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 QCISD(T)=FULL/cc-pVDZ
Calculated values were scaled by 0.959.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 334 134 0.598
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.311
HCN+ hydrogen cyanide cation 3 Π 760 2003 1243 0.379
CH3SCH3+ dimethyl sulfide cation 15 B1 172 129 -43 1.334
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.252
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.542
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2999 2728 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 188 -2772 15.704
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.288
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 631 -815 2.293
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 730 -714 1.979
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1416 690 0.513
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1424 794 0.442
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2985 2734 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2994 2792 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 111 -2899 27.066
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 731 -2279 4.119
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 935 -324 1.347
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3047 2284 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3069 2946 0.040
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.732
CHSNH2 thioformamide 12 A" 393 123 -270 3.187
C3F6 hexafluoropropene 21 A" 60 34 -26 1.764
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1016 -375 1.370
F2CCCF2 tetrafluoroallene 5 B2 2052 698 -1354 2.941
F2CCCF2 tetrafluoroallene 6 B2 1030 556 -474 1.853
F2CCCF2 tetrafluoroallene 7 B2 581 374 -207 1.552
CH2CCH2 allene 1 A1 3015 1033 -1982 2.918
CH2CCH2 allene 8 E 3086 1418 -1668 2.176
C3H6O Oxetane 18 B1 90 -36 -125 -2.515
HCNO fulminic acid 5 torsion Π 224 -337 -561 -0.666
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 654 -2424 4.705
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.335
C6H6 Benzvalene 10 A1 996 728 -268 1.368
H2CS- thioformaldehyde anion 4 B1 450 -207 -657 -2.169
SiF2+ Silicon difluoride cation 2 A1 350 263 -87 1.329
C2H Ethynyl radical 3 torsion Π 372 269 -103 1.383
CH3 Methyl radical 2 torsion A2" 606 389 -217 1.558
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
HCCN cyanomethylene 5 Π 129 -428 -557 -0.301
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
CH2Cl chloromethyl radical 4 B1 402 -226 -628 -1.781
NF3 Nitrogen trifluoride 1 A1 1032 601 -431 1.717
NF3 Nitrogen trifluoride 2 A1 647 967 320 0.669
NF3 Nitrogen trifluoride 3 E 907 456 -451 1.990
NF3 Nitrogen trifluoride 4 E 492 855 363 0.576
CaBr2 Calcium dibromide 3 Πu 72 31 -41 2.290
OClO- Chlorine dioxide anion 2 A1 418 291 -127 1.439
OClO Chlorine dioxide 1 A1 946 753 -193 1.256
OClO Chlorine dioxide 3 B2 1110 886 -224 1.252
Li2O dilithium oxide 3 Πu 112 87 -25 1.286
FO Oxygen monofluoride 1 Σ 1033 804 -229 1.285
SiC2 Silicon dicarbide 3 B2 196 -109 -306 -1.795
C3 carbon trimer 3 Πu 63 108 44 0.589
C4 Carbon tetramer 5 Πu 160 117 -43 1.371
S3 Sulfur trimer 2 A1 281 529 248 0.531
SiH3Cl chlorosilane 5 E 954 2194 1240 0.435
SiH2D2 silane-d2 6 B1 2183 1571 -612 1.389
SiH2D2 silane-d2 8 B2 1601 2174 573 0.736
BrO+ Bromine monoxide cation 1 Σ 840 647 -193 1.299
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.278
B4H10 Tetraborane(10) 11 A1 785 542 -243 1.449
B4H10 Tetraborane(10) 12 A1 559 215 -344 2.598
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.673
B4H10 Tetraborane(10) 36 B2 236 338 102 0.698
BH3PH3 borane phosphine 12 E 447 357 -90 1.253
B5H9 pentaborane9 12 B1 741 580 -161 1.278
B5H9 pentaborane9 14 B2 2610 1630 -980 1.601
B5H9 pentaborane9 16 B2 1036 452 -584 2.290
B5H9 pentaborane9 19 E 2610 1884 -726 1.385
B5H9 pentaborane9 21 E 1634 1034 -600 1.580
B5H9 pentaborane9 22 E 1409 903 -506 1.560
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.660
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.729
H2OH2O water dimer 8 A' 103 149 46 0.691
H2OH2O water dimer 11 A" 108 167 59 0.645
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.392
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2140 519 0.757
SNO Nitrogen oxide sulfide 3 A' 792 496 -297 1.599
ONNO NO dimer 4 torsion A2 117 185 68 0.634