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Bad vibrational frequency predictions

19 02 11 15 45

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 MP4=FULL/aug-cc-pVDZ
Calculated values were scaled by 0.9752.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 305 105 0.655
C2H6O2S Dimethyl sulfone 20 B1 262 194 -68 1.354
C2H2 Acetylene 4 Πg 612 358 -254 1.711
C2H2+ acetylene cation 5 Πu 837 673 -164 1.244
HCN+ hydrogen cyanide cation 1 Σ 3050 3569 519 0.855
HCN+ hydrogen cyanide cation 2 Σ 1800 2748 948 0.655
CH3CCH propyne 10 E 328 244 -84 1.346
CHONH2 formamide 12 torsion A" 289 85 -204 3.401
CH3SCH3+ dimethyl sulfide cation 15 B1 172 138 -34 1.248
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.510
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 3029 2758 0.089
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 189 -2771 15.661
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 242 -2718 12.228
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 633 -813 2.286
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 721 -723 2.002
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1425 699 0.510
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1433 803 0.440
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3020 2769 0.083
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3030 2828 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 107 -2903 28.258
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 735 -2275 4.092
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 945 -314 1.332
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3087 2324 0.247
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3109 2986 0.040
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.767
CHSNH2 thioformamide 12 A" 393 273 -120 1.440
C4H2 Diacetylene 7 Πg 482 -632 -1114 -0.763
C4H2 Diacetylene 8 Πu 630 491 -139 1.282
C4H2 Diacetylene 9 Πu 231 124 -107 1.865
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 982 -409 1.417
F2CCCF2 tetrafluoroallene 5 B2 2052 682 -1370 3.009
F2CCCF2 tetrafluoroallene 6 B2 1030 542 -488 1.899
F2CCCF2 tetrafluoroallene 7 B2 581 369 -212 1.574
F2CCCF2 tetrafluoroallene 11 E 90 62 -28 1.461
C3H6O Oxetane 12 A2 986 800 -186 1.232
C3H6O Oxetane 18 B1 90 -91 -180 -0.990
C3H6O Oxetane 23 B2 1228 976 -252 1.259
C3O2 Carbon suboxide 7 Πu 61 -100 -161 -0.612
HCNO fulminic acid 5 torsion Π 224 -380 -605 -0.589
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 652 -2427 4.723
HCCCl Chloroacetylene 5 Π 326 248 -78 1.315
CO+ carbon monoxide cation 1 Σ 2184 2638 454 0.828
C6H6 Benzvalene 10 A1 996 733 -263 1.358
H2CS- thioformaldehyde anion 4 B1 450 260 -190 1.732
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 231 -106 1.458
BeO beryllium oxide 1 Σ 1435 845 -589 1.697
LiOH lithium hydroxide 3 Π 257 390 133 0.658
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.295
CFCl2 dichlorofluoromethyl radical 2 A' 747 607 -140 1.231
CH2NH+ Methanimine cation 4 A' 1370 1810 440 0.757
CN Cyano radical 1 Σ 2042 2589 546 0.789
C2H- Ethynyl anion 3 Π 505 389 -116 1.298
C2H Ethynyl radical 2 Σ 1841 2299 459 0.800
C2H Ethynyl radical 3 torsion Π 372 667 296 0.557
CH3 Methyl radical 2 torsion A2" 606 485 -122 1.251
CH2OH Hydroxymethyl radical 9 torsion A 234 422 188 0.554
