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 B97D3/6-31G*
Calculated values were scaled by 0.9804.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.640
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.287
C4H10O Ethoxy ethane 20 A2 137 94 -43 1.458
C4H10O Ethoxy ethane 28 B1 126 102 -24 1.238
CH3CONH2 Acetamide 20 A 259 202 -57 1.284
CH3COOH Acetic acid 18 torsion A" 93 55 -38 1.685
CH3OH Methyl alcohol 12 torsion A" 200 342 142 0.585
C2H6O2S Dimethyl sulfone 13 A2 326 263 -63 1.238
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.269
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 307 93 0.696
C2H4+ Ethylene cation 4 torsion Au 84 -547 -631 -0.154
C2H2 Acetylene 4 Πg 612 446 -166 1.372
CHONH2 formamide 12 torsion A" 289 -57 -346 -5.075
CH3SCH3+ dimethyl sulfide cation 15 B1 172 115 -57 1.491
CH3COCl Acetyl Chloride 15 torsion A" 166 125 -41 1.331
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.368
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 55 -20 1.357
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -56 -143 -1.560
CH3COOCH3 methyl acetate 27 torsion A" 110 -19 -129 -5.923
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.274
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.731
CH2ClCHO chloroacetaldehyde 15 A" 59 165 106 0.357
C5H12 Pentane 23 A2 131 104 -27 1.264
C3H2N2 Malononitrile 6 A1 167 136 -31 1.228
CHSNH2 thioformamide 12 A" 393 268 -125 1.467
C2F4 Tetrafluoroethylene 7 B2g 508 410 -98 1.238
C3F6 hexafluoropropene 21 A" 60 8 -52 7.253
C5H8 Cyclopentene 18 torsion A' 254 135 -119 1.884
C2H4O3 trioxolane124 21 B 193 155 -38 1.245
C2H2N4 sym-tetrazine 18 B3u 254 145 -109 1.750
CH2NN diazomethane 6 B1 406 331 -75 1.227
CF3CHF2 pentafluoroethane 18 torsion A" 75 61 -14 1.225
C6F6 hexafluorobenzene 7 B2g 719 473 -246 1.520
NH2CN cyanamide 5 torsion A' 408 606 198 0.673
C4H6O2 2,3-Butanedione 9 Ag 614 494 -120 1.242
C4H6O2 2,3-Butanedione 21 torsion Bg 240 111 -129 2.159
C4H2 Diacetylene 8 Πu 630 506 -124 1.245
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1001 -390 1.390
F2CCCF2 tetrafluoroallene 11 E 90 68 -22 1.318
C5H12 Propane, 2,2-dimethyl- 12 T1 203 313 110 0.649
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.286
C2H3NO3 Oxamic acid 16 A" 984 777 -207 1.266
C2H3NO3 Oxamic acid 21 A" 162 58 -104 2.793
C3H6O Oxetane 18 B1 90 36 -54 2.511
C3H6O Oxetane 23 B2 1228 992 -236 1.238
C3O2 Carbon suboxide 7 Πu 61 119 58 0.513
HCNO fulminic acid 5 torsion Π 224 -237 -461 -0.945
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 653 -2425 4.712
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.346
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.346
C5H8 1,4-Pentadiene 31 B 721 584 -137 1.236
C5H8 1,4-Pentadiene 33 torsion B 331 94 -237 3.504
HCCCl Chloroacetylene 5 Π 326 250 -76 1.306
C6H6 Benzvalene 10 A1 996 744 -252 1.338
C2F2 difluoroacetylene 4 Πg 270 -94 -364 -2.885
C6H10 2-Hexyne 25 A' 115 92 -23 1.249
C6H10 2-Hexyne 41 A" 88 71 -17 1.242
H2CS- thioformaldehyde anion 4 B1 450 -227 -677 -1.985
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 245 -92 1.375
NaOH sodium hydroxide 3 torsion Π 300 -268 -568 -1.119
CFCl2 dichlorofluoromethyl radical 2 A' 747 562 -185 1.329
FCO+ Carbonyl fluoride cation 3 Π 650 525 -125 1.239
C2H Ethynyl radical 3 torsion Π 372 1058 686 0.351
CH3OO methylperoxy radical 12 torsion A" 170 134 -36 1.267
CH3 Methyl radical 2 torsion A2" 606 446 -161 1.360
CH2OH Hydroxymethyl radical 9 torsion A 234 446 212 0.525
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 872 -264 1.303
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 148 -116 1.779
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 97 -261 3.686
HCCN cyanomethylene 5 Π 129 -315 -444 -0.410
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.356
