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 LSDA/6-311G*
Calculated values were scaled by 0.9837.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 359 159 0.557
C2H6O2S Dimethyl sulfone 20 B1 262 212 -50 1.236
CH2I2 Diiodomethane 3 A1 704 489 -215 1.441
CH2I2 Diiodomethane 4 A1 285 114 -171 2.494
CH2I2 Diiodomethane 7 B1 896 698 -198 1.283
CH2I2 Diiodomethane 9 B2 738 570 -168 1.294
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.254
CH3CH2CH2CH3 Butane 5 Ag 1442 417 -1025 3.455
CH3CH2CH2CH3 Butane 8 Ag 1151 830 -321 1.387
CH3CH2CH2CH3 Butane 36 Bu 271 2997 2726 0.090
C3H6O 2-Propen-1-ol 24 A 188 120 -68 1.569
C3F6 hexafluoropropene 13 A' 289 235 -54 1.230
C3F6 hexafluoropropene 21 A" 60 24 -36 2.463
CF3CHF2 pentafluoroethane 18 torsion A" 75 52 -23 1.451
NH2CN cyanamide 6 A' 487 398 -89 1.224
C4H6O2 2,3-Butanedione 13 Au 1111 886 -225 1.254
C4H6O2 2,3-Butanedione 16 torsion Au 48 32 -16 1.509
C4H6O2 2,3-Butanedione 21 torsion Bg 240 75 -165 3.198
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1042 -349 1.335
C5H12 Propane, 2,2-dimethyl- 12 T1 203 334 131 0.609
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.856
C3H6O Oxetane 18 B1 90 -9 -99 -9.640
C3O2 Carbon suboxide 7 Πu 61 94 33 0.646
HCNO fulminic acid 5 torsion Π 224 -107 -331 -2.095
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 641 -2438 4.803
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.285
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 183 -44 1.239
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 87 -30 1.352
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 157 -293 2.865
LiOH lithium hydroxide 3 Π 257 380 124 0.675
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.339
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.664
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.342
C2H Ethynyl radical 3 torsion Π 372 158 -214 2.354
CH3 Methyl radical 2 torsion A2" 606 491 -116 1.236
CH2OH Hydroxymethyl radical 9 torsion A 234 438 204 0.534
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 878 -258 1.294
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 160 -104 1.654
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 106 -252 3.393
HCCN cyanomethylene 5 Π 129 -106 -235 -1.214
C3H3 Propargyl radical 7 B1 490 395 -95 1.242
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.314
CH2Cl chloromethyl radical 4 B1 402 257 -145 1.564
C2Cl2 dichloroacetylene 4 Πg 333 251 -82 1.325
BF3+ boron trifluoride cation 5 B2 1791 1199 -592 1.494
SF4 Sulfur tetrafluoride 4 A1 228 186 -42 1.223
IF5 pentafluoroiodine 4 B1 276 221 -55 1.247
BrF3 Bromine trifluoride 3 A1 242 197 -45 1.226
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.283
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.251
ZnCl Zinc monochloride 1 Σ 388 288 -99 1.345
OClO- Chlorine dioxide anion 2 A1 418 318 -100 1.316
S8 Octasulfur 3 B1 411 315 -96 1.305
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
N2O3 Dinitrogen trioxide 9 torsion A" 63 154 91 0.409
SF5 Sulfur pentafluoride 3 A1 554 451 -103 1.227
SF5 Sulfur pentafluoride 9 E 387 302 -85 1.281
C3 carbon trimer 3 Πu 63 -81 -145 -0.778
ClOOCl Dichlorine dioxide 1 A 750 1212 462 0.619
HSSSH trisulfane 5 A' 240 192 -48 1.253
H3O+ hydronium cation 2 A1 954 558 -396 1.710
C2H4O4 Formic acid dimer 2 Ag 2949 2312 -637 1.275
C2H4O4 Formic acid dimer 24 Bu 268 385 117 0.696
ClOO chloroperoxy radical 3 A' 201 311 109 0.648
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.285
B4H10 Tetraborane(10) 11 A1 785 610 -175 1.286
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.807
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.659
B4H10 Tetraborane(10) 33 B2 1064 871 -193 1.222
B2H6 Diborane 14 B2u 369 251 -118 1.468
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 766 -270 1.353
B5H9 pentaborane9 22 E 1409 1012 -397 1.393
H2OH2O water dimer 6 A' 311 513 202 0.606
H2OH2O water dimer 7 A' 143 300 157 0.476
H2OH2O water dimer 10 A" 523 855 332 0.612
H2OH2O water dimer 11 A" 108 197 89 0.548
H2OH2O water dimer 12 A" 88 -126 -214 -0.698
H2POH Phosphinous acid 9 A" 375 249 -126 1.505
Mg2 Magnesium diatomic 1 Σg 48 118 70 0.405
ClOF3 Chlorine trifluoride oxide 5 A' 319 257 -62 1.243
ClOF3 Chlorine trifluoride oxide 6 A' 224 180 -44 1.247
ClOF3 Chlorine trifluoride oxide 9 A" 412 334 -78 1.233
ZnCH3 Zinc monomethyl 6 E 315 607 292 0.519
ONNO NO dimer 2 A1 239 414 175 0.578
ONNO NO dimer 3 A1 135 322 188 0.418
ONNO NO dimer 4 torsion A2 117 257 140 0.454
ONNO NO dimer 6 B2 429 698 269 0.615
ClONO chlorine nitrite 4 A' 406 329 -77 1.233
ClONO chlorine nitrite 5 A' 270 161 -109 1.672
HSO3 Hydroxysulfonyl radical 3 A 1296 1045 -251 1.240