return to home page

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/3-21G*
Calculated values were scaled by 0.962.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 542 -115 1.213
CH3CONH2 Acetamide 20 A 259 400 141 0.647
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.692
C2H6O2S Dimethyl sulfone 20 B1 262 215 -47 1.220
CH3OH Methyl alcohol 12 A" 200 370 170 0.540
CH3OH Methyl alcohol 12 A" 200 373 173 0.536
CH3OH Methyl alcohol 12 A" 200 370 170 0.540
CH3OH Methyl alcohol 12 A" 200 373 173 0.536
C2H6O2S Dimethyl sulfone 13 A2 326 266 -60 1.228
CHONH2 formamide 12 A" 289 479 190 0.603
HNCO Isocyanic acid 4 A' 777 574 -203 1.354
HNCO Isocyanic acid 5 A' 577 480 -98 1.204
CCl2O Phosgene 5 B2 849 700 -149 1.213
CBr2F2 Methane, dibromodifluoro- 3 A1 140 317 177 0.441
C3F8 perfluoropropane 13 A2 276 202 -74 1.368
CH3COOCH3 methyl acetate 26 A" 136 68 -68 2.009
CH3COOCH3 methyl acetate 27 A" 110 60 -50 1.846
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 518 -114 1.220
C3H6O 2-Propen-1-ol 22 A 377 301 -77 1.255
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.867
C2H2O2 Ethanedial 7 Au 127 198 71 0.642
CH3OCHO methyl formate 18 A" 130 58 -72 2.239
C4H9N Pyrrolidine 36 A" 65 34 -31 1.908
C4H8O2 1,4-Dioxane 19 Au 288 218 -70 1.320
C5H8 Cyclopentene 18 A' 254 115 -139 2.207
C4H8 cyclobutane 6 A1 199 155 -44 1.283
CH2N4 1H-Tetrazole 11 A' 925 735 -190 1.259
C2H4O3 trioxolane124 21 B 193 158 -35 1.220
C2H2N4 sym-tetrazine 13 B2u 883 699 -184 1.264
N2H4 Hydrazine 6 A 780 619 -161 1.259
C4H6O2 2,3-Butanedione 16 Au 48 17 -31 2.863
C4H6O2 2,3-Butanedione 21 Bg 240 48 -192 4.955
C2N2 Cyanogen 4 Πg 503 760 257 0.662
C5H12 Propane, 2,2-dimethyl- 12 T1 203 315 112 0.645
Cl2CS Thiophosgene 5 B2 816 675 -141 1.210
C3H6O Oxetane 7 A1 1018 826 -192 1.232
C3H6O Oxetane 23 B2 1228 934 -294 1.315
C3O2 Carbon suboxide 7 Πu 61 147 86 0.415
C2H3NO3 Oxamic acid 3 A' 2600 3343 743 0.778
HCNO fulminic acid 5 Π 224 525 301 0.427
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 17 A" 815 657 -158 1.240
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.422
C6H10 1,5-Hexadiene 14 Ag 351 263 -88 1.334
C6H10 1,5-Hexadiene 29 Bg 264 170 -94 1.555
C5H8 1,4-Pentadiene 16 A 137 301 164 0.455
C5H8 1,4-Pentadiene 17 A 102 81 -21 1.259
COBr2 Carbonic dibromide 4 B1 757 516 -241 1.466
COBr2 Carbonic dibromide 6 B2 512 330 -182 1.552
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.206
CH2D2 methane-d2 6 B1 3013 2241 -772 1.344
CH2D2 methane-d2 8 B2 2234 3029 795 0.737
LiOH lithium hydroxide 3 Π 257 408 151 0.629
CuO Copper Monoxide 1 Σ 640 923 283 0.694
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 687 215 0.687
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.655
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.654
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.655
