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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/cc-pVDZ
Calculated values were scaled by 0.9504.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
CH3COCH3 Acetone 12 A2 77 48 -29 1.595
HCN+ hydrogen cyanide cation 1 Σ 3050 3744 694 0.815
HCN+ hydrogen cyanide cation 2 Σ 1800 2784 984 0.647
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.678
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.233
C3H6O 2-Propen-1-ol 22 A 377 314 -63 1.200
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.726
C3H2N2 Malononitrile 6 A1 167 135 -32 1.239
C5H8 Cyclopentene 18 A' 254 186 -68 1.363
NH2CN cyanamide 5 A' 408 715 307 0.571
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.211
C4H6O2 2,3-Butanedione 13 Au 1111 911 -200 1.219
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 16 A" 984 797 -187 1.234
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.251
C2H3NO3 Oxamic acid 18 A" 745 609 -136 1.223
C2H3NO3 Oxamic acid 20 A" 315 178 -137 1.774
C2H3NO3 Oxamic acid 21 A" 162 36 -126 4.465
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.217
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.510
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.534
CH3SSCH3 Disulfide, dimethyl 13 A 117 94 -23 1.246
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 189 -38 1.202
CO+ carbon monoxide cation 1 Σ 2214 2724 510 0.813
CO+ carbon monoxide cation 1 Σ 2214 2724 510 0.813
CO+ carbon monoxide cation 1 Σ 2214 2724 510 0.813
CO+ carbon monoxide cation 1 Σ 2214 2724 510 0.813
CH2D2 methane-d2 6 B1 3013 2281 -732 1.321
CH2D2 methane-d2 8 B2 2234 3080 846 0.725
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.371
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.371
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.371
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.371
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.400
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.400
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.400
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.400
CN Cyano radical 1 Σ 2069 2707 638 0.764
CH3 Methyl radical 2 A2" 606 368 -238 1.646
CH3 Methyl radical 2 A2" 606 368 -238 1.646
CH3 Methyl radical 2 A2" 606 368 -238 1.646
CH3 Methyl radical 2 A2" 606 368 -238 1.646
C2H Ethynyl radical 3 Π 372 771 400 0.482
C2H Ethynyl radical 2 Σ 1841 2326 485 0.791
CH2OH Hydroxymethyl radical 8 A 482 694 212 0.694
CH2OH Hydroxymethyl radical 9 A 234 444 210 0.527
C2H5 Ethyl radical 9 A' 528 436 -92 1.211
CH3OO methylperoxy radical 12 A" 170 138 -32 1.230
CCl3 Trichloromethyl radical 2 A1 251 359 108 0.700
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.354
CH2CHO Vinyloxy radical 10 A" 703 1023 320 0.687
O2+ diatomic oxygen cation 1 Σg 1906 1374 -532 1.387
O2+ diatomic oxygen cation 1 Σg 1906 1374 -532 1.387
O2+ diatomic oxygen cation 1 Σg 1906 1374 -532 1.387
O2+ diatomic oxygen cation 1 Σg 1906 1374 -532 1.387
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.282
BF3+ boron trifluoride cation 3 E' 1662 2102 440 0.791
FOOF Perfluoroperoxide 3 A 360 267 -93 1.350
FOOF Perfluoroperoxide 4 A 202 141 -61 1.432
AsH3+ Arsine cation 2 A1 452 683 231 0.662
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.243
BrF5 bromine pentafluoride 6 B2 281 217 -64 1.297
NO Nitric oxide 1 Σ 1904 3464 1560 0.550
N2O3 Dinitrogen trioxide 9 A" 63 168 105 0.374
O3 Ozone 3 B2 1042 2174 1132 0.479
NS+ nitrogen sulfide cation 1 Σ 1415 1148 -267 1.232
NO2 Nitrogen dioxide 3 B2 1618 2277 659 0.710
PS phosphorus sulfide 1 Σ 739 1300 561 0.569
ClNO2 Nitryl chloride 3 A1 364 296 -67 1.227
Li2O dilithium oxide 3 Πu 112 93 -19 1.200
FO Oxygen monofluoride 1 Σ 1053 2255 1202 0.467
FO Oxygen monofluoride 1 Σ 1053 2255 1202 0.467
C3 carbon trimer 3 Πu 63 192 128 0.331
C3 carbon trimer 3 Πu 63 191 128 0.331
C3 carbon trimer 3 Πu 63 192 128 0.331
C3 carbon trimer 3 Πu 63 191 128 0.331
ClONO2 Chlorine nitrate 6 A' 434 355 -79 1.223
SiH- silicon monohydride anion 1 Σ 2175 1782 -393 1.220
SiH- silicon monohydride anion 1 Σ 2175 1782 -393 1.220
SiH- silicon monohydride anion 1 Σ 2175 1782 -393 1.220
SiH- silicon monohydride anion 1 Σ 2175 1782 -393 1.220
SF5Cl sulfur chloropentafluoride 5 B1 625 446 -179 1.402
SF5Cl sulfur chloropentafluoride 7 B2 505 311 -194 1.625
SF5Cl sulfur chloropentafluoride 11 E 397 247 -150 1.605
PN Phosphorus mononitride 1 Σ 1337 1067 -270 1.253
PO Phosphorus monoxide 1 Σ 1233 5883 4650 0.210
PO Phosphorus monoxide 1 Σ 1233 5893 4660 0.209
PO Phosphorus monoxide 1 Σ 1233 5883 4650 0.210
PO Phosphorus monoxide 1 Σ 1233 5893 4660 0.209
PO+ phosphorus monoxide cation 1 Σ 1405 1158 -247 1.213
AlO Aluminum monoxide 1 Σ 979 731 -248 1.339
H2OH2O water dimer 11 A" 108 166 58 0.649
SCN thiocyanato radical 1 Σ 1942 2412 470 0.805
NCO isocyanato radical 1 Σ 1921 2359 438 0.814
GeH2 germylene 1 A1 1856 930 -926 1.997
GeH2 germylene 2 A1 916 1909 993 0.480
H2POH Phosphinous acid 9 A" 375 235 -140 1.596
ClOO chloroperoxy radical 2 A' 414 1043 629 0.397
ClOO chloroperoxy radical 3 A' 201 488 286 0.413
BrONO Bromine nitrite 4 A' 391 320 -71 1.223
ONONO Nitrosyl nitrite 9 B2 380 194 -186 1.959
AsN Arsenic mononitride 1 Σ 1069 795 -274 1.344
Mg2 Magnesium diatomic 1 Σg 51 21 -30 2.458