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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 B3LYPultrafine/cc-pVDZ
Calculated values were scaled by 0.97.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 325 125 0.615
C2H6O2S Dimethyl sulfone 20 B1 262 188 -74 1.394
CHONH2 formamide 12 torsion A" 289 62 -227 4.679
CH3SCH3+ dimethyl sulfide cation 15 B1 172 112 -60 1.542
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.500
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.404
CH3CH2CH2CH3 Butane 36 Bu 271 3004 2733 0.090
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.714
CHSNH2 thioformamide 12 A" 393 302 -91 1.303
C3F6 hexafluoropropene 21 A" 60 33 -27 1.841
CF3CHF2 pentafluoroethane 18 torsion A" 75 60 -15 1.253
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1011 -380 1.376
C3H6O Oxetane 18 B1 90 69 -21 1.296
C3O2 Carbon suboxide 7 Πu 61 89 28 0.688
HCNO fulminic acid 5 torsion Π 224 97 -127 2.300
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2420 4.671
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.316
C6H6 Benzvalene 10 A1 996 736 -260 1.353
H2CS- thioformaldehyde anion 4 B1 450 -166 -616 -2.714
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.376
CFCl2 dichlorofluoromethyl radical 2 A' 747 579 -168 1.290
CH3 Methyl radical 2 torsion A2" 606 449 -158 1.352
CH2OH Hydroxymethyl radical 9 torsion A 234 433 199 0.540
HCCN cyanomethylene 5 Π 129 -207 -336 -0.622
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 -125 -527 -3.223
BF3+ boron trifluoride cation 5 B2 1791 699 -1092 2.562
CaBr2 Calcium dibromide 3 Πu 72 24 -48 3.017
OClO- Chlorine dioxide anion 2 A1 418 310 -108 1.350
BCl3+ Boron Trichloride cation 3 E' 1104 806 -298 1.370
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.271
C3O Tricarbon monoxide 5 Π 109 174 65 0.627
SiC2 Silicon dicarbide 3 B2 196 -106 -303 -1.845
C3 carbon trimer 3 Πu 63 163 100 0.389
S3 Sulfur trimer 2 A1 281 563 282 0.499
SiH2D2 silane-d2 6 B1 2183 1553 -630 1.406
SiH2D2 silane-d2 8 B2 1601 2149 548 0.745
HSSSH trisulfane 5 A' 240 191 -49 1.254
GeF Germanium monofluoride 1 Σ 809 652 -157 1.241
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.284
B4H10 Tetraborane(10) 11 A1 785 531 -254 1.480
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.620
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.663
B4H10 Tetraborane(10) 36 B2 236 338 102 0.699
B5H9 pentaborane9 13 B1 240 591 351 0.406
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 449 -151 1.336
B5H9 pentaborane9 22 E 1409 1024 -385 1.375
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.743
H2POH Phosphinous acid 9 A" 375 225 -150 1.668
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.390
NH2NN+ hydrazoic acid, protonated 6 A' 489 362 -127 1.352
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2239 618 0.724
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.472
SNO Nitrogen oxide sulfide 3 A' 792 492 -301 1.612
ONNO NO dimer 2 A1 239 401 162 0.596
ONNO NO dimer 3 A1 135 311 176 0.433
ONNO NO dimer 4 torsion A2 117 243 126 0.482
ONNO NO dimer 6 B2 429 700 271 0.613
ClONO chlorine nitrite 5 A' 270 207 -63 1.304