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.654
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.319
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.319
CCl2 dichloromethylene 3 B2 758 576 -181 1.315
CH3OO methylperoxy radical 12 A" 170 129 -41 1.318
CH3 Methyl radical 2 A2" 606 474 -132 1.278
CH3 Methyl radical 2 A2" 606 474 -132 1.278
CH3 Methyl radical 2 A2" 606 474 -132 1.278
CH3 Methyl radical 2 A2" 606 474 -132 1.278
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.563
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 350 107 0.694
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.316
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 147 -117 1.792
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.655
OH- hydroxide anion 1 Σ 3738 2588 -1150 1.445
NF2 Difluoroamino radical 2 A1 573 453 -120 1.266
CCl carbon monochloride 1 Σ 877 721 -156 1.217
OH+ hydoxyl cation 1 Σ 3113 2565 -549 1.214
OH Hydroxyl radical 1 Σ 3738 3128 -609 1.195
HClO4 perchloric acid 12 A" 191 85 -106 2.236
C2Cl2 dichloroacetylene 4 Πg 333 488 155 0.683
HF Hydrogen fluoride 1 Σ 4138 3490 -648 1.186
NH3 Ammonia 2 A1 950 735 -215 1.293
C2Cl2+ dichloroacetylene cation 4 Πg 318 508 190 0.625
C2Cl2+ dichloroacetylene cation 5 Πu 233 191 -42 1.220
SOCl2 thionyl chloride 6 A" 284 234 -50 1.212
BF3+ boron trifluoride cation 3 E' 1662 927 -735 1.793
BF3+ boron trifluoride cation 4 E' 411 110 -301 3.726
O2+ diatomic oxygen cation 1 Σg 1906 1408 -498 1.354
O2+ diatomic oxygen cation 1 Σg 1906 1408 -498 1.354
O2+ diatomic oxygen cation 1 Σg 1906 1408 -498 1.354
O2+ diatomic oxygen cation 1 Σg 1906 1408 -498 1.354
H2SO4 Sulfuric acid 8 A 224 154 -70 1.450
H2SO4 Sulfuric acid 15 B 288 217 -70 1.324
HNO3 Nitric acid 4 A' 1325 1101 -224 1.204
HNO3 Nitric acid 7 A' 579 473 -106 1.224
SOCl2 thionyl chloride 5 A" 455 373 -82 1.221
F2O Difluorine monoxide 2 A1 461 382 -79 1.208
FOOF Perfluoroperoxide 1 A 1210 935 -275 1.294
FOOF Perfluoroperoxide 4 A 202 162 -40 1.248
BrF5 bromine pentafluoride 6 B2 281 200 -81 1.407
FOOF Perfluoroperoxide 5 B 614 908 294 0.676
NF3 Nitrogen trifluoride 2 A1 647 520 -127 1.244
NF3 Nitrogen trifluoride 4 E 492 384 -108 1.282
AsF5 Arsenic pentafluoride 7 E' 123 101 -22 1.218
AsH3+ Arsine cation 2 A1 452 704 252 0.642
FNO Nitrosyl fluoride 1 A' 1844 1486 -358 1.241
FNO3 Fluorine nitrate 1 A' 1759 1450 -309 1.213
ClF3 Chlorine trifluoride 3 A1 328 263 -65 1.245
ClF3 Chlorine trifluoride 6 B2 442 342 -100 1.292
SO2Cl2 Sulfuryl chloride 7 B1 388 319 -69 1.218
NO Nitric oxide 1 Σ 1904 1584 -320 1.202
BeF2 Beryllium fluoride 3 Πu 343 259 -83 1.321
S8 Octasulfur 10 E3 437 359 -78 1.216
N2O4 Dinitrogen tetroxide 8 B2u 1757 1450 -307 1.212
N2O4 Dinitrogen tetroxide 9 B2u 265 180 -85 1.472
N2O4 Dinitrogen tetroxide 10 B3g 1718 1429 -289 1.203
