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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 MP2FU/6-31+G**
Calculated values were scaled by 0.9392.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 64 -29 1.458
C2H2 Acetylene 4 Πg 612 451 -161 1.358
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.271
CH3COOCH3 methyl acetate 27 A" 110 35 -75 3.118
C6H5CHO benzaldehyde 32 A" 688 385 -303 1.789
C6H4O2 parabenzoquinone 16 B2g 794 532 -262 1.492
C6H4O2 parabenzoquinone 30 B3u 109 76 -33 1.432
C3H6O 2-Propen-1-ol 21 A 554 421 -133 1.317
C6H5Cl chlorobenzene 18 B1 685 405 -280 1.691
C3H2N2 Malononitrile 6 A1 167 133 -34 1.256
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.255
C5H8 Cyclopentene 18 A' 254 177 -77 1.432
C6H5F Fluorobenzene 18 B1 685 465 -220 1.474
C3O2 Carbon suboxide 7 Πu 61 155 94 0.394
C6H4F2 1,4-difluorobenzene 16 B2g 692 418 -274 1.655
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
CO+ carbon monoxide cation 1 Σ 2214 2717 503 0.815
C3H6O2 1,3-Dioxolane 6 A 1361 2898 1537 0.470
C3H6O2 1,3-Dioxolane 13 A 658 1211 553 0.544
GeO2 Germanium dioxide 3 Πu 196 162 -33 1.206
NaOH sodium hydroxide 3 Π 300 456 156 0.658
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 95 -76 1.792
C2H Ethynyl radical 3 Π 372 757 386 0.491
AsH3+ Arsine cation 2 A1 452 676 224 0.668
NO2 Nitrogen dioxide 3 B2 1618 2193 575 0.738
NS+ nitrogen sulfide cation 1 Σ 1415 1166 -249 1.213
CaOH Calcium monohydroxide 3 Π 609 410 -199 1.484
PS phosphorus sulfide 1 Σ 739 1204 465 0.614
FO2 Dioxygen monofluoride 1 A' 1487 2777 1290 0.535
ClOO chloroperoxy radical 3 A' 201 464 262 0.434
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.528
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 313 -143 1.457
C5H8 1,3-Pentadiene, (E)- 31 A" 361 220 -141 1.641
CN Cyano radical 1 Σ 2069 2689 620 0.769
C6H5O phenoxy radical 19 B1 472 374 -98 1.262
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
CH2CHO Vinyloxy radical 10 A" 703 1008 305 0.697
CH2CHO Vinyloxy radical 12 A" 404 326 -78 1.240
C4H6 Methylenecyclopropane 17 B1 360 245 -115 1.467
ClFO3 Perchloryl fluoride 3 A1 549 456 -93 1.204
ClFO3 Perchloryl fluoride 6 E 405 328 -77 1.236
O2+ diatomic oxygen cation 1 Σg 1906 1277 -629 1.492
C3 carbon trimer 3 Πu 63 129 66 0.491
C5H5- cylopentadienyl anion 4 A2" 710 591 -119 1.201
CaOH Calcium monohydroxide 2 Σ 353 544 191 0.649
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.278
FO2 Dioxygen monofluoride 3 A' 376 627 251 0.600
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
NCO isocyanato radical 1 Σ 1921 2351 430 0.817
GeH2 germylene 1 A1 1856 931 -925 1.993
Mg2 Magnesium diatomic 1 Σg 51 325 274 0.157
ZnCH3 Zinc monomethyl 6 E 315 612 297 0.515
C4H8O Furan, tetrahydro- 33 B 137 63 -74 2.186
C5H8 Cyclopentene 29 A" 1082 900 -182 1.202
C3H3NO Isoxazole 14 A" 1033 799 -234 1.292
