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/cc-pVDZ
Calculated values were scaled by 1.0016.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.628
CH3COOH Acetic acid 18 A" 93 63 -30 1.480
CH3OH Methyl alcohol 12 A" 200 335 135 0.596
CH3COCH3 Acetone 12 A2 77 29 -48 2.620
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 551 -121 1.220
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 256 -52 1.201
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 571 -124 1.218
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 274 -59 1.216
C2H6O2S Dimethyl sulfone 7 A1 703 580 -123 1.213
C2H6O2S Dimethyl sulfone 9 A1 294 243 -51 1.209
C2H6O2S Dimethyl sulfone 13 A2 326 255 -71 1.280
C2H6O2S Dimethyl sulfone 19 B1 396 315 -81 1.256
C2H6O2S Dimethyl sulfone 20 B1 262 189 -73 1.387
C2H6O2S Dimethyl sulfone 26 B2 771 642 -129 1.202
C2H4+ Ethylene cation 4 Au 84 -598 -682 -0.141
CHONH2 formamide 12 A" 289 -40 -328 -7.287
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.213
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.464
C2F6 hexafluoroethane 4 A1u 68 41 -27 1.646
C3F8 perfluoropropane 13 A2 276 210 -66 1.314
CH3COOCH3 methyl acetate 26 A" 136 111 -25 1.231
CH3COOCH3 methyl acetate 27 A" 110 12 -98 9.448
CF2CCl2 difluorodichloroethylene 7 B1 1327 547 -780 2.428
CF2CCl2 difluorodichloroethylene 8 B1 989 304 -685 3.256
CF2CCl2 difluorodichloroethylene 11 B2 564 433 -131 1.303
CF2CCl2 difluorodichloroethylene 12 B2 323 175 -148 1.847
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 97 -21 1.211
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.679
CH3OCHO methyl formate 18 A" 130 101 -29 1.289
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.215
C2Cl4 Tetrachloroethylene 4 Au 110 92 -18 1.201
C5H8 Cyclopentene 18 A' 254 140 -114 1.809
C2H3N3 1H-1,2,4-Triazole 18 A" 640 525 -115 1.219
C2H2N4 sym-tetrazine 18 B3u 254 163 -91 1.554
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 332 -877 3.637
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 394 -139 1.353
CF3CN Acetonitrile, trifluoro- 4 A1 522 2280 1758 0.229
C6F6 hexafluorobenzene 8 B2g 243 177 -66 1.369
C6F6 hexafluorobenzene 20 E2u 175 130 -45 1.350
NH2CN cyanamide 5 A' 408 643 235 0.634
C4H6O2 2,3-Butanedione 9 Ag 614 500 -114 1.227
C4H6O2 2,3-Butanedione 13 Au 1111 913 -198 1.216
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.445
C5H12 Propane, 2,2-dimethyl- 3 A1 733 2955 2222 0.248
C5H12 Propane, 2,2-dimethyl- 6 E 1451 3013 1562 0.482
C5H12 Propane, 2,2-dimethyl- 7 E 999 1426 427 0.700
C5H12 Propane, 2,2-dimethyl- 8 E 335 1053 718 0.318
C5H12 Propane, 2,2-dimethyl- 10 T1 1461 3012 1551 0.485
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.666
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 16 A" 984 797 -187 1.235
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.215
C2H3NO3 Oxamic acid 20 A" 315 258 -57 1.219
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.258
