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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 HF/6-311G*
Calculated values were scaled by 0.9044.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.659
CH3CONH2 Acetamide 20 A 259 198 -61 1.308
CH3OH Methyl alcohol 12 A" 200 326 126 0.614
CH3COCH3 Acetone 12 A2 77 15 -62 5.008
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.208
CH3NH2 methyl amine 14 A" 1195 953 -242 1.255
CHONH2 formamide 12 A" 289 96 -192 2.992
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.405
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.233
C3H6O 2-Propen-1-ol 24 A 188 111 -78 1.701
C3H6O 2-Propen-1-ol 21 A 554 436 -118 1.272
C5H12 Pentane 23 A2 131 101 -30 1.292
C4H8O Furan, tetrahydro- 33 B 137 63 -74 2.190
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 158 -35 1.219
C4H9N Pyrrolidine 36 A" 65 51 -14 1.277
C4H8O2 1,4-Dioxane 19 Au 288 236 -52 1.221
C5H8 Cyclopentene 18 A' 254 146 -108 1.743
C2H3N3 1H-1,2,4-Triazole 18 A" 640 531 -109 1.205
NH2CN cyanamide 5 A' 408 634 226 0.643
C4H6O2 2,3-Butanedione 21 Bg 240 122 -118 1.966
C6H4 Benzyne 24 B2 472 297 -175 1.590
C2H3NO3 Oxamic acid 18 A" 745 596 -149 1.250
C2H3NO3 Oxamic acid 15 A' 328 268 -60 1.224
C2H3NO3 Oxamic acid 17 A" 815 656 -159 1.242
C2H3NO3 Oxamic acid 21 A" 162 52 -110 3.103
C2H3NO3 Oxamic acid 3 A' 2600 3490 890 0.745
C3H6O Oxetane 12 A2 986 817 -169 1.207
HCNO fulminic acid 5 Π 224 531 307 0.422
C5H8 1,4-Pentadiene 33 B 331 99 -232 3.333
C5H8 1,4-Pentadiene 16 A 137 291 154 0.470
C6H10 1,5-Hexadiene 29 Bg 264 168 -96 1.568
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.376
COBr2 Carbonic dibromide 6 B2 512 357 -155 1.435
COBr2 Carbonic dibromide 4 B1 757 520 -237 1.456
CH3SSCH3 Disulfide, dimethyl 13 A 117 90 -27 1.303
C3H6O2 1,3-Dioxolane 5 A 1480 2878 1398 0.514
C3H6O2 1,3-Dioxolane 12 A 939 1344 405 0.699
C3H6O2 1,3-Dioxolane 4 A 1509 2903 1394 0.520
C3H6O2 1,3-Dioxolane 9 A 1087 1500 413 0.725
C3H6O2 1,3-Dioxolane 10 A 1030 1438 408 0.716
C3H6O2 1,3-Dioxolane 6 A 1361 2870 1509 0.474
C3H6O2 1,3-Dioxolane 13 A 658 1260 602 0.522
C2F2 difluoroacetylene 4 Πg 270 469 199 0.576
C4N2 2-Butynedinitrile 3 Σg 692 575 -117 1.204
ZnS Zinc sulfide 1 Σ 459 301 -158 1.524
C5H8 1,3-Pentadiene, (E)- 32 A" 129 194 65 0.664
C5H8 1,3-Pentadiene, (E)- 31 A" 361 245 -116 1.475
C2H5 Ethyl radical 9 A' 528 409 -119 1.292
C2H+ Ethynyl cation 3 Π 550 841 291 0.654
CH3 Methyl radical 2 A2" 606 290 -316 2.091
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 91 -267 3.945
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.331
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 129 -135 2.044
ClNO Nitrosyl chloride 3 A' 332 256 -75 1.294
C3H3 Propargyl radical 7 B1 490 399 -91 1.228
C2Cl2+ dichloroacetylene cation 5 Πu 233 191 -42 1.218
AsH3+ Arsine cation 2 A1 452 723 271 0.625
CaF2 Calcium difluoride 2 A1 120 34 -86 3.505
ZnCl Zinc monochloride 1 Σ 391 277 -113 1.409
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.383
N2O4 Dinitrogen tetroxide 4 Au 82 64 -18 1.288
N2O4 Dinitrogen tetroxide 3 Ag 265 419 154 0.632
N2O3 Dinitrogen trioxide 7 A' 205 334 129 0.614
N2O3 Dinitrogen trioxide 9 A" 63 115 52 0.549
N2O3 Dinitrogen trioxide 8 A" 414 621 207 0.666
N2O3 Dinitrogen trioxide 6 A' 241 401 160 0.601
NS Mononitrogen monosulfide 1 Σ 1219 812 -407 1.501
SiN Silicon nitride 1 Σ 1151 839 -313 1.373
C3 carbon trimer 3 Πu 63 114 51 0.555
CaOH Calcium monohydroxide 2 Σ 353 594 241 0.594
CaOH Calcium monohydroxide 3 Π 609 418 -192 1.459
Cu2 Copper dimer 1 Σg 265 174 -90 1.517
PS phosphorus sulfide 1 Σ 739 475 -264 1.556
CP Carbon monophosphide 1 Σ 1240 927 -313 1.338
S3- Sulfur trimer anion 3 B2 594 406 -188 1.463
CuH Copper monohydride 1 Σ 1941 1502 -439 1.292
SiH- silicon monohydride anion 1 Σ 2175 1709 -466 1.273
H3O+ hydronium 2 A1 954 692 -262 1.379
ZnH Zinc monohydride 1 Σ 1608 826 -782 1.947
AlO Aluminum monoxide 1 Σ 979 729 -251 1.344
FO2 Dioxygen monofluoride 3 A' 376 15 -361 25.686
FO2 Dioxygen monofluoride 2 A' 579 35 -544 16.447
BrO Bromine monoxide 1 Σ 726 552 -174 1.315
ClOO chloroperoxy radical 2 A' 414 30 -384 13.929
ClOO chloroperoxy radical 3 A' 201 15 -186 13.100
PN+ phosphorus nitride cation 1 Σ 1200 724 -476 1.657
GeH2 germylene 1 A1 1856 922 -934 2.012
Mg2 Magnesium diatomic 1 Σg 51 3 -48 14.800
ClS2 Sulfur chloride 1 A' 662 514 -148 1.288
ZnCH3 Zinc monomethyl 6 E 315 583 268 0.540
ZnCH3 Zinc monomethyl 3 A1 445 266 -179 1.671
ZnCH2 Zinc methylene 3 A1 514 395 -119 1.301