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 PBEPBEultrafine/6-311G*
Calculated values were scaled by 0.9896.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 355 155 0.563
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.302
C2H2 Acetylene 4 Πg 612 475 -137 1.287
CH2I2 Diiodomethane 3 A1 704 465 -239 1.514
CH2I2 Diiodomethane 4 A1 285 112 -173 2.554
CH2I2 Diiodomethane 7 B1 896 699 -197 1.281
CH2I2 Diiodomethane 9 B2 738 532 -206 1.388
CH3SCH3+ dimethyl sulfide cation 15 B1 172 107 -65 1.612
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.250
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.270
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.502
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.405
CH3CH2CH2CH3 Butane 36 Bu 271 3003 2732 0.090
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.658
C3F6 hexafluoropropene 21 A" 60 30 -30 2.002
CF3CHF2 pentafluoroethane 18 torsion A" 75 61 -14 1.228
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1004 -387 1.385
C3H6O Oxetane 18 B1 90 68 -22 1.328
C3H6O Oxetane 23 B2 1228 999 -229 1.229
HCNO fulminic acid 5 torsion Π 224 -250 -475 -0.895
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 646 -2433 4.765
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.291
C6H6 Benzvalene 10 A1 996 736 -260 1.354
H2CS- thioformaldehyde anion 4 B1 450 -125 -575 -3.614
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 258 -79 1.304
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
CFCl2 dichlorofluoromethyl radical 2 A' 747 573 -174 1.304
C2H Ethynyl radical 3 torsion Π 372 -352 -723 -1.056
CH3 Methyl radical 2 torsion A2" 606 466 -140 1.300
CH2OH Hydroxymethyl radical 9 torsion A 234 461 227 0.508
HCCN cyanomethylene 5 Π 129 -271 -400 -0.475
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.634
CH2Cl chloromethyl radical 4 B1 402 95 -307 4.225
SF4 Sulfur tetrafluoride 3 A1 532 433 -99 1.229
SF4 Sulfur tetrafluoride 4 A1 228 180 -48 1.264
SF4 Sulfur tetrafluoride 7 B1 353 287 -66 1.231
IF5 pentafluoroiodine 3 A1 318 258 -60 1.230
IF5 pentafluoroiodine 4 B1 276 220 -56 1.254
CaBr2 Calcium dibromide 3 Πu 72 13 -59 5.633
ClF3 Chlorine trifluoride 1 A1 752 607 -145 1.239
ClF3 Chlorine trifluoride 3 A1 328 224 -104 1.468
ClF3 Chlorine trifluoride 6 B2 442 324 -118 1.365
ZnF Zinc monofluoride 1 Σ 616 447 -169 1.380
NCl3 nitrogen trichloride 3 E 642 500 -142 1.284
OClO- Chlorine dioxide anion 2 A1 418 302 -116 1.386
BCl3+ Boron Trichloride cation 3 E' 1104 853 -251 1.294
N2O4 Dinitrogen tetroxide 9 B2u 265 192 -73 1.382
C3 carbon trimer 3 Πu 63 -70 -133 -0.912
C4 Carbon tetramer 4 Πg 323 150 -173 2.154
C4 Carbon tetramer 5 Πu 160 127 -33 1.260
ClOOCl Dichlorine dioxide 1 A 750 1219 469 0.615
ClOOCl Dichlorine dioxide 5 B 653 509 -144 1.282
ClOOCl Dichlorine dioxide 6 B 419 342 -77 1.225
S3 Sulfur trimer 2 A1 281 543 262 0.517
SeF4 Selenium tetrafluoride 3 A1 361 296 -65 1.218
SeF4 Selenium tetrafluoride 7 B1 250 193 -57 1.293
SeF4 Selenium tetrafluoride 9 B2 409 331 -78 1.236
SiH2D2 silane-d2 6 B1 2183 1561 -622 1.398
SiH2D2 silane-d2 8 B2 1601 2160 559 0.741
SiH2D2 silane-d2 9 B2 862 698 -164 1.234
HSSSH trisulfane 5 A' 240 189 -51 1.271
H3O+ hydronium cation 2 A1 954 731 -223 1.305
GeF Germanium monofluoride 1 Σ 809 620 -189 1.304
B4H10 Tetraborane(10) 10 A1 827 652 -175 1.268
B4H10 Tetraborane(10) 11 A1 785 575 -210 1.366
B4H10 Tetraborane(10) 12 A1 559 217 -342 2.574
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.635
B4H10 Tetraborane(10) 36 B2 236 350 114 0.674
B2H6 Diborane 14 B2u 369 289 -80 1.276
B5H9 pentaborane9 13 B1 240 589 349 0.408
B5H9 pentaborane9 16 B2 1036 767 -269 1.351
B5H9 pentaborane9 18 B2 600 472 -128 1.270
B5H9 pentaborane9 22 E 1409 1024 -385 1.376
OPCl Phosphorus oxychloride 2 A' 308 452 144 0.681
OPCl Phosphorus oxychloride 3 A' 492 278 -214 1.769
H2OH2O water dimer 6 A' 311 472 161 0.658
H2OH2O water dimer 7 A' 143 234 91 0.612
H2OH2O water dimer 10 A" 523 753 230 0.694
H2OH2O water dimer 11 A" 108 197 89 0.548
H2OH2O water dimer 12 A" 88 -114 -202 -0.773
ClOF3 Chlorine trifluoride oxide 4 A' 482 369 -113 1.305
ClOF3 Chlorine trifluoride oxide 5 A' 319 233 -86 1.368
ClOF3 Chlorine trifluoride oxide 6 A' 224 164 -60 1.366
ClOF3 Chlorine trifluoride oxide 8 A" 499 408 -91 1.222
ClOF3 Chlorine trifluoride oxide 9 A" 412 302 -110 1.364
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.377
BrONO2 Bromine nitrate 5 A' 564 464 -100 1.215
NH2NN+ hydrazoic acid, protonated 6 A' 489 224 -265 2.180
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2192 571 0.739
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.480
SNO Nitrogen oxide sulfide 3 A' 792 505 -287 1.568
ONNO NO dimer 2 A1 239 387 147 0.619
ONNO NO dimer 3 A1 135 281 147 0.479
ONNO NO dimer 4 torsion A2 117 240 123 0.488
ONNO NO dimer 6 B2 429 658 229 0.652
AlNC Aluminum isocyanide 3 Π 100 75 -25 1.336
ClONO chlorine nitrite 4 A' 406 316 -90 1.284
ClONO chlorine nitrite 5 A' 270 147 -123 1.843
ZnCN Zinc monocyanide 3 Π 212 172 -40 1.232