1.160
CH2CHO Vinyloxy radical 10 A" 703 1023 320 0.687
HF Hydrogen fluoride 1 Σ 4138 3572 -567 1.159
H2SO4 Sulfuric acid 15 B 288 231 -57 1.247
O2+ diatomic oxygen cation 1 Σg 1906 669 -1237 2.848
O2+ diatomic oxygen cation 1 Σg 1906 669 -1237 2.848
O2+ diatomic oxygen cation 1 Σg 1906 669 -1237 2.848
O2+ diatomic oxygen cation 1 Σg 1906 669 -1237 2.848
HNO3 Nitric acid 4 A' 1325 1075 -250 1.232
HNO3 Nitric acid 7 A' 579 467 -112 1.239
HNO3 Nitric acid 8 A" 762 621 -141 1.228
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.364
HClO4 perchloric acid 12 A" 191 114 -77 1.672
BF3+ boron trifluoride cation 3 E' 1662 2071 409 0.802
HNO2 Nitrous acid 2 A' 1700 1251 -448 1.358
HN3 hydrogen azide 4 A' 1151 882 -269 1.305
HN3 hydrogen azide 6 A" 607 483 -124 1.256
F2O Difluorine monoxide 2 A1 461 369 -92 1.249
SOCl2 thionyl chloride 5 A" 455 363 -92 1.254
SOCl2 thionyl chloride 6 A" 284 225 -59 1.263
N2 Nitrogen diatomic 1 Σg 2359 1758 -601 1.342
N2 Nitrogen diatomic 1 Σg 2359 1758 -601 1.342
N2 Nitrogen diatomic 1 Σg 2359 1758 -601 1.342
N2 Nitrogen diatomic 1 Σg 2359 1758 -601 1.342
FNO3 Fluorine nitrate 5 A' 633 516 -117 1.226
FNO3 Fluorine nitrate 6 A' 455 378 -77 1.204
FNO3 Fluorine nitrate 7 A' 303 251 -52 1.208
FNO3 Fluorine nitrate 8 A" 709 572 -137 1.240
FNO3 Fluorine nitrate 9 A" 152 113 -39 1.344
BrF5 bromine pentafluoride 6 B2 281 230 -51 1.224
AsH3+ Arsine cation 2 A1 452 678 226 0.667
BeF2 Beryllium fluoride 3 Πu 343 256 -86 1.337
FOOF Perfluoroperoxide 1 A 1210 875 -335 1.383
FOOF Perfluoroperoxide 4 A 202 134 -68 1.505
FOOF Perfluoroperoxide 5 B 614 886 272 0.693
FNO Nitrosyl fluoride 1 A' 1844 1209 -635 1.525
NF3 Nitrogen trifluoride 2 A1 647 523 -124 1.238
NF3 Nitrogen trifluoride 4 E 492 385 -107 1.277
FNO3 Fluorine nitrate 2 A' 1301 1048 -253 1.241
O3 Ozone 3 B2 1042 2964 1922 0.352
NO Nitric oxide 1 Σ 1904 4226 2321 0.451
NO+ nitric oxide cation 1 Σ 2377 1437 -940 1.654
O2 Oxygen diatomic 1 Σg 1580 917 -663 1.723
N2O Nitrous oxide 1 Σ 2224 1801 -423 1.235
N2O Nitrous oxide 2 Σ 1285 977 -308 1.315
N2O Nitrous oxide 3 Π 589 459 -130 1.282
NCl3 nitrogen trichloride 1 A1 538 440 -98 1.222
NS+ nitrogen sulfide cation 1 Σ 1415 1088 -327 1.301
PCl5 Phosphorus pentachloride 2 A1' 370 269 -101 1.377
PO2 Phosphorus dioxide 3 B2 1328 2428 1101 0.547
PS phosphorus sulfide 1 Σ 739 1305 566 0.567
N2O4 Dinitrogen tetroxide 1 Ag 1383 1130 -253 1.224
N2O4 Dinitrogen tetroxide 5 B1u 1261 992 -269 1.272
N2O4 Dinitrogen tetroxide 9 B2u 265 123 -142 2.150
N2O4 Dinitrogen tetroxide 12 B3u 425 346 -79 1.227
N2O3 Dinitrogen trioxide 2 A' 1652 1230 -422 1.343
N2O3 Dinitrogen trioxide 3 A' 1305 1031 -274 1.266
N2O3 Dinitrogen trioxide 5 A' 627 506 -121 1.240
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.937
N2O3 Dinitrogen trioxide 9 A" 63 188 125 0.336
Li2O dilithium oxide 3 Πu 112 75 -36 1.480
