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

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 347 147 0.576
CHONH2 formamide 12 A" 289 420 132 0.687
CH3COOCH3 methyl acetate 26 A" 136 111 -25 1.230
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
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 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
C2H3NO3 Oxamic acid 3 A' 2600 3418 818 0.761
Zn(CH3)2 dimethyl zinc 11 E' 134 -80 -214 -1.668
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
CH2D2 methane-d2 6 B1 3013 2173 -840 1.387
CH2D2 methane-d2 8 B2 2234 2937 703 0.761
COBr2 Carbonic dibromide 4 B1 757 513 -244 1.477
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.491
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
CCl2 dichloromethylene 3 B2 758 621 -137 1.220
H2CCCCH2 Butatriene 10 B2g 544 341 -203 1.594
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
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.279
HClO4 perchloric acid 12 A" 191 103 -88 1.845
HF Hydrogen fluoride 1 Σ 4138 3486 -653 1.187
FOOF Perfluoroperoxide 4 A 202 131 -71 1.544
FOOF Perfluoroperoxide 5 B 614 976 362 0.629
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
HN3 hydrogen azide 4 A' 1151 927 -223 1.241
HN3 hydrogen azide 6 A" 607 496 -111 1.223
FOOF Perfluoroperoxide 1 A 1210 976 -234 1.240
AsH3+ Arsine cation 2 A1 452 650 198 0.695
BeF2 Beryllium fluoride 3 Πu 343 258 -85 1.328
C3 carbon trimer 3 Πu 63 -103 -166 -0.617
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
NO Nitric oxide 1 Σ 1904 3325 1421 0.573
NH2- amino anion 1 A1 3122 2474 -648 1.262
NH2- amino anion 3 B2 3190 2509 -681 1.271
HOClO Chlorous acid 3 A 978 777 -201 1.259
H3O+ hydronium 2 A1 954 311 -643 3.068
ZnH2 Zinc hydride 2 Σu 1889 1445 -445 1.308
ZnH2 Zinc hydride 3 Πu 633 102 -530 6.191
DF Hydrofluoric acid-d 1 Σ 2998 2527 -471 1.186
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
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
H2OH2O water dimer 12 A" 88 133 45 0.663
Na2 Sodium diatomic 1 Σg 159 118 -42 1.354
H2POH Phosphinous acid 9 A" 375 220 -155 1.702
NCO isocyanato radical 1 Σ 1921 1498 -423 1.283
Mg2 Magnesium diatomic 1 Σg 51 25 -26 2.046
BrONO Bromine nitrite 6 A" 150 124 -26 1.211
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
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528