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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/6-31G*
Calculated values were scaled by 0.9616.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 337 137 0.593
C2H2 Acetylene 4 Πg 612 324 -288 1.889
HCN+ hydrogen cyanide cation 1 Σ 3050 3566 517 0.855
HCN+ hydrogen cyanide cation 2 Σ 1800 2758 958 0.653
CH3CCH propyne 9 E 633 483 -150 1.310
CH3CCH propyne 10 E 328 224 -104 1.463
CHONH2 formamide 12 torsion A" 289 -180 -469 -1.603
CH3SCH3+ dimethyl sulfide cation 15 B1 172 128 -44 1.348
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 517 -170 1.329
CH3CH2CH2CH3 Butane 5 Ag 1442 417 -1025 3.458
CH3CH2CH2CH3 Butane 8 Ag 1151 833 -318 1.382
CH3CH2CH2CH3 Butane 36 Bu 271 3014 2743 0.090
CHCCH2CH3 1-Butyne 22 A" 630 489 -141 1.288
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.398
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.158
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 630 -816 2.296
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 748 -696 1.931
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1470 744 0.494
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1475 845 0.427
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3005 2754 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3015 2813 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.816
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 749 -2261 4.021
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 963 -296 1.308
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3065 2302 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3089 2966 0.040
CHSNH2 thioformamide 12 A" 393 226 -167 1.737
C4H2 Diacetylene 7 Πg 482 222 -260 2.172
C4H2 Diacetylene 8 Πu 630 416 -214 1.515
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1026 -365 1.356
F2CCCF2 tetrafluoroallene 5 B2 2052 693 -1359 2.963
F2CCCF2 tetrafluoroallene 6 B2 1030 544 -486 1.895
F2CCCF2 tetrafluoroallene 7 B2 581 370 -211 1.571
F2CCCF2 tetrafluoroallene 11 E 90 68 -22 1.325
C3H6O Oxetane 18 B1 90 -78 -168 -1.153
C3O2 Carbon suboxide 7 Πu 61 111 50 0.548
HCNO fulminic acid 5 torsion Π 224 -409 -633 -0.549
CBr4 Carbon tetrabromide 3 T2 672 260 -412 2.589
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 673 -2406 4.576
HCCCl Chloroacetylene 5 Π 326 182 -144 1.789
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.316
CO+ carbon monoxide cation 1 Σ 2184 2649 465 0.824
C6H6 Benzvalene 10 A1 996 750 -246 1.328
H2CS- thioformaldehyde anion 4 B1 450 -175 -625 -2.579
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 226 -56 1.250
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 193 -144 1.743
BeO beryllium oxide 1 Σ 1435 633 -802 2.268
CaO Calcium monoxide 1 Σ 723 1363 640 0.530
FCO+ Carbonyl fluoride cation 3 Π 650 503 -147 1.293
CH2NH+ Methanimine cation 4 A' 1370 1814 444 0.755
CN Cyano radical 1 Σ 2042 2591 548 0.788
C2H Ethynyl radical 2 Σ 1841 2319 478 0.794
C2H Ethynyl radical 3 torsion Π 372 727 356 0.511
CH3 Methyl radical 2 torsion A2" 606 406 -201 1.495
CH2OH Hydroxymethyl radical 8 torsion A 482 726 244 0.664
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
HCCN cyanomethylene 5 Π 129 -471 -600 -0.274
CHCl2 dichloromethyl radical 4 A' 190 302 112 0.630
CH2Cl chloromethyl radical 4 B1 402 -186 -588 -2.159
BF3+ boron trifluoride cation 5 B2 1791 2868 1078 0.624
O2+ diatomic oxygen cation 1 Σg 1873 1460 -413 1.283
HN3+ Hydrazoic acid cation 2 A' 1850 2958 1108 0.625
HOCl+ hypochlorous acid cation 3 A' 830 1304 474 0.636
O3 Ozone 3 B2 1042 1538 496 0.678
NO Nitric oxide 1 Σ 1876 3645 1769 0.515
NO+ nitric oxide cation 1 Σ 2344 1846 -498 1.270
NO2+ Nitrogen dioxide cation 1 Σg 1397 990 -407 1.411
SF5 Sulfur pentafluoride 2 A1 633 501 -132 1.262
SF5 Sulfur pentafluoride 7 E 818 636 -182 1.286
C3O Tricarbon monoxide 5 Π 109 171 62 0.636
GaO Gallium monoxide 1 Σ 755 588 -167 1.283
NaO2 Sodium superoxide 1 A1 1094 565 -529 1.936
NaO2 Sodium superoxide 3 B2 333 2635 2302 0.126
VO Vanadium monoxide 1 Σ 1002 2331 1330 0.430
Li2O dilithium oxide 3 Πu 112 -42 -153 -2.686
ScO Scandium monoxide 1 Σ 957 733 -223 1.305
FO Oxygen monofluoride 1 Σ 1033 1480 447 0.698
C3 carbon trimer 3 Πu 63 182 119 0.348
TiO Titanium monoxide 1 Σ 1000 1603 603 0.624
S3 Sulfur trimer 2 A1 281 540 259 0.520
TiO2 Titanium dioxide 1 A1 959 332 -627 2.885
SiH2D2 silane-d2 6 B1 2183 1593 -590 1.370
SiH2D2 silane-d2 8 B2 1601 2203 602 0.727
N(SiH3)3 trisilylamine 18 E' 190 2191 2001 0.087
B4H10 Tetraborane(10) 11 A1 785 575 -210 1.365
B4H10 Tetraborane(10) 12 A1 559 231 -328 2.421
B4H10 Tetraborane(10) 19 A2 662 422 -240 1.570
B4H10 Tetraborane(10) 36 B2 236 368 132 0.641
B5H9 pentaborane9 13 B1 240 613 373 0.392
B5H9 pentaborane9 16 B2 1036 787 -249 1.316
B5H9 pentaborane9 22 E 1409 1086 -323 1.298
GeO Germanium monoxide 1 Σ 977 528 -449 1.850
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.744
H2OH2O water dimer 11 A" 108 158 50 0.682
F3- trifluoride anion 1 Σg 461 337 -124 1.369
H2POH Phosphinous acid 9 A" 375 253 -122 1.481
AsN Arsenic mononitride 1 Σ 1058 733 -324 1.442
Mg2 Magnesium diatomic 1 Σg 48 25 -23 1.892
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.381
BrONO2 Bromine nitrate 5 A' 564 435 -129 1.296
H2CNCN cyanamide, methylene 3 A' 2208 2992 784 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2079 458 0.780
SNO Nitrogen oxide sulfide 3 A' 792 518 -274 1.530
ONNO NO dimer 1 A1 1868 275 -1594 6.806
ONNO NO dimer 2 A1 239 60 -180 4.020
ONNO NO dimer 5 B2 1789 -4287 -6076 -0.417
SSCl2 Thiothionyl chloride 2 A' 403 318 -85 1.266
SSCl2 Thiothionyl chloride 5 A" 377 286 -91 1.316
ZnCN Zinc monocyanide 3 Π 212 -67 -279 -3.144