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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 CCD/cc-pVDZ
Calculated values were scaled by 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
HCN+ hydrogen cyanide cation 1 Σ 3050 3519 469 0.867
HCN+ hydrogen cyanide cation 2 Σ 1800 2717 917 0.662
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.422
C3F8 perfluoropropane 13 A2 276 217 -59 1.272
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.236
C5H8 Cyclopentene 18 A' 254 172 -82 1.479
C4H6O2 2,3-Butanedione 21 Bg 240 126 -114 1.910
CH2NN diazomethane 6 B1 406 290 -116 1.402
NH2CN cyanamide 5 A' 408 730 322 0.559
COBr2 Carbonic dibromide 4 B1 757 506 -251 1.497
COBr2 Carbonic dibromide 6 B2 512 345 -167 1.484
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.266
CH2D2 methane-d2 6 B1 3013 2265 -748 1.330
CH2D2 methane-d2 8 B2 2234 3058 824 0.731
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.466
C2H5 Ethyl radical 9 A' 528 428 -100 1.234
CN Cyano radical 1 Σ 2069 2529 460 0.818
C2H Ethynyl radical 3 Π 372 728 356 0.511
CH2OH Hydroxymethyl radical 9 A 234 427 193 0.548
CH3 Methyl radical 2 A2" 606 382 -225 1.588
CH3 Methyl radical 2 A2" 606 382 -225 1.588
CH3 Methyl radical 2 A2" 606 382 -225 1.588
CH3 Methyl radical 2 A2" 606 382 -225 1.588
OH- hydroxide anion 1 Σ 3738 3326 -412 1.124
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.275
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.231
FOOF Perfluoroperoxide 1 A 1210 952 -258 1.271
AsH3+ Arsine cation 2 A1 452 677 225 0.668
BrF5 bromine pentafluoride 6 B2 281 232 -49 1.213
C3 carbon trimer 3 Πu 63 130 66 0.489
C3 carbon trimer 3 Πu 63 128 65 0.496
C3 carbon trimer 3 Πu 63 130 66 0.489
C3 carbon trimer 3 Πu 63 128 65 0.496
NO Nitric oxide 1 Σ 1904 2917 1013 0.653
N2O3 Dinitrogen trioxide 9 A" 63 146 83 0.432
O3 Ozone 3 B2 1042 1650 608 0.632
MgOH magnesium hydroxide 3 Π 188 129 -59 1.459
SiH- silicon monohydride anion 1 Σ 2175 1742 -433 1.248
SiH- silicon monohydride anion 1 Σ 2175 1742 -433 1.248
SiH- silicon monohydride anion 1 Σ 2175 1742 -433 1.248
SiH- silicon monohydride anion 1 Σ 2175 1742 -433 1.248
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.367
SF5Cl sulfur chloropentafluoride 7 B2 505 321 -184 1.572
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.568
PO Phosphorus monoxide 1 Σ 1233 5154 3921 0.239
PO Phosphorus monoxide 1 Σ 1233 5154 3921 0.239
ClOO chloroperoxy radical 2 A' 414 1031 617 0.401
ClOO chloroperoxy radical 3 A' 201 485 284 0.415
PN+ phosphorus nitride cation 1 Σ 1200 1966 766 0.610
Cl3- trichloride anion 2 Σu 327 242 -85 1.349
H2OH2O water dimer 8 A' 103 147 44 0.700
H2OH2O water dimer 8 A' 103 147 44 0.700
H2OH2O water dimer 11 A" 108 160 52 0.676
H2OH2O water dimer 11 A" 108 160 52 0.676
H2POH Phosphinous acid 9 A" 375 233 -142 1.611
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.597
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.594
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.597
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.594