return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 BLYP/6-31G**
Calculated values were scaled by 0.9923.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.631
CH3CONH2 Acetamide 20 A 259 136 -122 1.897
CH3COOH Acetic acid 18 A" 93 67 -26 1.389
CH3OH Methyl alcohol 12 A" 200 333 133 0.600
CH3COCH3 Acetone 12 A2 77 41 -36 1.863
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 275 -58 1.209
C2H6O2S Dimethyl sulfone 13 A2 326 259 -67 1.260
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.289
C2H4+ Ethylene cation 4 Au 84 -569 -653 -0.148
C2H2 Acetylene 4 Πg 612 457 -155 1.338
CHONH2 formamide 12 A" 289 80 -208 3.594
CH3COCl Acetyl Chloride 15 A" 166 128 -38 1.296
CH3NO2 Methane, nitro- 11 A" 1583 3082 1499 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.466
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.595
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.213
CH3COOCH3 methyl acetate 26 A" 136 104 -32 1.310
CH3COOCH3 methyl acetate 27 A" 110 18 -92 6.080
CF2CCl2 difluorodichloroethylene 7 B1 1327 532 -795 2.497
CF2CCl2 difluorodichloroethylene 8 B1 989 303 -686 3.265
CF2CCl2 difluorodichloroethylene 11 B2 564 431 -133 1.310
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.807
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 95 -23 1.237
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
CH3OCHO methyl formate 18 A" 130 98 -32 1.324
C2F4 Tetrafluoroethylene 7 B2g 508 404 -104 1.256
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.211
C5H8 Cyclopentene 18 A' 254 130 -124 1.953
C2H3N3 1H-1,2,4-Triazole 18 A" 640 506 -134 1.264
C2H4O3 trioxolane124 21 B 193 155 -38 1.248
C2H2N4 sym-tetrazine 18 B3u 254 157 -97 1.619
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 325 -884 3.720
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 391 -142 1.365
C6F6 hexafluorobenzene 7 B2g 715 461 -254 1.552
C6F6 hexafluorobenzene 8 B2g 243 174 -69 1.396
C6F6 hexafluorobenzene 20 E2u 175 129 -46 1.355
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.485
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.663
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.271
C2H3NO3 Oxamic acid 16 A" 984 770 -214 1.278
C2H3NO3 Oxamic acid 17 A" 815 665 -150 1.225
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.441
C3H6O Oxetane 18 B1 90 54 -36 1.678
C3H6O Oxetane 23 B2 1228 970 -258 1.265
C3O2 Carbon suboxide 7 Πu 61 134 73 0.456
HCNO fulminic acid 5 Π 224 -236 -460 -0.949
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
HCCCl Chloroacetylene 5 Π 326 255 -71 1.277
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.225
CH3ONO Methyl nitrite 15 A" 186 129 -57 1.441
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.211
C4H6O Cyclobutanone 12 A2 1163 913 -250 1.273
C4H6O Cyclobutanone 13 A2 909 601 -308 1.513
C4H6O Cyclobutanone 20 B1 63 3 -60 24.400
GeO2 Germanium dioxide 3 Πu 196 156 -40 1.255
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
CCl2 dichloromethylene 3 B2 758 626 -132 1.211
FCO+ Carbonyl fluoride cation 3 Π 650 517 -133 1.257
CH3OO methylperoxy radical 12 A" 170 128 -42 1.328
CH3 Methyl radical 2 A2" 606 457 -149 1.327
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.276
CH2OH Hydroxymethyl radical 9 A 234 443 209 0.528
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.307
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 159 -105 1.662
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.363
SO2F2 Sulfuryl fluoride 4 A1 385 315 -70 1.222
SO2F2 Sulfuryl fluoride 5 A2 388 316 -72 1.228
CH3CO Acetyl radical 4 A' 1420 3022 1602 0.470
OH- hydroxide anion 1 Σ 3738 3308 -430 1.130
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.308
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.688