C2H3N3 1H-1,2,4-Triazole 14 A" 990 817 -173 1.212
NH2CN cyanamide 5 A' 408 620 212 0.658
C6H5F Fluorobenzene 19 B1 500 359 -141 1.391
CH3COOH Acetic acid 11 A' 657 545 -112 1.205
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 314 100 0.682
HCN+ hydrogen cyanide cation 2 Σ 1800 2777 977 0.648
CH3COCl Acetyl Chloride 15 A" 166 122 -44 1.361
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.221
C6H5CN phenyl cyanide 20 B1 542 346 -196 1.567
C6H5CN phenyl cyanide 22 B1 141 116 -25 1.214
C6H5CHO benzaldehyde 34 A" 400 304 -96 1.314
C6H5CHO benzaldehyde 36 A" 111 89 -22 1.247
CH2CHCHCH2 1,3-Butadiene 13 Au 162 131 -31 1.237
C3H3N acrylonitrile 15 A" 362 301 -61 1.201
FNO3 Fluorine nitrate 6 A' 455 355 -100 1.282
NO Nitric oxide 1 Σ 1904 3600 1696 0.529
FO Oxygen monofluoride 1 Σ 1053 2170 1117 0.485
C5H5- cylopentadienyl anion 14 E2" 600 472 -128 1.272
AlO Aluminum monoxide 1 Σ 979 429 -550 2.283
FO2 Dioxygen monofluoride 2 A' 579 1184 604 0.489
SCN thiocyanato radical 1 Σ 1942 2402 460 0.809
GeH2 germylene 2 A1 916 1981 1065 0.462
BrONO Bromine nitrite 4 A' 391 294 -97 1.329
C4H6O2 2,3-Butanedione 9 Ag 614 499 -115 1.230
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.250
CH3CCCH3 2-Butyne 16 E" 371 203 -168 1.829
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.205
COBr2 Carbonic dibromide 4 B1 757 507 -250 1.494
C3H6O2 1,3-Dioxolane 4 A 1509 2944 1435 0.513
C3H7N Cyclopropylamine 12 A' 989 814 -175 1.215
C4H6 Cyclobutene 13 A2 325 269 -56 1.208
C2Cl2+ dichloroacetylene cation 5 Πu 233 170 -63 1.370
SiO2 silicon dioxide 3 Πu 273 203 -69 1.341
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
CH3NH2 methyl amine 14 A" 1195 930 -265 1.285
HCN+ hydrogen cyanide cation 1 Σ 3050 3723 674 0.819
C6H5CN phenyl cyanide 21 B1 372 239 -133 1.557
C6H4O2 parabenzoquinone 17 B2g 241 -33 -274 -7.303
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.773
C5H12 Pentane 23 A2 131 99 -32 1.324
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.256
C3H6O2 1,3-Dioxolane 5 A 1480 2917 1437 0.507
LiOH lithium hydroxide 3 Π 257 489 232 0.525
CH3 Methyl radical 2 A2" 606 446 -160 1.359
BF3+ boron trifluoride cation 3 E' 1662 2092 431 0.794
O3 Ozone 3 B2 1042 2246 1204 0.464
N2O3 Dinitrogen trioxide 7 A' 205 167 -38 1.231
N2O3 Dinitrogen trioxide 9 A" 63 152 89 0.415
PO Phosphorus monoxide 1 Σ 1233 3112 1879 0.396
PN Phosphorus mononitride 1 Σ 1337 1093 -244 1.223
CH3CCH propyne 10 E 328 252 -76 1.303
CBr2F2 Methane, dibromodifluoro- 3 A1 140 326 186 0.430
C6H5CN phenyl cyanide 19 B1 688 439 -249 1.567
C6H5CHO benzaldehyde 33 A" 450 355 -95 1.268
C6H5Cl chlorobenzene 19 B1 467 296 -171 1.579
C2H3N3 1H-1,2,4-Triazole 18 A" 640 518 -122 1.235
C4H6O2 2,3-Butanedione 13 Au 1111 923 -188 1.203
C6H4F2 1,4-difluorobenzene 18 B2g 374 309 -65 1.212
C5H8 1,4-Pentadiene 31 B 721 575 -146 1.253
C5H8 1,4-Pentadiene 33 B 331 94 -237 3.515