C3H6O Oxetane 12 A2 986 815 -171 1.209
C3H6O Oxetane 18 B1 90 51 -39 1.760
C3H6O Oxetane 23 B2 1228 976 -252 1.258
C3O2 Carbon suboxide 7 Πu 61 100 39 0.613
HCNO fulminic acid 5 Π 224 -289 -514 -0.774
C5H8 1,4-Pentadiene 16 A 137 292 155 0.468
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
CH3ONO Methyl nitrite 9 A' 627 500 -127 1.255
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.471
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.212
C2F2 difluoroacetylene 4 Πg 270 130 -140 2.070
C4H6O Cyclobutanone 12 A2 1163 910 -253 1.278
C4H6O Cyclobutanone 13 A2 909 590 -319 1.541
C4H6O Cyclobutanone 20 B1 63 20 -43 3.077
SiF2+ Silicon difluoride cation 2 A1 350 246 -104 1.423
SiF2 Silicon difluoride 2 A1 278 227 -51 1.224
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.298
FCO+ Carbonyl fluoride cation 3 Π 650 533 -117 1.220
CH3OO methylperoxy radical 12 A" 170 134 -36 1.272
CH3 Methyl radical 2 A2" 606 465 -141 1.304
C4H9N Cyclobutylamine 21 A' 174 110 -64 1.586
SF6 Sulfur Hexafluoride 5 T2g 525 434 -91 1.209
CH2OH Hydroxymethyl radical 9 A 234 451 217 0.519
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 875 -261 1.298
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 161 -103 1.642
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.383
SO2F2 Sulfuryl fluoride 3 A1 544 447 -97 1.218
SO2F2 Sulfuryl fluoride 4 A1 385 305 -80 1.260
SO2F2 Sulfuryl fluoride 5 A2 388 310 -78 1.251
SO2F2 Sulfuryl fluoride 7 B1 539 439 -100 1.228
SO2F2 Sulfuryl fluoride 9 B2 553 443 -110 1.248
CH3CO Acetyl radical 4 A' 1420 3034 1614 0.468
OH- hydroxide anion 1 Σ 3738 3124 -614 1.197
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
HClO4 perchloric acid 4 A' 1038 861 -177 1.205
HClO4 perchloric acid 5 A' 711 592 -119 1.202
HClO4 perchloric acid 6 A' 569 451 -118 1.261
HClO4 perchloric acid 7 A' 548 421 -127 1.300
HClO4 perchloric acid 8 A' 405 311 -94 1.303
HClO4 perchloric acid 10 A" 576 452 -124 1.273
HClO4 perchloric acid 11 A" 408 315 -93 1.293
HClO4 perchloric acid 12 A" 191 121 -70 1.583
ClFO3 Perchloryl fluoride 1 A1 1061 873 -188 1.215
ClFO3 Perchloryl fluoride 3 A1 549 425 -124 1.292
ClFO3 Perchloryl fluoride 4 E 1315 1083 -232 1.214
ClFO3 Perchloryl fluoride 5 E 589 459 -130 1.284
ClFO3 Perchloryl fluoride 6 E 405 301 -104 1.346
PF5 Phosphorus pentafluoride 7 E' 174 137 -37 1.271
H2SO4 Sulfuric acid 4 A 831 681 -150 1.220
H2SO4 Sulfuric acid 5 A 548 448 -100 1.223
H2SO4 Sulfuric acid 7 A 379 310 -69 1.223
H2SO4 Sulfuric acid 13 B 558 458 -100 1.218
H2SO4 Sulfuric acid 14 B 506 418 -88 1.212
SOCl2 thionyl chloride 3 A' 344 285 -59 1.208
SOCl2 thionyl chloride 4 A' 194 146 -48 1.331
PCl3 Phosphorus trichloride 4 E 198 163 -35 1.217
F2SO Thionyl Fluoride 3 A' 530 432 -99 1.229
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.326
SF4 Sulfur tetrafluoride 3 A1 532 421 -111 1.265
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.259
SF4 Sulfur tetrafluoride 7 B1 353 279 -74 1.267
