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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/aug-cc-pVDZ
Calculated values were scaled by 0.9692.

Species Name mode Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 401 -211 1.525
CH3OH Methyl alcohol 12 A" 200 306 106 0.654
C3F8 perfluoropropane 13 A2 276 215 -61 1.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
C4H6O2 2,3-Butanedione 9 Ag 614 508 -106 1.208
CO+ carbon monoxide cation 1 Σ 2214 2762 548 0.802
C4H6O2 2,3-Butanedione 13 Au 1111 920 -191 1.207
C4H6O2 2,3-Butanedione 21 Bg 240 127 -113 1.887
LiOH lithium hydroxide 3 Π 257 374 117 0.686
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.518
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.503
CH2D2 methane-d2 6 B1 3013 2305 -708 1.307
CH2D2 methane-d2 8 B2 2234 3113 879 0.718
CN Cyano radical 1 Σ 2069 2755 687 0.751
C2H Ethynyl radical 2 Σ 1841 2376 535 0.775
C2H Ethynyl radical 3 Π 372 734 362 0.506
CH3 Methyl radical 2 A2" 606 482 -124 1.257
CH3 Methyl radical 2 A2" 606 482 -124 1.257
C2Cl2 dichloroacetylene 4 Πg 333 151 -182 2.206
CH3 Methyl radical 2 A2" 606 482 -124 1.257
CH3 Methyl radical 2 A2" 606 482 -124 1.257
SO2F2 Sulfuryl fluoride 5 A2 388 321 -67 1.209
F2SO Thionyl Fluoride 4 A' 378 311 -67 1.215
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.349
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.349
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.349
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.349
O3 Ozone 3 B2 1042 2206 1164 0.472
NO Nitric oxide 1 Σ 1904 3534 1630 0.539
HClO4 perchloric acid 12 A" 191 157 -34 1.214
FO Oxygen monofluoride 1 Σ 1053 2271 1218 0.464
FO Oxygen monofluoride 1 Σ 1053 2271 1218 0.464
FO Oxygen monofluoride 1 Σ 1053 2271 1218 0.464
FO Oxygen monofluoride 1 Σ 1053 2271 1218 0.464
C3 carbon trimer 3 Πu 63 -70 -133 -0.912
FOOF Perfluoroperoxide 1 A 1210 1732 522 0.699
FOOF Perfluoroperoxide 3 A 360 260 -100 1.385
FOOF Perfluoroperoxide 4 A 202 140 -62 1.442
Li2O dilithium oxide 3 Πu 112 180 68 0.620
PS phosphorus sulfide 1 Σ 739 1373 634 0.538
NO2 Nitrogen dioxide 3 B2 1618 2468 850 0.655
SF5Cl sulfur chloropentafluoride 5 B1 625 440 -185 1.419
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.634
SF5Cl sulfur chloropentafluoride 11 E 397 245 -152 1.618
PO Phosphorus monoxide 1 Σ 1233 6742 5509 0.183
PO Phosphorus monoxide 1 Σ 1233 6742 5509 0.183
AlO Aluminum monoxide 1 Σ 979 624 -356 1.570
FO2 Dioxygen monofluoride 1 A' 1487 2143 656 0.694
SCN thiocyanato radical 1 Σ 1942 2437 494 0.797
ClOO chloroperoxy radical 2 A' 414 1057 643 0.392
ClOO chloroperoxy radical 3 A' 201 490 288 0.411
PN Phosphorus mononitride 1 Σ 1337 1089 -248 1.228
NCO isocyanato radical 1 Σ 1921 2400 479 0.800
GeH2 germylene 1 A1 1856 947 -909 1.960
GeH2 germylene 2 A1 916 1934 1018 0.474
H2POH Phosphinous acid 9 A" 375 249 -126 1.506
AsN Arsenic mononitride 1 Σ 1069 824 -245 1.297
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.735
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.736
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.735
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.736
BrONO Bromine nitrite 4 A' 391 296 -95 1.322
ONONO Nitrosyl nitrite 9 B2 380 -151 -531 -2.511