HCCN cyanomethylene 5 Π 129 -474 -603 -0.272
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
CH2Cl chloromethyl radical 4 B1 402 -165 -567 -2.443
SO2 Sulfur dioxide 1 A1 1151 909 -243 1.267
SO2 Sulfur dioxide 3 B2 1362 1086 -276 1.254
BF3+ boron trifluoride cation 5 B2 1791 2408 617 0.744
HN3+ Hydrazoic acid cation 2 A' 1850 2994 1144 0.618
F2SO Thionyl Fluoride 4 A' 378 299 -79 1.265
ClF3 Chlorine trifluoride 3 A1 328 249 -79 1.318
ClF3 Chlorine trifluoride 6 B2 442 354 -88 1.249
HOCl+ hypochlorous acid cation 3 A' 830 1306 476 0.636
O3 Ozone 3 B2 1042 1486 444 0.701
OClO- Chlorine dioxide anion 2 A1 418 335 -83 1.248
NO Nitric oxide 1 Σ 1876 3517 1641 0.533
NO2+ Nitrogen dioxide cation 1 Σg 1397 1040 -357 1.343
SF5 Sulfur pentafluoride 7 E 818 477 -341 1.716
SF5 Sulfur pentafluoride 9 E 387 310 -77 1.249
C3O Tricarbon monoxide 5 Π 109 68 -41 1.608
GaO Gallium monoxide 1 Σ 755 592 -163 1.275
NaO2 Sodium superoxide 1 A1 1094 1506 412 0.726
NaO2 Sodium superoxide 3 B2 333 999 666 0.333
VO Vanadium monoxide 1 Σ 1002 2253 1251 0.445
Li2O dilithium oxide 3 Πu 112 180 69 0.620
ScO Scandium monoxide 1 Σ 957 748 -209 1.279
FO Oxygen monofluoride 1 Σ 1033 1447 414 0.714
C3 carbon trimer 3 Πu 63 -52 -115 -1.224
TiO Titanium monoxide 1 Σ 1000 1440 440 0.694
C4 Carbon tetramer 4 Πg 323 -179 -502 -1.800
C4 Carbon tetramer 5 Πu 160 123 -37 1.300
S3 Sulfur trimer 2 A1 281 530 249 0.530
SiH2D2 silane-d2 6 B1 2183 1598 -585 1.366
SiH2D2 silane-d2 8 B2 1601 2211 610 0.724
SF5Cl sulfur chloropentafluoride 11 E 273 877 604 0.311
HSSSH trisulfane 5 A' 240 193 -47 1.246
PO Phosphorus monoxide 1 Σ 1220 990 -230 1.233
B4H10 Tetraborane(10) 10 A1 827 664 -163 1.246
B4H10 Tetraborane(10) 11 A1 785 554 -231 1.416
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.488
B4H10 Tetraborane(10) 19 A2 662 390 -272 1.696
FSN Thiazyl fluoride 3 A' 366 282 -84 1.297
BH3PH3 borane phosphine 12 E 447 360 -87 1.240
B5H9 pentaborane9 13 B1 240 596 356 0.403
B5H9 pentaborane9 16 B2 1036 770 -266 1.346
B5H9 pentaborane9 18 B2 600 462 -138 1.300
B5H9 pentaborane9 22 E 1409 1051 -358 1.340
GeO Germanium monoxide 1 Σ 977 639 -338 1.528
OPCl Phosphorus oxychloride 2 A' 308 449 141 0.686
OPCl Phosphorus oxychloride 3 A' 492 268 -224 1.837
S2N2 Disulfur dinitride 1 Ag 913 716 -197 1.275
H2OH2O water dimer 12 A" 88 130 42 0.679
F3- trifluoride anion 1 Σg 461 308 -153 1.497
F3- trifluoride anion 2 Σu 550 -1214 -1764 -0.453
H2POH Phosphinous acid 9 A" 375 252 -123 1.489
AsN Arsenic mononitride 1 Σ 1058 681 -377 1.554
Mg2 Magnesium diatomic 1 Σg 48 31 -17 1.550
ClOF3 Chlorine trifluoride oxide 2 A' 694 538 -156 1.289
ClOF3 Chlorine trifluoride oxide 4 A' 482 370 -112 1.301
ClOF3 Chlorine trifluoride oxide 5 A' 319 226 -93 1.413
ClOF3 Chlorine trifluoride oxide 6 A' 224 162 -62 1.382
ClOF3 Chlorine trifluoride oxide 8 A" 499 396 -103 1.260
ClOF3 Chlorine trifluoride oxide 9 A" 412 284 -128 1.451
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.389
BrONO2 Bromine nitrate 5 A' 564 424 -140 1.329
H2CNCN cyanamide, methylene 3 A' 2208 3009 801 0.734
H2CNCN cyanamide, methylene 4 A' 1621 2058 437 0.787
SNO Nitrogen oxide sulfide 3 A' 792 509 -283 1.557
ONONO Nitrosyl nitrite 3 A1 395 307 -88 1.287
ONONO Nitrosyl nitrite 9 B2 380 40 -340 9.397