NCl3 nitrogen trichloride 3 E 642 533 -109 1.204
PCl5 Phosphorus pentachloride 2 A1' 370 248 -122 1.494
PCl5 Phosphorus pentachloride 3 A2" 465 380 -85 1.223
O3 Ozone 2 A1 705 550 -155 1.281
OClO Chlorine dioxide 1 A1 946 774 -172 1.222
NO2 Nitrogen dioxide 1 A1 1318 1088 -230 1.211
NO2 Nitrogen dioxide 3 B2 1618 1277 -341 1.267
S8 Octasulfur 3 B1 411 324 -87 1.267
N2O4 Dinitrogen tetroxide 5 B1u 1261 1045 -216 1.206
S2Cl2 Disulfur dichloride 2 A 466 381 -85 1.224
S2Cl2 Disulfur dichloride 5 B 461 368 -93 1.253
N2O3 Dinitrogen trioxide 9 A" 63 150 87 0.420
SCl2 Sulfur dichloride 3 B2 535 441 -94 1.214
SCl2 Sulfur dichloride 3 B2 535 441 -94 1.214
SCl2 Sulfur dichloride 3 B2 535 441 -94 1.214
SCl2 Sulfur dichloride 3 B2 535 441 -94 1.214
NaK Sodium Potassium 1 Σ 124 92 -32 1.351
Li2O dilithium oxide 3 Πu 112 71 -41 1.570
C3 carbon trimer 3 Πu 63 157 93 0.405
N2O3 Dinitrogen trioxide 1 A' 1832 1516 -316 1.208
CaOH Calcium monohydroxide 2 Σ 353 630 277 0.560
CaOH Calcium monohydroxide 3 Π 609 461 -148 1.322
ClNO2 Nitryl chloride 5 B2 1684 1396 -288 1.206
DO Hydroxyl-d 1 Σ 2720 2277 -443 1.194
NCl nitrogen monochloride 1 Σ 828 678 -150 1.221
ND3 Ammonia-d3 2 A1 748 561 -187 1.333
NH Imidogen 1 Σ 3283 2800 -483 1.172
SiH- silicon monohydride anion 1 Σ 2175 1778 -397 1.224
SiH- silicon monohydride anion 1 Σ 2175 1778 -397 1.224
SiH- silicon monohydride anion 1 Σ 2175 1778 -397 1.224
SiH- silicon monohydride anion 1 Σ 2175 1778 -397 1.224
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1230 -293 1.238
SF5Cl sulfur chloropentafluoride 5 B1 625 446 -179 1.400
SF5Cl sulfur chloropentafluoride 7 B2 505 298 -207 1.697
ClONO2 Chlorine nitrate 1 A' 1737 1424 -313 1.220
ClONO2 Chlorine nitrate 7 A' 273 218 -56 1.256
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.714
NH2- amino anion 1 A1 3122 2528 -594 1.235
NH2- amino anion 3 B2 3190 2556 -634 1.248
DF Hydrofluoric acid-d 1 Σ 2998 2530 -468 1.185
FO2 Dioxygen monofluoride 1 A' 1487 1084 -403 1.372
H3O+ hydronium 2 A1 954 460 -494 2.073
ClS2 Sulfur chloride 2 A' 450 352 -98 1.278
H2OH2O water dimer 3 A' 3601 3136 -465 1.148
H2OH2O water dimer 6 A' 311 535 224 0.581
H2OH2O water dimer 7 A' 143 286 143 0.501
H2OH2O water dimer 8 A' 103 202 99 0.509
H2OH2O water dimer 10 A" 523 855 332 0.612
H2OH2O water dimer 11 A" 108 224 116 0.483
Na2 Sodium diatomic 1 Σg 159 267 108 0.596
ClOO chloroperoxy radical 1 A' 1443 1084 -359 1.331
Mg2 Magnesium diatomic 1 Σg 51 87 35 0.590
Mg2 Magnesium diatomic 1 Σg 51 87 35 0.590
Mg2 Magnesium diatomic 1 Σg 51 87 35 0.590
Mg2 Magnesium diatomic 1 Σg 51 87 35 0.590
ZnCH3 Zinc monomethyl 6 E 315 634 319 0.497
H2POH Phosphinous acid 9 A" 375 211 -164 1.780
ONONO Nitrosyl nitrite 6 B1 140 111 -29 1.258
ONONO Nitrosyl nitrite 7 B2 1697 1405 -292 1.208
ONONO Nitrosyl nitrite 9 B2 380 586 206 0.649