HClO4 perchloric acid 6 A' 569 464 -105 1.226
HClO4 perchloric acid 7 A' 548 427 -121 1.283
HClO4 perchloric acid 8 A' 405 316 -89 1.282
HClO4 perchloric acid 10 A" 576 467 -109 1.235
HClO4 perchloric acid 11 A" 408 317 -91 1.286
HClO4 perchloric acid 12 A" 191 124 -67 1.534
ClFO3 Perchloryl fluoride 3 A1 549 433 -116 1.267
ClFO3 Perchloryl fluoride 5 E 589 472 -117 1.249
ClFO3 Perchloryl fluoride 6 E 405 306 -99 1.324
H2SO4 Sulfuric acid 7 A 379 312 -66 1.212
SOCl2 thionyl chloride 4 A' 194 148 -46 1.314
PCl3 Phosphorus trichloride 4 E 198 162 -36 1.219
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.257
F2SO Thionyl Fluoride 4 A' 378 298 -80 1.269
SF4 Sulfur tetrafluoride 3 A1 532 435 -97 1.224
SF4 Sulfur tetrafluoride 4 A1 228 168 -60 1.357
BrF3 Bromine trifluoride 3 A1 242 183 -59 1.324
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.254
HSO3F Fluorosulfonic acid 8 A 551 453 -98 1.215
HSO3F Fluorosulfonic acid 11 A 390 310 -80 1.257
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.280
BrF5 bromine pentafluoride 6 B2 281 179 -102 1.569
BrF5 bromine pentafluoride 8 E 415 326 -89 1.271
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.394
ClF3 Chlorine trifluoride 6 B2 442 334 -108 1.325
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.339
SO2Cl2 Sulfuryl chloride 3 A1 408 319 -89 1.277
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.279
SO2Cl2 Sulfuryl chloride 5 A2 282 232 -50 1.217
SO2Cl2 Sulfuryl chloride 7 B1 388 303 -85 1.279
S2Cl2 Disulfur dichloride 2 A 466 370 -96 1.258
S2Cl2 Disulfur dichloride 5 B 461 358 -103 1.286
NCl3 nitrogen trichloride 3 E 642 478 -164 1.344
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.519
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.278
S8 Octasulfur 3 B1 411 262 -149 1.567
S8 Octasulfur 10 E3 437 319 -118 1.371
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.534
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.229
SF5 Sulfur pentafluoride 3 A1 554 418 -135 1.323
SF5 Sulfur pentafluoride 8 E 525 414 -110 1.266
SF5 Sulfur pentafluoride 9 E 387 286 -101 1.354
C3 carbon trimer 3 Πu 63 170 107 0.372
CaOH Calcium monohydroxide 2 Σ 353 598 245 0.590
CaOH Calcium monohydroxide 3 Π 609 281 -328 2.167
Cu2 Copper dimer 1 Σg 265 407 143 0.649
S3- Sulfur trimer anion 3 B2 594 485 -109 1.225
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.262
SF5Cl sulfur chloropentafluoride 4 A1 402 320 -82 1.255
SF5Cl sulfur chloropentafluoride 5 B1 625 422 -203 1.480
SF5Cl sulfur chloropentafluoride 7 B2 505 279 -226 1.811
SF5Cl sulfur chloropentafluoride 11 E 397 217 -180 1.828
SF2 sulfur difluoride 2 A1 355 289 -66 1.230
ZnH2 Zinc hydride 3 Πu 633 471 -162 1.344
C2H4O4 Formic acid dimer 13 Au 1050 77 -973 13.700
ClONO2 Chlorine nitrate 7 A' 273 211 -62 1.294
BrOBr Bromine oxide 3 B2 629 497 -132 1.266
H2OH2O water dimer 6 A' 311 460 149 0.676
H2OH2O water dimer 7 A' 143 224 81 0.637
H2OH2O water dimer 11 A" 108 182 74 0.595
H2OH2O water dimer 12 A" 88 -113 -201 -0.780
H2POH Phosphinous acid 9 A" 375 223 -152 1.682
ClOF3 Chlorine trifluoride oxide 4 A' 482 376 -106 1.281
ClOF3 Chlorine trifluoride oxide 5 A' 319 247 -72 1.294
ClOF3 Chlorine trifluoride oxide 6 A' 224 161 -63 1.393
ClOF3 Chlorine trifluoride oxide 8 A" 499 408 -91 1.222
ClOF3 Chlorine trifluoride oxide 9 A" 412 324 -88 1.273
ClS2 Sulfur chloride 2 A' 450 353 -97 1.276
BrONO2 Bromine nitrate 5 A' 564 456 -108 1.236
HNB hydrogen nitrogen boron 3 Π 433 351 -82 1.233
ZnCH3 Zinc monomethyl 6 E 315 602 287 0.524
ClONO chlorine nitrite 4 A' 406 290 -116 1.399
ClONO chlorine nitrite 5 A' 270 155 -115 1.747
CH3BO Borane, methyloxo- 7 E 897 1428 531 0.628
HSO3 HOSO2 3 A 1296 1045 -252 1.241
HSO3 HOSO2 5 A 759 626 -133 1.213