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 B97D3/cc-pVTZ
Calculated values were scaled by 0.986.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.627
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.287
C4H10O Ethoxy ethane 20 A2 137 95 -42 1.444
C4H10O Ethoxy ethane 28 B1 126 100 -26 1.260
CH3CONH2 Acetamide 20 A 259 137 -121 1.884
CH3COOH Acetic acid 18 torsion A" 93 54 -39 1.711
CH3OH Methyl alcohol 12 torsion A" 200 297 97 0.673
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.324
C2H4+ Ethylene cation 4 torsion Au 84 -600 -684 -0.140
CHONH2 formamide 12 torsion A" 289 169 -119 1.704
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.446
CH3COCl Acetyl Chloride 15 torsion A" 166 121 -45 1.368
C3F8 perfluoropropane 13 A2 276 220 -56 1.255
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.297
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -61 -148 -1.437
CH3COOCH3 methyl acetate 27 torsion A" 110 -36 -146 -3.061
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.258
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.277
C6H4O2 parabenzoquinone 30 B3u 109 87 -21 1.240
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 105 -28 1.263
C3H6O 2-Propen-1-ol 23 A 277 216 -61 1.284
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.744
CH2ClCHO chloroacetaldehyde 15 torsion A 27 45 18 0.603
CH2ClCHO chloroacetaldehyde 15 A" 59 170 111 0.346
CH3OCHO methyl formate 18 torsion A" 130 106 -24 1.230
C5H12 Pentane 23 A2 131 104 -27 1.264
C3H2N2 Malononitrile 6 A1 167 137 -30 1.219
CHSNH2 thioformamide 12 A" 393 307 -86 1.280
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 157 -36 1.231
C3F6 hexafluoropropene 21 A" 60 31 -29 1.928
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.225
C5H8 Cyclopentene 18 torsion A' 254 129 -125 1.967
C2H2N4 sym-tetrazine 18 B3u 254 151 -103 1.683
C4H6O2 2,3-Butanedione 9 Ag 614 494 -120 1.244
C4H6O2 2,3-Butanedione 16 torsion Au 48 35 -13 1.380
C4H6O2 2,3-Butanedione 21 torsion Bg 240 115 -125 2.080
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 986 -405 1.411
C5H12 Propane, 2,2-dimethyl- 12 T1 203 313 110 0.649
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.268
C2H3NO3 Oxamic acid 16 A" 984 796 -188 1.237
C2H3NO3 Oxamic acid 17 A" 815 654 -161 1.247
C2H3NO3 Oxamic acid 21 A" 162 55 -107 2.945
C3H6O Oxetane 18 B1 90 35 -55 2.550
C3H6O Oxetane 23 B2 1228 977 -251 1.257
HCNO fulminic acid 5 torsion Π 224 -230 -454 -0.975
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.257
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 650 -2429 4.739
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.345
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.345
C5H8 1,4-Pentadiene 31 B 721 591 -130 1.220
C5H8 1,4-Pentadiene 33 torsion B 331 95 -236 3.488
CH3ONO Methyl nitrite 9 A' 627 500 -128 1.255
C6H6 Benzvalene 10 A1 996 745 -251 1.338
C2F2 difluoroacetylene 4 Πg 270 187 -83 1.440
C6H10 2-Hexyne 25 A' 115 93 -22 1.242
C6H10 2-Hexyne 41 A" 88 71 -17 1.243
H2CS- thioformaldehyde anion 4 B1 450 82 -368 5.494
NaOH sodium hydroxide 3 torsion Π 300 -147 -447 -2.044
CFCl2 dichlorofluoromethyl radical 2 A' 747 555 -192 1.346
C2H Ethynyl radical 3 torsion Π 372 1016 644 0.366
CH3OO methylperoxy radical 12 torsion A" 170 120 -50 1.422
CH2OH Hydroxymethyl radical 9 torsion A 234 416 182 0.563
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.816
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 94 -264 3.790
HCCN cyanomethylene 5 Π 129 -254 -383 -0.508
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.322
CH2Cl chloromethyl radical 4 B1 402 144 -258 2.783
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.302
HClO4 perchloric acid 12 A" 191 153 -38 1.252
BF3+ boron trifluoride cation 5 B2 1791 1093 -698 1.639
CaBr2 Calcium dibromide 3 Πu 72 16 -56 4.388
ClF3 Chlorine trifluoride 3 A1 328 262 -66 1.251
Cl2O Dichlorine monoxide 3 B2 686 552 -134 1.243
ZnCl Zinc monochloride 1 Σ 388 316 -72 1.228
ClSSCl Disulfur dichloride 5 B 461 373 -88 1.237
NCl3 nitrogen trichloride 3 E 642 500 -142 1.283
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.257
OClO- Chlorine dioxide anion 2 A1 418 328 -90 1.273
BCl3+ Boron Trichloride cation 3 E' 1104 807 -297 1.368
S8 Octasulfur 3 B1 411 304 -107 1.353
S8 Octasulfur 10 E3 437 350 -87 1.250
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.409
N2O3 Dinitrogen trioxide 9 torsion A" 63 127 64 0.495
SF5 Sulfur pentafluoride 9 E 387 316 -71 1.225
SiC2 Silicon dicarbide 3 B2 196 157 -39 1.248
C3 carbon trimer 3 Πu 63 49 -14 1.289
ClOOCl Dichlorine dioxide 1 A 750 1081 331 0.694
ClOOCl Dichlorine dioxide 5 B 653 527 -126 1.240
S3 Sulfur trimer 2 A1 281 560 279 0.501
HSSSH trisulfane 5 A' 240 194 -46 1.236
Br3- tribromide anion 2 Σu 214 174 -40 1.229
ClONO2 Chlorine nitrate 7 A' 273 218 -55 1.251
GeF Germanium monofluoride 1 Σ 809 615 -194 1.315
Cl3- trichloride anion 2 Σu 327 259 -68 1.265
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 778 -258 1.331
B5H9 pentaborane9 18 B2 600 475 -125 1.264
B5H9 pentaborane9 22 E 1409 1037 -372 1.359
AlP Aluminum monophosphide 1 Σ 457 17 -440 26.469
OPCl Phosphorus oxychloride 2 A' 308 456 148 0.675
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.738
F3- trifluoride anion 1 Σg 461 376 -85 1.226
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Mg2 Magnesium diatomic 1 Σg 48 97 49 0.496
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.382
BrONO2 Bromine nitrate 5 A' 564 462 -102 1.221
HNB hydrogen nitrogen boron 2 Σ 1830 1222 -607 1.497
HNB hydrogen nitrogen boron 3 Π 433 679 247 0.637
ZnCH3 Zinc monomethyl 3 A1 445 336 -109 1.323
ZnCH3 Zinc monomethyl 6 E 315 569 254 0.553
NH2NN+ hydrazoic acid, protonated 6 A' 489 329 -160 1.487
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2186 565 0.741
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.458
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.586
AlNC Aluminum isocyanide 3 Π 100 73 -27 1.361
ZnCN Zinc monocyanide 2 Σ 418 337 -81 1.239
ZnCN Zinc monocyanide 3 Π 212 157 -55 1.353
BrONO Bromine nitrite 4 A' 420 280 -140 1.502
ZnCH2 Zinc methylene 3 A1 514 413 -101 1.245