return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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/6-311G**
Calculated values were scaled by 0.9615.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 333 133 0.601
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.250
C2Cl6 hexachloroethane 4 A1u 61 90 29 0.677
HCN+ hydrogen cyanide cation 1 Σ 3050 3520 470 0.866
HCN+ hydrogen cyanide cation 2 Σ 1800 2717 917 0.662
CH2I2 Diiodomethane 3 A1 704 461 -243 1.526
CH2I2 Diiodomethane 4 A1 285 114 -171 2.496
CH2I2 Diiodomethane 7 B1 896 699 -197 1.283
CH2I2 Diiodomethane 9 B2 738 558 -180 1.322
CHONH2 formamide 12 torsion A" 289 -285 -574 -1.012
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.271
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 393 -294 1.747
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.258
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.528
CH3CH2CH2CH3 Butane 8 Ag 1151 823 -328 1.399
CH3CH2CH2CH3 Butane 36 Bu 271 3002 2731 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 191 -2769 15.471
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.114
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 643 -803 2.249
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 750 -694 1.925
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1432 706 0.507
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1437 807 0.439
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2994 2743 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3003 2801 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 118 -2892 25.439
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 747 -2263 4.029
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 964 -295 1.306
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3052 2289 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3075 2952 0.040
CHSNH2 thioformamide 12 A" 393 -148 -541 -2.658
C4H2 Diacetylene 7 Πg 482 269 -213 1.792
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.368
F2CCCF2 tetrafluoroallene 5 B2 2052 697 -1355 2.944
F2CCCF2 tetrafluoroallene 6 B2 1030 560 -470 1.839
F2CCCF2 tetrafluoroallene 7 B2 581 376 -205 1.546
C3H6O Oxetane 18 B1 90 -27 -117 -3.283
HCNO fulminic acid 5 torsion Π 224 -379 -604 -0.591
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 651 -2428 4.729
HCCBr bromoacetylene 5 Π 295 227 -68 1.299
HCCCl Chloroacetylene 5 Π 326 240 -86 1.356
P(CH3)3 trimethylphosphine 22 E 259 183 -76 1.414
CO+ carbon monoxide cation 1 Σ 2184 2646 462 0.825
C6H6 Benzvalene 10 A1 996 733 -263 1.359
H2CS- thioformaldehyde anion 4 B1 450 -94 -544 -4.763
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 241 -96 1.401
BeO beryllium oxide 1 Σ 1435 800 -634 1.792
CaO Calcium monoxide 1 Σ 723 2100 1378 0.344
LiOH lithium hydroxide 3 Π 257 381 124 0.673
SiF2+ Silicon difluoride cation 2 A1 350 280 -70 1.249
FCO+ Carbonyl fluoride cation 3 Π 650 521 -129 1.248
CH2NH+ Methanimine cation 4 A' 1370 1786 416 0.767
CN Cyano radical 1 Σ 2042 2587 545 0.789
C2H Ethynyl radical 2 Σ 1841 2297 457 0.801
C2H Ethynyl radical 3 torsion Π 372 749 378 0.496
CH3 Methyl radical 2 torsion A2" 606 409 -197 1.482
CH2OH Hydroxymethyl radical 8 torsion A 482 692 210 0.697
CH2OH Hydroxymethyl radical 9 torsion A 234 445 211 0.526
HCCN cyanomethylene 5 Π 129 -391 -520 -0.329
CHCl2 dichloromethyl radical 4 A' 190 304 114 0.625
CH3CSCH3 Thioacetone 17 B1 153 99 -54 1.544
CH2Cl chloromethyl radical 4 B1 402 -146 -548 -2.747
SeO2 Selenium dioxide 1 A1 922 720 -202 1.281
BF3+ boron trifluoride cation 5 B2 1791 2573 783 0.696
HN3+ Hydrazoic acid cation 2 A' 1850 2963 1113 0.624
HOCl+ hypochlorous acid cation 3 A' 830 1192 362 0.696
O3 Ozone 3 B2 1042 1515 473 0.688
OClO- Chlorine dioxide anion 2 A1 418 330 -88 1.266
NO Nitric oxide 1 Σ 1876 3422 1546 0.548
NO2+ Nitrogen dioxide cation 1 Σg 1397 1009 -388 1.385
NaO2 Sodium superoxide 3 B2 333 955 622 0.348
VO Vanadium monoxide 1 Σ 1002 2216 1215 0.452
Li2O dilithium oxide 3 Πu 112 -25 -137 -4.456
C3 carbon trimer 3 Πu 63 178 114 0.357
TiO Titanium monoxide 1 Σ 1000 1661 661 0.602
S3 Sulfur trimer 2 A1 281 516 235 0.545
SiH3Cl chlorosilane 5 E 954 2253 1299 0.423
KrF2 Krypton difluoride 1 Σg 449 330 -119 1.361
SiH2D2 silane-d2 6 B1 2183 1609 -574 1.357
SiH2D2 silane-d2 8 B2 1601 2226 625 0.719
N(SiH3)3 trisilylamine 18 E' 190 993 803 0.191
PO Phosphorus monoxide 1 Σ 1220 5720 4500 0.213
BH2NH2 Boranamine 8 B1 670 537 -133 1.248
B4H10 Tetraborane(10) 11 A1 785 555 -230 1.414
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.497
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.662
B4H10 Tetraborane(10) 36 B2 236 346 110 0.682
Cl3- trichloride anion 2 Σu 327 249 -78 1.314
B5H9 pentaborane9 12 B1 741 586 -155 1.265
B5H9 pentaborane9 14 B2 2610 1635 -975 1.596
B5H9 pentaborane9 16 B2 1036 462 -574 2.241
B5H9 pentaborane9 19 E 2610 1878 -732 1.390
B5H9 pentaborane9 21 E 1634 1055 -579 1.549
B5H9 pentaborane9 22 E 1409 906 -503 1.555
GeO Germanium monoxide 1 Σ 977 570 -407 1.713
OPCl Phosphorus oxychloride 2 A' 308 449 141 0.686
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.755
H2OH2O water dimer 8 A' 103 149 46 0.694
F3- trifluoride anion 1 Σg 461 249 -212 1.853
H2POH Phosphinous acid 9 A" 375 258 -117 1.453
AsN Arsenic mononitride 1 Σ 1058 682 -376 1.552
Mg2 Magnesium diatomic 1 Σg 48 33 -15 1.472
ClOF3 Chlorine trifluoride oxide 2 A' 694 506 -188 1.370
ClOF3 Chlorine trifluoride oxide 4 A' 482 359 -123 1.344
ClOF3 Chlorine trifluoride oxide 5 A' 319 226 -93 1.412
ClOF3 Chlorine trifluoride oxide 6 A' 224 162 -62 1.386
ClOF3 Chlorine trifluoride oxide 9 A" 412 294 -118 1.400
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.363
BrONO2 Bromine nitrate 5 A' 564 430 -134 1.312
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2060 439 0.787
SNO Nitrogen oxide sulfide 3 A' 792 529 -263 1.498
ONNO NO dimer 1 A1 1868 270 -1598 6.908
ONNO NO dimer 2 A1 239 73 -166 3.272
ONNO NO dimer 5 B2 1789 -4560 -6349 -0.392
SSCl2 Thiothionyl chloride 2 A' 403 320 -83 1.260
SSCl2 Thiothionyl chloride 5 A" 377 291 -86 1.297
ClONO chlorine nitrite 4 A' 406 295 -111 1.376
ONONO Nitrosyl nitrite 9 B2 380 185 -195 2.053