FO Oxygen monofluoride 1 Σ 1053 2123 1070 0.496
FO Oxygen monofluoride 1 Σ 1053 1753 700 0.601
FO Oxygen monofluoride 1 Σ 1053 2123 1070 0.496
FO Oxygen monofluoride 1 Σ 1053 1753 700 0.601
C3 carbon trimer 3 Πu 63 -132 -195 -0.480
CaOH Calcium monohydroxide 2 Σ 353 649 296 0.544
CaOH Calcium monohydroxide 3 Π 609 505 -104 1.205
NO2 Nitrogen dioxide 3 B2 1618 3071 1453 0.527
ClNO2 Nitryl chloride 1 A1 1267 990 -277 1.280
ClNO2 Nitryl chloride 3 A1 364 261 -103 1.393
ClNO2 Nitryl chloride 6 B2 408 331 -77 1.234
SF5Cl sulfur chloropentafluoride 11 E 397 256 -141 1.553
HNO Nitrosyl hydride 3 A' 1501 996 -505 1.507
DF Hydrofluoric acid-d 1 Σ 2998 2590 -409 1.158
PO Phosphorus monoxide 1 Σ 1233 9909 8676 0.124
PO Phosphorus monoxide 1 Σ 1233 9909 8676 0.124
PO+ phosphorus monoxide cation 1 Σ 1405 1153 -252 1.218
NH2- amino anion 1 A1 3122 2591 -531 1.205
NH2- amino anion 3 B2 3190 2646 -545 1.206
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 919 -604 1.658
FO2 Dioxygen monofluoride 1 A' 1487 5785 4298 0.257
FO2 Dioxygen monofluoride 2 A' 579 1131 552 0.512
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
SF5Cl sulfur chloropentafluoride 5 B1 625 472 -153 1.324
SF5Cl sulfur chloropentafluoride 7 B2 505 323 -182 1.561
ClOO chloroperoxy radical 1 A' 1443 3261 1818 0.443
ClOO chloroperoxy radical 2 A' 414 1041 627 0.398
ClOO chloroperoxy radical 3 A' 201 404 203 0.499
PN Phosphorus mononitride 1 Σ 1337 1048 -289 1.275
HOClO Chlorous acid 4 A 592 465 -126 1.272
GeH2 germylene 1 A1 1856 915 -941 2.027
GeH2 germylene 2 A1 916 1880 964 0.487
H2OH2O water dimer 6 A' 311 506 195 0.615
H2OH2O water dimer 7 A' 143 267 124 0.535
H2OH2O water dimer 8 A' 103 207 104 0.497
H2OH2O water dimer 10 A" 523 808 285 0.647
H2OH2O water dimer 11 A" 108 213 105 0.506
H2OH2O water dimer 12 A" 88 131 43 0.670
ClONO2 Chlorine nitrate 2 A' 1293 1017 -275 1.271
ClONO2 Chlorine nitrate 6 A' 434 353 -81 1.228
ClONO2 Chlorine nitrate 7 A' 273 217 -56 1.259
ClONO2 Chlorine nitrate 8 A" 711 571 -140 1.245
ClONO2 Chlorine nitrate 9 A" 124 103 -21 1.201
N2H2 trans-diazine 3 Ag 1529 1089 -440 1.404
SCN thiocyanato radical 1 Σ 1942 2605 663 0.746
H3O+ hydronium 2 A1 954 340 -614 2.806
H2POH Phosphinous acid 9 A" 375 218 -157 1.720
AsN Arsenic mononitride 1 Σ 1069 706 -363 1.514
Mg2 Magnesium diatomic 1 Σg 51 21 -30 2.424
Mg2 Magnesium diatomic 1 Σg 51 21 -30 2.424
Mg2 Magnesium diatomic 1 Σg 51 21 -30 2.424
Mg2 Magnesium diatomic 1 Σg 51 21 -30 2.424
ZnCH3 Zinc monomethyl 6 E 315 608 293 0.518
NNS Nitrogen sulfide 1 Σ 2048 1404 -644 1.459
BrONO Bromine nitrite 1 A' 1723 1215 -508 1.418
BrONO Bromine nitrite 6 A" 150 123 -27 1.220
ONONO Nitrosyl nitrite 1 A1 1740 1157 -583 1.504
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.280
ONONO Nitrosyl nitrite 7 B2 1697 1114 -583 1.524
ONONO Nitrosyl nitrite 8 B2 705 566 -139 1.246