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 PBEPBE/Def2TZVPP
Calculated values were scaled by 0.9879.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.622
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.294
C4H10O Ethoxy ethane 20 A2 137 108 -29 1.274
C4H10O Ethoxy ethane 28 B1 126 103 -23 1.227
CH3CONH2 Acetamide 20 A 259 162 -97 1.597
CH3COOH Acetic acid 18 torsion A" 93 60 -33 1.554
CH3OH Methyl alcohol 12 torsion A" 200 288 88 0.694
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.288
C2H4+ Ethylene cation 4 torsion Au 84 -643 -727 -0.131
CH2I2 Diiodomethane 3 A1 704 473 -231 1.487
CH2I2 Diiodomethane 4 A1 285 110 -175 2.581
CH2I2 Diiodomethane 7 B1 896 690 -206 1.299
CH2I2 Diiodomethane 9 B2 738 547 -191 1.348
CHONH2 formamide 12 torsion A" 289 217 -71 1.329
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.468
CH3COCl Acetyl Chloride 15 torsion A" 166 128 -38 1.299
C3F8 perfluoropropane 13 A2 276 215 -61 1.284
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -35 -122 -2.517
CH3COOCH3 methyl acetate 27 torsion A" 110 -27 -137 -4.020
C2Br4 tetrabromoethene 4 Au 66 54 -12 1.226
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.248
C6H4O2 parabenzoquinone 30 B3u 109 88 -20 1.228
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 74 -17 1.235
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.673
CH2ClCHO chloroacetaldehyde 15 torsion A 27 47 20 0.576
CH2ClCHO chloroacetaldehyde 15 A" 59 181 122 0.327
CH3OCHO methyl formate 18 torsion A" 130 107 -23 1.218
C3F6 hexafluoropropene 21 A" 60 36 -24 1.664
C5H8 Cyclopentene 18 torsion A' 254 136 -118 1.865
C4H4N2 Pyridazine 13 A2 421 344 -77 1.223
C2H2N4 sym-tetrazine 18 B3u 254 116 -138 2.180
C4H6O2 2,3-Butanedione 9 Ag 614 494 -120 1.244
C4H6O2 2,3-Butanedione 13 Au 1111 896 -215 1.239
C4H6O2 2,3-Butanedione 21 torsion Bg 240 101 -139 2.377
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 994 -397 1.399
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.287
C2H3NO3 Oxamic acid 16 A" 984 792 -192 1.242
C2H3NO3 Oxamic acid 17 A" 815 655 -160 1.244
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.560
C3H6O Oxetane 12 A2 986 805 -181 1.225
C3H6O Oxetane 18 B1 90 -9 -99 -10.298
C3H6O Oxetane 23 B2 1228 992 -236 1.238
HCNO fulminic acid 5 torsion Π 224 -178 -402 -1.261
CH3OC2H5 Ethane, methoxy- 29 A" 248 201 -47 1.232
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 649 -2430 4.743
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
C5H8 1,4-Pentadiene 31 B 721 590 -131 1.222
C5H8 1,4-Pentadiene 33 torsion B 331 101 -230 3.277
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.283
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.230
CH3ONO Methyl nitrite 15 torsion A" 186 139 -47 1.337
C2F2 difluoroacetylene 4 Πg 270 201 -69 1.341
C3H7N Cyclopropylamine 12 A' 989 806 -183 1.227
H2CS- thioformaldehyde anion 4 B1 450 220 -230 2.048
NaOH sodium hydroxide 3 torsion Π 300 -137 -437 -2.196
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.309
CFCl2 dichlorofluoromethyl radical 2 A' 747 569 -178 1.314
C2H Ethynyl radical 3 torsion Π 372 -284 -655 -1.310
CH3OO methylperoxy radical 12 torsion A" 170 124 -46 1.370
CH2OH Hydroxymethyl radical 9 torsion A 234 406 172 0.576
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.310
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 154 -110 1.710
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 102 -256 3.508
HCCN cyanomethylene 5 Π 129 -231 -360 -0.557
C4H6 Methylenecyclopropane 17 B1 360 278 -82 1.294
CH2Cl chloromethyl radical 4 B1 402 243 -159 1.652
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.275
BF3+ boron trifluoride cation 5 B2 1791 1125 -666 1.591
CaBr2 Calcium dibromide 3 Πu 72 19 -53 3.875
BCl3+ Boron Trichloride cation 3 E' 1104 846 -257 1.304
N2O4 Dinitrogen tetroxide 9 B2u 265 190 -75 1.395
N2O3 Dinitrogen trioxide 9 torsion A" 63 130 67 0.485
SF5 Sulfur pentafluoride 9 E 387 318 -70 1.219
Li2O dilithium oxide 3 Πu 112 88 -23 1.263
C2 Carbon diatomic 1 Σg 1827 1333 -494 1.371
C3 carbon trimer 3 Πu 63 45 -19 1.418
C4 Carbon tetramer 4 Πg 323 232 -91 1.390
S3 Sulfur trimer 2 A1 281 576 295 0.488
XeF4 Xenon tetrafluoride 5 B2u 216 146 -70 1.484
HSSSH trisulfane 5 A' 240 196 -44 1.223
N(SiH3)3 trisilylamine 18 E' 190 155 -35 1.228
ClONO2 Chlorine nitrate 7 A' 273 220 -54 1.244
GeF Germanium monofluoride 1 Σ 809 624 -185 1.297
ClOO chloroperoxy radical 3 A' 201 292 91 0.689
B4H10 Tetraborane(10) 7 A1 1145 934 -211 1.226
B4H10 Tetraborane(10) 10 A1 827 642 -185 1.288
B4H10 Tetraborane(10) 11 A1 785 578 -207 1.359
B4H10 Tetraborane(10) 12 A1 559 198 -361 2.824
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.635
B4H10 Tetraborane(10) 36 B2 236 343 107 0.688
BH3PH3 borane phosphine 12 E 447 367 -80 1.217
B2H6 Diborane 14 B2u 369 303 -65 1.216
B5H9 pentaborane9 13 B1 240 601 361 0.400
B5H9 pentaborane9 16 B2 1036 773 -263 1.341
B5H9 pentaborane9 18 B2 600 474 -126 1.266
B5H9 pentaborane9 22 E 1409 1017 -392 1.386
AlP Aluminum monophosphide 1 Σ 457 677 220 0.675
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.646
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.718
H2OH2O water dimer 8 A' 103 156 53 0.660
H2POH Phosphinous acid 9 A" 375 254 -121 1.476
Mg2 Magnesium diatomic 1 Σg 48 99 51 0.484
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.378
ZnCH3 Zinc monomethyl 6 E 315 569 254 0.554
NH2NN+ hydrazoic acid, protonated 6 A' 489 287 -202 1.705
H2CNCN cyanamide, methylene 3 A' 2208 2956 748 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2179 558 0.744
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.480
SNO Nitrogen oxide sulfide 3 A' 792 495 -297 1.600
INO Nitrosyl iodide 2 A' 216 496 280 0.435
INO Nitrosyl iodide 3 A' 470 232 -238 2.025
AlNC Aluminum isocyanide 3 Π 100 79 -21 1.264
ClONO chlorine nitrite 4 A' 406 286 -120 1.422
ClONO chlorine nitrite 5 A' 270 153 -117 1.762
BrONO Bromine nitrite 4 A' 420 299 -121 1.404
HSO3 Hydroxysulfonyl radical 3 A 1296 1057 -239 1.226