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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/aug-cc-pVDZ
Calculated values were scaled by 0.959.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3COOH Acetic acid 18 A" 93 76 -17 1.226
CH3CONH2 Acetamide 20 A 259 89 -170 2.904
CH3COCH3 Acetone 12 A2 77 20 -57 3.834
HCN+ hydrogen cyanide cation 1 Σ 3050 3784 734 0.806
HCN+ hydrogen cyanide cation 2 Σ 1800 2789 989 0.645
C2H2 Acetylene 4 Πg 612 392 -220 1.563
CH3CCH propyne 10 E 328 254 -74 1.292
CHONH2 formamide 12 A" 289 167 -121 1.725
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.348
CBr2F2 Methane, dibromodifluoro- 3 A1 140 333 193 0.421
CH3NO2 Methane, nitro- 11 A" 1583 3094 1511 0.512
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.753
C3H2N2 Malononitrile 6 A1 167 132 -35 1.261
NH2CN cyanamide 5 A' 408 644 236 0.634
C4H6O2 2,3-Butanedione 9 Ag 614 502 -112 1.223
C4H6O2 2,3-Butanedione 13 Au 1111 910 -201 1.221
C4H6O2 2,3-Butanedione 21 Bg 240 125 -115 1.922
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.272
C2H3NO3 Oxamic acid 16 A" 984 789 -195 1.248
C2H3NO3 Oxamic acid 17 A" 815 643 -172 1.267
C2H3NO3 Oxamic acid 18 A" 745 606 -139 1.229
C2H3NO3 Oxamic acid 21 A" 162 61 -101 2.657
C2H3NO3 Oxamic acid 3 A' 2600 3452 852 0.753
CH3CCCH3 2-Butyne 12 E' 213 176 -37 1.209
CH3CCCH3 2-Butyne 16 E" 371 210 -161 1.763
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.208
CH2D2 methane-d2 6 B1 3013 2276 -737 1.324
CH2D2 methane-d2 8 B2 2234 3074 840 0.727
CO+ carbon monoxide cation 1 Σ 2214 2732 518 0.811
CO+ carbon monoxide cation 1 Σ 2214 2732 518 0.811
COBr2 Carbonic dibromide 4 B1 757 490 -267 1.543
COBr2 Carbonic dibromide 6 B2 512 336 -176 1.522
CO+ carbon monoxide cation 1 Σ 2214 2732 518 0.811
CO+ carbon monoxide cation 1 Σ 2214 2732 518 0.811
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.225
CH3ONO Methyl nitrite 15 A" 186 75 -111 2.468
CH3SSCH3 Disulfide, dimethyl 13 A 117 91 -26 1.292
C4H6 Cyclobutene 13 A2 325 268 -57 1.214
C2F2 difluoroacetylene 4 Πg 270 223 -47 1.212
HCCCN Cyanoacetylene 7 Π 222 167 -55 1.327
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 336 -120 1.357
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.277
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
CN Cyano radical 1 Σ 2069 2722 654 0.760
C6H5O phenoxy radical 4 A1 1550 3117 1567 0.497
C6H5O phenoxy radical 5 A1 1481 3094 1613 0.479
C6H5O phenoxy radical 11 A1 515 745 230 0.691
C6H5O phenoxy radical 23 B2 1515 3100 1585 0.489
SO2F2 Sulfuryl fluoride 4 A1 385 320 -65 1.202
SO2F2 Sulfuryl fluoride 5 A2 388 315 -73 1.232
SO2F2 Sulfuryl fluoride 9 B2 553 456 -97 1.213
CH3 Methyl radical 2 A2" 606 474 -132 1.278
CH3 Methyl radical 2 A2" 606 474 -132 1.278