CH2Cl chloromethyl radical 4 B1 402 -143 -545 -2.815
HNC+ hydrogen isocyanide cation 3 Π 578 457 -121 1.264
C2Cl2 dichloroacetylene 4 Πg 333 193 -140 1.726
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.362
HClO4 perchloric acid 7 A' 548 445 -103 1.230
HClO4 perchloric acid 12 A" 191 151 -40 1.264
ClFO3 Perchloryl fluoride 6 E 405 321 -84 1.262
BF3+ boron trifluoride cation 5 B2 1791 1091 -700 1.642
SOCl2 thionyl chloride 4 A' 194 156 -38 1.242
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.261
F2SO Thionyl Fluoride 4 A' 378 307 -71 1.231
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.293
BeBr2 Beryllium bromide 3 Πu 207 342 135 0.605
BrF3 Bromine trifluoride 3 A1 242 194 -48 1.246
HSO3F Fluorosulfonic acid 11 A 390 318 -72 1.225
BrF5 bromine pentafluoride 3 A1 369 300 -69 1.229
ClF3 Chlorine trifluoride 3 A1 328 254 -74 1.293
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.251
Cl2O Dichlorine monoxide 3 B2 686 522 -164 1.315
SO2Cl2 Sulfuryl chloride 3 A1 408 328 -80 1.244
SO2Cl2 Sulfuryl chloride 7 B1 388 312 -76 1.243
ZnCl Zinc monochloride 1 Σ 388 312 -75 1.242
ClSSCl Disulfur dichloride 2 A 466 370 -96 1.260
ClSSCl Disulfur dichloride 5 B 461 355 -106 1.297
NCl3 nitrogen trichloride 3 E 642 477 -165 1.345
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.257
OClO- Chlorine dioxide anion 2 A1 418 318 -100 1.315
BCl3+ Boron Trichloride cation 3 E' 1104 813 -290 1.357
S8 Octasulfur 3 B1 411 275 -136 1.495
S8 Octasulfur 10 E3 437 329 -108 1.328
N2O4 Dinitrogen tetroxide 9 B2u 265 180 -85 1.476
N2O3 Dinitrogen trioxide 9 torsion A" 63 134 71 0.470
SF5 Sulfur pentafluoride 3 A1 554 440 -114 1.258
SF5 Sulfur pentafluoride 9 E 387 298 -89 1.297
C3O Tricarbon monoxide 5 Π 109 174 65 0.625
C2 Carbon diatomic 1 Σg 1827 1316 -512 1.389
SiC2 Silicon dicarbide 3 B2 196 148 -49 1.331
C3 carbon trimer 3 Πu 63 120 57 0.528
CaOH Calcium monohydroxide 3 Π 353 39 -314 9.078
ClOOCl Dichlorine dioxide 1 A 750 1171 421 0.640
ClOOCl Dichlorine dioxide 5 B 653 505 -148 1.292
ClOOCl Dichlorine dioxide 6 B 419 324 -94 1.290
S3 Sulfur trimer 2 A1 281 541 260 0.519
SiH2D2 silane-d2 6 B1 2183 1567 -616 1.393
SiH2D2 silane-d2 8 B2 1601 2168 567 0.738
SF5Cl sulfur chloropentafluoride 4 A1 404 324 -79 1.244
HSSSH trisulfane 5 A' 240 192 -48 1.250
ScF Scandium monofluoride 1 Σ 728 581 -147 1.253
ZnH2 Zinc hydride 3 Πu 633 480 -152 1.318
ClONO2 Chlorine nitrate 7 A' 273 218 -56 1.256
NH4 Ammonium radical 2 E 1581 1268 -313 1.247
GeF Germanium monofluoride 1 Σ 809 660 -149 1.226
BH3PH3 borane phosphine 12 E 447 365 -82 1.226
B5H9 pentaborane9 13 B1 240 605 365 0.397
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 477 -123 1.259
B5H9 pentaborane9 22 E 1409 1059 -350 1.331
OPCl Phosphorus oxychloride 2 A' 308 452 144 0.681
OPCl Phosphorus oxychloride 3 A' 492 277 -215 1.779
BrOBr Bromine oxide 3 B2 629 505 -124 1.246
H2OH2O water dimer 6 A' 311 477 166 0.652
H2OH2O water dimer 7 A' 143 225 82 0.637
H2OH2O water dimer 11 A" 108 184 76 0.586
H2OH2O water dimer 12 A" 88 -102 -190 -0.860
H2POH Phosphinous acid 9 A" 375 234 -141 1.603
Mg2 Magnesium diatomic 1 Σg 48 96 48 0.501
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.403
ClS2 Sulfur chloride 2 A' 450 353 -97 1.275
HNB hydrogen nitrogen boron 2 Σ 1830 1106 -724 1.654
HNB hydrogen nitrogen boron 3 Π 433 -609 -1041 -0.710
ZnCH3 Zinc monomethyl 6 E 315 590 275 0.534
NH2NN+ hydrazoic acid, protonated 6 A' 489 331 -158 1.478
H2CNCN cyanamide, methylene 3 A' 2208 2976 768 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2184 563 0.742
C2H3NO Nitrosoethylene 11 A' 490 330 -160 1.483
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.588
SSCl2 Thiothionyl chloride 5 A" 377 308 -69 1.225
ZnCN Zinc monocyanide 3 Π 212 -70 -282 -3.029
BrONO Bromine nitrite 4 A' 420 310 -110 1.353