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 CID/3-21G*
Calculated values were scaled by 0.9305.

Species Name mode Symmetry Experiment Theory difference ratio
CHONH2 formamide 12 A" 289 420 132 0.687
CH3COOCH3 methyl acetate 26 A" 136 111 -25 1.230
CH3OH Methyl alcohol 12 A" 200 347 147 0.576
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
CO2 Carbon dioxide 3 Πu 667 549 -118 1.215
C2H2N4 sym-tetrazine 13 B2u 883 557 -326 1.584
Zn(CH3)2 dimethyl zinc 11 E' 134 -80 -214 -1.668
C4H6O2 2,3-Butanedione 16 Au 48 73 25 0.656
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.380
C2H3NO3 Oxamic acid 3 A' 2600 3418 818 0.761
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.250
C2H3NO3 Oxamic acid 16 A" 984 819 -165 1.202
C2H3NO3 Oxamic acid 17 A" 815 634 -181 1.285
C2H3NO3 Oxamic acid 18 A" 745 595 -150 1.252
C2H3NO3 Oxamic acid 21 A" 162 104 -58 1.553
HCNO fulminic acid 3 Σ 1254 947 -307 1.325
HCNO fulminic acid 5 Π 224 488 264 0.459
C5H8 1,4-Pentadiene 16 A 137 296 159 0.462
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.278
COBr2 Carbonic dibromide 4 B1 757 513 -244 1.477
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.491
CH2D2 methane-d2 6 B1 3013 2173 -840 1.387
CH2D2 methane-d2 8 B2 2234 2937 703 0.761
CCl2 dichloromethylene 3 B2 758 621 -137 1.220
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.330
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.330
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 109 -62 1.563
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.552
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 109 -62 1.563
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.552
CH3 Methyl radical 2 A2" 606 415 -192 1.463
OH- hydroxide anion 1 Σ 3738 2508 -1231 1.491
OH Hydroxyl radical 1 Σ 3738 3073 -665 1.216
OH+ hydoxyl cation 1 Σ 3113 2616 -497 1.190
H2CCCCH2 Butatriene 10 B2g 544 341 -203 1.594
HF Hydrogen fluoride 1 Σ 4138 3486 -653 1.187
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.279
O2 Oxygen diatomic 1 Σg 1580 1307 -273 1.209
O2+ diatomic oxygen cation 1 Σg 1906 1355 -551 1.406
O2+ diatomic oxygen cation 1 Σg 1906 1355 -551 1.406
O2+ diatomic oxygen cation 1 Σg 1906 1355 -551 1.406
O2+ diatomic oxygen cation 1 Σg 1906 1355 -551 1.406
HClO4 perchloric acid 12 A" 191 103 -88 1.845
FOOF Perfluoroperoxide 1 A 1210 976 -234 1.240
FOOF Perfluoroperoxide 4 A 202 131 -71 1.544
FOOF Perfluoroperoxide 5 B 614 976 362 0.629
AsH3+ Arsine cation 2 A1 452 650 198 0.695
HN3 hydrogen azide 4 A' 1151 927 -223 1.241
HN3 hydrogen azide 6 A" 607 496 -111 1.223
NO Nitric oxide 1 Σ 1904 3325 1421 0.573
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
SF5Cl sulfur chloropentafluoride 5 B1 625 484 -141 1.290
SF5Cl sulfur chloropentafluoride 7 B2 505 337 -168 1.500
SF5Cl sulfur chloropentafluoride 11 E 397 266 -131 1.495
C3 carbon trimer 3 Πu 63 -103 -166 -0.617
DF Hydrofluoric acid-d 1 Σ 2998 2527 -471 1.186
BeF2 Beryllium fluoride 3 Πu 343 258 -85 1.328
HOClO Chlorous acid 3 A 978 777 -201 1.259
ZnH2 Zinc hydride 2 Σu 1889 1445 -445 1.308
ZnH2 Zinc hydride 3 Πu 633 102 -530 6.191
NH2- amino anion 1 A1 3122 2474 -648 1.262
NH2- amino anion 3 B2 3190 2509 -681 1.271
ClONO2 Chlorine nitrate 1 A' 1737 1436 -301 1.210
ClONO2 Chlorine nitrate 9 A" 124 100 -24 1.243
Cl3- trichloride anion 2 Σu 327 225 -102 1.452
H3O+ hydronium 2 A1 954 311 -643 3.068
H2OH2O water dimer 12 A" 88 133 45 0.663
NCO isocyanato radical 1 Σ 1921 1498 -423 1.283
GeH2 germylene 1 A1 1856 875 -981 2.121
GeH2 germylene 2 A1 916 1794 878 0.511
H2OH2O water dimer 6 A' 311 477 166 0.652
H2OH2O water dimer 7 A' 143 249 106 0.575
H2OH2O water dimer 8 A' 103 200 97 0.515
H2OH2O water dimer 10 A" 523 770 247 0.679
H2OH2O water dimer 11 A" 108 204 96 0.529
Mg2 Magnesium diatomic 1 Σg 51 25 -26 2.046
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
Na2 Sodium diatomic 1 Σg 159 118 -42 1.354
BrONO Bromine nitrite 6 A" 150 124 -26 1.211
H2POH Phosphinous acid 9 A" 375 220 -155 1.702
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.252
ONONO Nitrosyl nitrite 7 B2 1697 1402 -295 1.211
ONONO Nitrosyl nitrite 9 B2 380 620 240 0.613