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
C2H6O2S Dimethyl sulfone 13 A2 326 263 -63 1.238
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.269
CH2ClCHO chloroacetaldehyde 15 A" 59 165 106 0.357
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.274
CH3COOCH3 methyl acetate 27 torsion A" 110 -19 -129 -5.923
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -56 -143 -1.560
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 55 -20 1.357
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.368
CH3COCl Acetyl Chloride 15 torsion A" 166 125 -41 1.331
CH3SCH3+ dimethyl sulfide cation 15 B1 172 115 -57 1.491
CHONH2 formamide 12 torsion A" 289 -57 -346 -5.075
C2H2 Acetylene 4 Πg 612 446 -166 1.372
C2H4+ Ethylene cation 4 torsion Au 84 -547 -631 -0.154
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 307 93 0.696
CH3OH Methyl alcohol 12 torsion A" 200 342 142 0.585
CH3COOH Acetic acid 18 torsion A" 93 55 -38 1.685
CH3CONH2 Acetamide 20 A 259 202 -57 1.284
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
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.640
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.731
C3O2 Carbon suboxide 7 Πu 61 119 58 0.513
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
H2CS- thioformaldehyde anion 4 B1 450 -227 -677 -1.985
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
HCNO fulminic acid 5 torsion Π 224 -237 -461 -0.945
CH3 Methyl radical 2 torsion A2" 606 446 -161 1.360
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
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
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
ZnCl Zinc monochloride 1 Σ 388 312 -75 1.242
SO2Cl2 Sulfuryl chloride 3 A1 408 328 -80 1.244
SO2Cl2 Sulfuryl chloride 7 B1 388 312 -76 1.243
Cl2O Dichlorine monoxide 3 B2 686 522 -164 1.315
ClF3 Chlorine trifluoride 3 A1 328 254 -74 1.293
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.251
BrF5 bromine pentafluoride 3 A1 369 300 -69 1.229
HSO3F Fluorosulfonic acid 11 A 390 318 -72 1.225
BrF3 Bromine trifluoride 3 A1 242 194 -48 1.246
BeBr2 Beryllium bromide 3 Πu 207 342 135 0.605
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.293
F2SO Thionyl Fluoride 4 A' 378 307 -71 1.231
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.261
SOCl2 thionyl chloride 4 A' 194 156 -38 1.242
BF3+ boron trifluoride cation 5 B2 1791 1091 -700 1.642
ClFO3 Perchloryl fluoride 6 E 405 321 -84 1.262
HClO4 perchloric acid 7 A' 548 445 -103 1.230
HClO4 perchloric acid 12 A" 191 151 -40 1.264
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.362
C2Cl2 dichloroacetylene 4 Πg 333 193 -140 1.726
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
Mg2 Magnesium diatomic 1 Σg 48 96 48 0.501
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
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