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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/cc-pVDZ
Calculated values were scaled by 0.9504.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.678
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.233
C3H6O 2-Propen-1-ol 21 A 554 424 -130 1.306
C3H2N2 Malononitrile 6 A1 167 135 -32 1.239
C5H8 Cyclopentene 18 A' 254 186 -68 1.363
C2H3NO3 Oxamic acid 21 A" 162 36 -126 4.465
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
CO+ carbon monoxide cation 1 Σ 2214 2724 510 0.813
C3H6O2 1,3-Dioxolane 6 A 1361 2848 1487 0.478
C3H6O2 1,3-Dioxolane 13 A 658 1223 565 0.538
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.400
C2H5 Ethyl radical 9 A' 528 436 -92 1.211
C2H Ethynyl radical 3 Π 372 771 400 0.482
AsH3+ Arsine cation 2 A1 452 683 231 0.662
NO2 Nitrogen dioxide 3 B2 1618 2277 659 0.710
NS+ nitrogen sulfide cation 1 Σ 1415 1148 -267 1.232
Li2O dilithium oxide 3 Πu 112 93 -19 1.200
PS phosphorus sulfide 1 Σ 739 1300 561 0.569
ClOO chloroperoxy radical 3 A' 201 488 286 0.413
NH2CN cyanamide 5 A' 408 715 307 0.571
C2H3NO3 Oxamic acid 16 A" 984 797 -187 1.234
C2H3NO3 Oxamic acid 18 A" 745 609 -136 1.223
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.534
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 189 -38 1.202
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.371
CN Cyano radical 1 Σ 2069 2707 638 0.764
C2H Ethynyl radical 2 Σ 1841 2326 485 0.791
CH2CHO Vinyloxy radical 10 A" 703 1023 320 0.687
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.354
O2+ diatomic oxygen cation 1 Σg 1906 1374 -532 1.387
BrF5 bromine pentafluoride 6 B2 281 217 -64 1.297
C3 carbon trimer 3 Πu 63 192 128 0.331
ClONO2 Chlorine nitrate 6 A' 434 355 -79 1.223
ClOO chloroperoxy radical 2 A' 414 1043 629 0.397
NCO isocyanato radical 1 Σ 1921 2359 438 0.814
GeH2 germylene 1 A1 1856 930 -926 1.997
CH3COCH3 Acetone 12 A2 77 48 -29 1.595
HCN+ hydrogen cyanide cation 2 Σ 1800 2784 984 0.647
C4H8O Furan, tetrahydro- 33 B 137 47 -90 2.892
CCl3 Trichloromethyl radical 2 A1 251 359 108 0.700
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.282
NO Nitric oxide 1 Σ 1904 3464 1560 0.550
AlO Aluminum monoxide 1 Σ 979 731 -248 1.339
SCN thiocyanato radical 1 Σ 1942 2412 470 0.805
GeH2 germylene 2 A1 916 1909 993 0.480
BrONO Bromine nitrite 4 A' 391 320 -71 1.223
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
CH3NH2 methyl amine 14 A" 1195 940 -255 1.271
HCN+ hydrogen cyanide cation 1 Σ 3050 3744 694 0.815
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.726
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.211
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.017
C2H3NO3 Oxamic acid 3 A' 2600 3452 852 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.274
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.251
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.217
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.510
C3H6O2 1,3-Dioxolane 4 A 1509 2941 1432 0.513
C4H6O2 2,3-Butanedione 13 Au 1111 911 -200 1.219
C2H3NO3 Oxamic acid 20 A" 315 178 -137 1.774
C5H8 1,4-Pentadiene 31 B 721 582 -139 1.238
C5H8 1,4-Pentadiene 33 B 331 97 -234 3.412
CH3SSCH3 Disulfide, dimethyl 13 A 117 94 -23 1.246
C3H6O2 1,3-Dioxolane 5 A 1480 2909 1429 0.509
CH3 Methyl radical 2 A2" 606 368 -238 1.646
BF3+ boron trifluoride cation 3 E' 1662 2102 440 0.791
O3 Ozone 3 B2 1042 2174 1132 0.479
N2O3 Dinitrogen trioxide 9 A" 63 168 105 0.374
ClNO2 Nitryl chloride 3 A1 364 296 -67 1.227
SiH- silicon monohydride anion 1 Σ 2175 1782 -393 1.220
PO Phosphorus monoxide 1 Σ 1233 5883 4650 0.210
PO+ phosphorus monoxide cation 1 Σ 1405 1158 -247 1.213
PN Phosphorus mononitride 1 Σ 1337 1067 -270 1.253
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C3H6O 2-Propen-1-ol 22 A 377 314 -63 1.200