CH3 Methyl radical 2 A2" 606 474 -132 1.278
CH3 Methyl radical 2 A2" 606 474 -132 1.278
C2H Ethynyl radical 2 Σ 1841 2346 506 0.784
C2H Ethynyl radical 3 Π 372 721 350 0.515
CH3OO methylperoxy radical 12 A" 170 127 -43 1.335
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
CCl3 Trichloromethyl radical 2 A1 251 366 115 0.686
C4H6 Methylenecyclopropane 17 B1 360 252 -108 1.429
C2Cl2 dichloroacetylene 4 Πg 333 111 -222 2.987
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.365
HClO4 perchloric acid 12 A" 191 154 -37 1.238
FOOF Perfluoroperoxide 4 A 202 138 -64 1.468
F2SO Thionyl Fluoride 4 A' 378 305 -72 1.237
FOOF Perfluoroperoxide 1 A 1210 1716 506 0.705
FOOF Perfluoroperoxide 3 A 360 255 -105 1.412
ClF3 Chlorine trifluoride 3 A1 328 273 -55 1.202
AsH3+ Arsine cation 2 A1 452 685 233 0.659
O2+ diatomic oxygen cation 1 Σg 1906 1391 -515 1.370
O2+ diatomic oxygen cation 1 Σg 1906 1391 -515 1.370
O2+ diatomic oxygen cation 1 Σg 1906 1391 -515 1.370
O2+ diatomic oxygen cation 1 Σg 1906 1391 -515 1.370
O3 Ozone 3 B2 1042 2189 1147 0.476
NS+ nitrogen sulfide cation 1 Σ 1415 1147 -268 1.233
NO2 Nitrogen dioxide 3 B2 1618 2392 774 0.677
FO Oxygen monofluoride 1 Σ 1053 2244 1191 0.469
FO Oxygen monofluoride 1 Σ 1053 2244 1191 0.469
NO Nitric oxide 1 Σ 1904 3519 1615 0.541
ClNO2 Nitryl chloride 3 A1 364 302 -62 1.206
N2O3 Dinitrogen trioxide 7 A' 205 170 -35 1.209
N2O3 Dinitrogen trioxide 9 A" 63 160 97 0.393
C3 carbon trimer 3 Πu 63 -49 -113 -1.287
PS phosphorus sulfide 1 Σ 739 1340 601 0.552
SO+ sulfur monoxide cation 1 Σ 1360 1133 -227 1.201
PO+ phosphorus monoxide cation 1 Σ 1405 1146 -259 1.226
SF5Cl sulfur chloropentafluoride 11 E 397 242 -155 1.641
SF5Cl sulfur chloropentafluoride 5 B1 625 433 -192 1.443
SiH- silicon monohydride anion 1 Σ 2175 1799 -376 1.209
SiH- silicon monohydride anion 1 Σ 2175 1799 -376 1.209
ClOO chloroperoxy radical 2 A' 414 1044 631 0.396
ClOO chloroperoxy radical 3 A' 201 485 283 0.416
SiH- silicon monohydride anion 1 Σ 2175 1799 -376 1.209
SiH- silicon monohydride anion 1 Σ 2175 1799 -376 1.209
SF5Cl sulfur chloropentafluoride 7 B2 505 305 -200 1.656
SCN thiocyanato radical 1 Σ 1942 2419 477 0.803
PO Phosphorus monoxide 1 Σ 1233 6882 5648 0.179
PO Phosphorus monoxide 1 Σ 1233 6882 5648 0.179
AlO Aluminum monoxide 1 Σ 979 626 -353 1.564
PN Phosphorus mononitride 1 Σ 1337 1071 -266 1.249
NCO isocyanato radical 1 Σ 1921 2375 454 0.809
GeH2 germylene 1 A1 1856 933 -923 1.990
GeH2 germylene 2 A1 916 1901 985 0.482
H2POH Phosphinous acid 9 A" 375 245 -130 1.531
AsN Arsenic mononitride 1 Σ 1069 809 -260 1.321
Mg2 Magnesium diatomic 1 Σg 51 27 -24 1.908
NNS Nitrogen sulfide 1 Σ 2048 1704 -344 1.202
BrONO Bromine nitrite 4 A' 391 293 -99 1.337
ONONO Nitrosyl nitrite 9 B2 380 -148 -528 -2.564