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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=FULL/cc-pVTZ
Calculated values were scaled by 0.9494.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 297 97 0.673
CH3CONH2 Acetamide 20 A 259 117 -142 2.208
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CH3COCH3 Acetone 12 A2 77 38 -39 2.015
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 311 97 0.687
HCN+ hydrogen cyanide cation 2 Σ 1800 2703 903 0.666
HCN+ hydrogen cyanide cation 1 Σ 3050 3515 466 0.868
CHONH2 formamide 12 A" 289 158 -130 1.822
CH3COCH2CH3 2-Butanone 33 A" 87 16 -71 5.444
C3F8 perfluoropropane 13 A2 276 220 -56 1.257
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.673
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.672
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.673
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.672
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.224
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.756
C3H2N2 Malononitrile 6 A1 167 136 -31 1.225
C3H2N2 Malononitrile 6 A1 167 136 -31 1.224
C3H2N2 Malononitrile 6 A1 167 136 -31 1.225
C3H2N2 Malononitrile 6 A1 167 136 -31 1.224
C4H8O Furan, tetrahydro- 33 B 137 65 -72 2.097
C4H8O Furan, tetrahydro- 33 B 137 65 -72 2.097
C4H9N Pyrrolidine 36 A" 65 49 -16 1.333
C5H8 Cyclopentene 18 A' 254 180 -74 1.414
CH2NN diazomethane 6 B1 406 227 -179 1.786
CH2NN diazomethane 6 B1 406 234 -172 1.739
CH2NN diazomethane 6 B1 406 227 -179 1.786
CH2NN diazomethane 6 B1 406 234 -172 1.739
NH2CN cyanamide 5 A' 408 610 202 0.669
C4H6O2 2,3-Butanedione 9 Ag 614 509 -105 1.206
C4H6O2 2,3-Butanedione 13 Au 1111 919 -192 1.209
C4H6O2 2,3-Butanedione 21 Bg 240 133 -107 1.805
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.420
HCNO fulminic acid 5 Π 224 -337 -561 -0.665
C2H3NO3 Oxamic acid 18 A" 745 613 -132 1.215
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.250
C2H3NO3 Oxamic acid 16 A" 984 812 -172 1.212
C2H3NO3 Oxamic acid 15 A' 328 261 -67 1.257
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C3H6O Oxetane 12 A2 986 805 -181 1.225
C3H6O Oxetane 18 B1 90 -66 -156 -1.360
C3H6O Oxetane 23 B2 1228 1016 -212 1.208
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.222
CO+ carbon monoxide cation 1 Σ 2214 2731 517 0.811
CO+ carbon monoxide cation 1 Σ 2214 2731 517 0.811
CO+ carbon monoxide cation 1 Σ 2214 2731 517 0.811
CO+ carbon monoxide cation 1 Σ 2214 2731 517 0.811
CH2D2 methane-d2 6 B1 3013 2260 -753 1.333
CH2D2 methane-d2 8 B2 2234 3052 818 0.732
C3H7N Cyclopropylamine 12 A' 989 821 -168 1.205
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1679 -1291 1.769
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1413 -1516 2.073
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1371 -354 1.258
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1182 -276 1.233
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1152 -289 1.251
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1008 -378 1.374
C5H8O Methyl cyclopropyl ketone 10 A' 1352 934 -418 1.447
C5H8O Methyl cyclopropyl ketone 11 A' 1201 899 -302 1.336
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.608
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.066
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3041 2013 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1399 534 0.618
C5H8O Methyl cyclopropyl ketone 33 A" 601 999 398 0.601
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.678
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.678
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.222
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.213
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.222
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.213
CN Cyano radical 1 Σ 2069 2761 692 0.749
CN Cyano radical 1 Σ 2069 2761 692 0.749
CN Cyano radical 1 Σ 2069 2761 692 0.749
CN Cyano radical 1 Σ 2069 2761 692 0.749
CH3 Methyl radical 2 A2" 606 476 -131 1.274
CH3OO methylperoxy radical 12 A" 170 122 -48 1.392
C2H Ethynyl radical 2 Σ 1841 2406 566 0.765
C2H Ethynyl radical 3 Π 372 779 408 0.477
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.313
C2Cl2+ dichloroacetylene cation 5 Πu 233 185 -48 1.257
D2O Deuterium oxide 1 A1 2671 3677 1006 0.726
D2O Deuterium oxide 3 B2 2788 3791 1003 0.735
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
AsH3+ Arsine cation 2 A1 452 685 233 0.659
BrF5 bromine pentafluoride 6 B2 281 234 -47 1.203
O3 Ozone 3 B2 1042 2102 1060 0.496
NO Nitric oxide 1 Σ 1904 3065 1160 0.621
N2O3 Dinitrogen trioxide 9 A" 63 161 98 0.390
N2O3 Dinitrogen trioxide 9 A" 63 161 98 0.391
N2O3 Dinitrogen trioxide 9 A" 63 161 98 0.390
N2O3 Dinitrogen trioxide 9 A" 63 161 98 0.391
FO Oxygen monofluoride 1 Σ 1053 2583 1530 0.408
NO2 Nitrogen dioxide 3 B2 1618 12565 10947 0.129
SF5Cl sulfur chloropentafluoride 5 B1 625 478 -147 1.308
SF5Cl sulfur chloropentafluoride 7 B2 505 323 -182 1.563
SF5Cl sulfur chloropentafluoride 11 E 397 258 -139 1.540
SO+ sulfur monoxide cation 1 Σ 1360 3544 2184 0.384
SiH- silicon monohydride anion 1 Σ 2175 1794 -381 1.212
SiH- silicon monohydride anion 1 Σ 2175 1795 -380 1.212
SiH- silicon monohydride anion 1 Σ 2175 1794 -381 1.212
SiH- silicon monohydride anion 1 Σ 2175 1795 -380 1.212
C3 carbon trimer 3 Πu 63 179 116 0.354
C3 carbon trimer 3 Πu 63 179 116 0.354
C3 carbon trimer 3 Πu 63 179 116 0.354
C3 carbon trimer 3 Πu 63 179 116 0.354
PN+ phosphorus nitride cation 1 Σ 1200 1604 404 0.748
SCN thiocyanato radical 1 Σ 1942 2396 453 0.811
NCO isocyanato radical 1 Σ 1921 2349 428 0.818
NCO isocyanato radical 1 Σ 1921 2349 428 0.818
NCO isocyanato radical 1 Σ 1921 2349 428 0.818
NCO isocyanato radical 1 Σ 1921 2349 428 0.818
AsN Arsenic mononitride 1 Σ 1069 882 -187 1.212
ONONO Nitrosyl nitrite 9 B2 380 223 -157 1.708
H2POH Phosphinous acid 9 A" 375 258 -118 1.457