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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 MP2FC/cc-pVTZ
Calculated values were scaled by 0.9495.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 73 -20 1.271
CH3COOCH3 methyl acetate 27 A" 110 42 -68 2.621
C6H4O2 parabenzoquinone 30 B3u 109 85 -23 1.273
C3H6O 2-Propen-1-ol 21 A 554 423 -131 1.309
C3H2N2 Malononitrile 6 A1 167 134 -33 1.249
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 157 -36 1.232
C5H8 Cyclopentene 18 A' 254 172 -82 1.478
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.696
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
CO+ carbon monoxide cation 1 Σ 2214 2729 515 0.811
C3H6O2 1,3-Dioxolane 6 A 1361 2857 1496 0.476
C3H6O2 1,3-Dioxolane 13 A 658 1225 567 0.537
NaOH sodium hydroxide 3 Π 300 212 -88 1.415
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 123 -48 1.391
C2H Ethynyl radical 3 Π 372 779 407 0.477
AsH3+ Arsine cation 2 A1 452 679 227 0.665
NO2 Nitrogen dioxide 3 B2 1618 4009 2391 0.404
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.372
PS phosphorus sulfide 1 Σ 739 1542 803 0.479
FO2 Dioxygen monofluoride 1 A' 1487 2676 1189 0.556
ClOO chloroperoxy radical 3 A' 201 475 274 0.424
CN Cyano radical 1 Σ 2069 2749 681 0.752
C2H Ethynyl radical 2 Σ 1841 2392 551 0.769
CH2CHO Vinyloxy radical 10 A" 703 1028 325 0.684
CH2CHO Vinyloxy radical 12 A" 404 335 -69 1.205
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.350
O2+ diatomic oxygen cation 1 Σg 1906 1416 -490 1.346
C3 carbon trimer 3 Πu 63 164 100 0.388
FO2 Dioxygen monofluoride 3 A' 376 650 274 0.579
ClOO chloroperoxy radical 2 A' 414 1048 634 0.395
NCO isocyanato radical 1 Σ 1921 2350 429 0.818
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.282
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.241
HCN+ hydrogen cyanide cation 2 Σ 1800 2717 917 0.663
CH3COCl Acetyl Chloride 15 A" 166 138 -28 1.203
C4H8O Furan, tetrahydro- 33 B 137 55 -82 2.500
CH2NN diazomethane 6 B1 406 109 -297 3.722
NH2CN cyanamide 5 A' 408 635 227 0.642
C2H3NO3 Oxamic acid 16 A" 984 793 -191 1.241
C2H3NO3 Oxamic acid 18 A" 745 604 -141 1.234
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.286
PCl5 Phosphorus pentachloride 2 A1' 370 283 -87 1.308
NO Nitric oxide 1 Σ 1904 3174 1270 0.600
AlO Aluminum monoxide 1 Σ 979 696 -284 1.408
FO2 Dioxygen monofluoride 2 A' 579 1243 664 0.466
SCN thiocyanato radical 1 Σ 1942 2399 457 0.810
CH3OH Methyl alcohol 12 A" 200 294 94 0.681
CH3NH2 methyl amine 14 A" 1195 933 -262 1.281
HCN+ hydrogen cyanide cation 1 Σ 3050 3571 521 0.854
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.754
C4H6O2 2,3-Butanedione 9 Ag 614 503 -111 1.221
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.090
C2H3NO3 Oxamic acid 3 A' 2600 3444 844 0.755
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.273
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.269
C5H8 1,4-Pentadiene 17 A 102 83 -19 1.227
C3H6O2 1,3-Dioxolane 4 A 1509 2937 1428 0.514
C3H7N Cyclopropylamine 12 A' 989 821 -168 1.205
CH3 Methyl radical 2 A2" 606 457 -149 1.326
O3 Ozone 3 B2 1042 2128 1086 0.490
N2O3 Dinitrogen trioxide 9 A" 63 160 97 0.394
SiH- silicon monohydride anion 1 Σ 2175 1786 -389 1.217
SO+ sulfur monoxide cation 1 Σ 1360 3502 2142 0.388
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.211
C5H8 1,4-Pentadiene 31 B 721 588 -133 1.227
C5H8 1,4-Pentadiene 33 B 331 98 -233 3.392
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.235
C3H6O2 1,3-Dioxolane 5 A 1480 2904 1424 0.510
C4N2 2-Butynedinitrile 3 Σg 692 571 -121 1.212