return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 B97D3/aug-cc-pVTZ
Calculated values were scaled by 0.9847.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.284
C4H10O Ethoxy ethane 20 A2 137 95 -42 1.436
C4H10O Ethoxy ethane 28 B1 126 101 -25 1.245
CH3CONH2 Acetamide 20 A 259 152 -107 1.707
CH3COOH Acetic acid 18 torsion A" 93 43 -50 2.170
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.312
C2H4+ Ethylene cation 4 torsion Au 84 -603 -687 -0.140
CHONH2 formamide 12 torsion A" 289 213 -76 1.358
CH3SCH3+ dimethyl sulfide cation 15 B1 172 122 -50 1.414
CH3COCl Acetyl Chloride 15 torsion A" 166 119 -47 1.392
C3F8 perfluoropropane 13 A2 276 220 -56 1.254
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.262
CH3COCH2CH3 2-Butanone 32 torsion A" 106 86 -20 1.235
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -66 -153 -1.319
CH3COOCH3 methyl acetate 27 torsion A" 110 -42 -152 -2.629
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.261
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 95 -27 1.285
C6H4O2 parabenzoquinone 30 B3u 109 85 -23 1.273
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 104 -29 1.279
C3H6O 2-Propen-1-ol 23 A 277 210 -67 1.322
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.760
CH2ClCHO chloroacetaldehyde 15 torsion A 27 40 13 0.682
CH2ClCHO chloroacetaldehyde 15 A" 59 170 111 0.348
C5H12 Pentane 23 A2 131 101 -30 1.295
CHSNH2 thioformamide 12 A" 393 322 -71 1.220
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 155 -38 1.246
C3F6 hexafluoropropene 21 A" 60 33 -27 1.802
C5H8 Cyclopentene 18 torsion A' 254 131 -123 1.940
C2H2N2O Furazan 15 B2 888 729 -159 1.219
C2H2N4 sym-tetrazine 18 B3u 254 152 -102 1.673
C4H6O2 2,3-Butanedione 9 Ag 614 491 -123 1.250
C4H6O2 2,3-Butanedione 16 torsion Au 48 33 -15 1.458
C4H6O2 2,3-Butanedione 21 torsion Bg 240 118 -122 2.035
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 973 -418 1.429
C5H12 Propane, 2,2-dimethyl- 12 T1 203 311 108 0.653
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.269
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.238
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.260
C2H3NO3 Oxamic acid 18 A" 745 609 -136 1.224
C2H3NO3 Oxamic acid 21 A" 162 55 -107 2.972
C3H6O Oxetane 18 B1 90 -12 -102 -7.453
C3H6O Oxetane 23 B2 1228 972 -256 1.264
HCNO fulminic acid 5 torsion Π 224 -199 -423 -1.124
CH3OC2H5 Ethane, methoxy- 29 A" 248 195 -53 1.273
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 648 -2430 4.748
C5H8 1,4-Pentadiene 16 A 137 293 156 0.468
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.339
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.339
C5H8 1,4-Pentadiene 31 B 721 590 -131 1.222
C5H8 1,4-Pentadiene 33 torsion B 331 94 -237 3.515
CH3ONO Methyl nitrite 9 A' 627 494 -133 1.269
CH3ONO Methyl nitrite 15 torsion A" 186 150 -36 1.240
C6H6 Benzvalene 10 A1 996 742 -254 1.342
C2F2 difluoroacetylene 4 Πg 270 205 -65 1.318
C6H10 2-Hexyne 25 A' 115 92 -23 1.256
C6H10 2-Hexyne 41 A" 88 69 -19 1.270
C3H7N Cyclopropylamine 12 A' 989 806 -183 1.227
H2CS- thioformaldehyde anion 4 B1 450 229 -221 1.967
NaOH sodium hydroxide 3 torsion Π 300 -94 -394 -3.208
CFCl2 dichlorofluoromethyl radical 2 A' 747 552 -195 1.352
CH3OO methylperoxy radical 12 torsion A" 170 123 -47 1.381
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.247
CH2OH Hydroxymethyl radical 9 torsion A 234 407 173 0.575
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 141 -123 1.866
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 94 -264 3.802
HCCN cyanomethylene 5 Π 129 -258 -387 -0.500
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.323
CH2Cl chloromethyl radical 4 B1 402 150 -252 2.673
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.301
HClO4 perchloric acid 12 A" 191 150 -41 1.274
BF3+ boron trifluoride cation 5 B2 1791 1091 -700 1.641
ClF3 Chlorine trifluoride 3 A1 328 260 -68 1.261
Cl2O Dichlorine monoxide 3 B2 686 553 -133 1.240
ZnCl Zinc monochloride 1 Σ 388 314 -73 1.234
ClSSCl Disulfur dichloride 5 B 461 370 -91 1.245
NCl3 nitrogen trichloride 3 E 642 499 -143 1.286
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.251
OClO- Chlorine dioxide anion 2 A1 418 334 -84 1.253
BCl3+ Boron Trichloride cation 3 E' 1104 804 -300 1.373
S8 Octasulfur 3 B1 411 305 -106 1.349
S8 Octasulfur 10 E3 437 350 -87 1.250
N2O4 Dinitrogen tetroxide 9 B2u 265 185 -80 1.429
N2O3 Dinitrogen trioxide 9 torsion A" 63 123 60 0.513
SF5 Sulfur pentafluoride 9 E 387 311 -76 1.244
C2 Carbon diatomic 1 Σg 1827 1330 -497 1.374
SiC2 Silicon dicarbide 3 B2 196 153 -43 1.284
C3 carbon trimer 3 Πu 63 44 -19 1.430
ClOOCl Dichlorine dioxide 5 B 653 529 -124 1.234
S3 Sulfur trimer 2 A1 281 559 278 0.503
HSSSH trisulfane 5 A' 240 193 -47 1.241
ScF Scandium monofluoride 1 Σ 728 553 -175 1.316
Br3- tribromide anion 2 Σu 214 173 -41 1.240
ClONO2 Chlorine nitrate 7 A' 273 216 -57 1.263
GeF Germanium monofluoride 1 Σ 809 602 -207 1.343
Cl3- trichloride anion 2 Σu 327 252 -75 1.297
B5H9 pentaborane9 13 B1 240 602 362 0.399
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 474 -126 1.266
B5H9 pentaborane9 22 E 1409 1035 -374 1.362
OPCl Phosphorus oxychloride 2 A' 308 454 146 0.679
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.745
H2OH2O water dimer 8 A' 103 147 44 0.700
F3- trifluoride anion 1 Σg 461 375 -86 1.228
F3- trifluoride anion 2 Σu 550 430 -120 1.279
H2POH Phosphinous acid 9 A" 375 248 -127 1.513
Mg2 Magnesium diatomic 1 Σg 48 96 49 0.497
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.384
BrONO2 Bromine nitrate 5 A' 564 455 -109 1.239
ZnCH3 Zinc monomethyl 3 A1 445 338 -107 1.318
ZnCH3 Zinc monomethyl 6 E 315 568 253 0.555
NH2NN+ hydrazoic acid, protonated 6 A' 489 350 -139 1.396
H2CNCN cyanamide, methylene 3 A' 2208 2962 754 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2178 557 0.744
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.452
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.587
AlNC Aluminum isocyanide 3 Π 100 72 -28 1.379
ZnCN Zinc monocyanide 2 Σ 418 336 -82 1.245
ZnCN Zinc monocyanide 3 Π 212 154 -58 1.373
BrONO Bromine nitrite 4 A' 420 282 -138 1.489
ZnCH2 Zinc methylene 3 A1 514 413 -101 1.244