BrF3 Bromine trifluoride 3 A1 242 173 -69 1.395
BrF3 Bromine trifluoride 6 B2 350 270 -80 1.297
HSO3F Fluorosulfonic acid 7 A 562 455 -107 1.236
HSO3F Fluorosulfonic acid 8 A 551 441 -110 1.251
HSO3F Fluorosulfonic acid 9 A 518 428 -90 1.209
HSO3F Fluorosulfonic acid 11 A 390 306 -84 1.276
FNO3 Fluorine nitrate 7 A' 303 251 -52 1.209
ClF3 Chlorine trifluoride 1 A1 752 611 -141 1.231
ClF3 Chlorine trifluoride 3 A1 328 211 -117 1.555
ClF3 Chlorine trifluoride 6 B2 442 311 -131 1.420
Cl2O Dichlorine monoxide 3 B2 686 517 -169 1.327
SO2Cl2 Sulfuryl chloride 3 A1 408 316 -92 1.292
SO2Cl2 Sulfuryl chloride 4 A1 218 167 -51 1.306
SO2Cl2 Sulfuryl chloride 5 A2 282 227 -55 1.244
SO2Cl2 Sulfuryl chloride 7 B1 388 300 -88 1.293
SO2Cl2 Sulfuryl chloride 9 B2 362 299 -63 1.211
BrOCl BrOCl 1 A' 676 561 -115 1.204
S2Cl2 Disulfur dichloride 2 A 466 384 -82 1.215
S2Cl2 Disulfur dichloride 5 B 461 373 -88 1.237
NCl3 nitrogen trichloride 3 E 642 491 -151 1.308
PCl5 Phosphorus pentachloride 2 A1' 370 251 -119 1.472
PCl5 Phosphorus pentachloride 5 E' 592 493 -99 1.201
PCl5 Phosphorus pentachloride 7 E' 100 73 -27 1.369
OClO Chlorine dioxide 1 A1 946 786 -160 1.203
OClO Chlorine dioxide 2 A1 448 365 -83 1.227
OClO Chlorine dioxide 3 B2 1110 881 -230 1.261
S8 Octasulfur 3 B1 411 264 -147 1.557
S8 Octasulfur 10 E3 437 324 -113 1.349
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.532
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.441
SCl2 Sulfur dichloride 3 B2 535 443 -92 1.207
SF5 Sulfur pentafluoride 3 A1 554 409 -145 1.353
SF5 Sulfur pentafluoride 8 E 525 407 -118 1.290
SF5 Sulfur pentafluoride 9 E 387 285 -102 1.358
C3 carbon trimer 3 Πu 63 161 98 0.393
S3- Sulfur trimer anion 3 B2 594 488 -107 1.219
F3PO Phosphoryl fluoride 5 E 482 400 -82 1.206
SiH- silicon monohydride anion 1 Σ 2175 1690 -485 1.287
SF5Cl sulfur chloropentafluoride 4 A1 402 330 -72 1.218
SF5Cl sulfur chloropentafluoride 5 B1 625 417 -208 1.500
SF5Cl sulfur chloropentafluoride 7 B2 505 284 -221 1.779
SF5Cl sulfur chloropentafluoride 10 E 441 367 -74 1.202
SF5Cl sulfur chloropentafluoride 11 E 397 222 -175 1.787
SF2 sulfur difluoride 2 A1 355 291 -64 1.221
C2H4O4 Formic acid dimer 13 Au 1050 81 -969 13.038
ClONO2 Chlorine nitrate 7 A' 273 210 -63 1.301
BrOBr Bromine oxide 3 B2 629 497 -132 1.265
H2OH2O water dimer 7 A' 143 215 72 0.664
H2OH2O water dimer 11 A" 108 201 93 0.536
H2OH2O water dimer 12 A" 88 -127 -215 -0.690
H2POH Phosphinous acid 9 A" 375 208 -168 1.808
ClOF3 Chlorine trifluoride oxide 4 A' 482 357 -125 1.349
ClOF3 Chlorine trifluoride oxide 5 A' 319 228 -91 1.400
ClOF3 Chlorine trifluoride oxide 6 A' 224 158 -66 1.420
ClOF3 Chlorine trifluoride oxide 8 A" 499 397 -102 1.255
ClOF3 Chlorine trifluoride oxide 9 A" 412 290 -122 1.419
ClS2 Sulfur chloride 2 A' 450 367 -83 1.225
BrONO2 Bromine nitrate 5 A' 564 459 -105 1.230
HNB hydrogen nitrogen boron 3 Π 433 348 -84 1.242
ClONO chlorine nitrite 4 A' 406 317 -89 1.282
ClONO chlorine nitrite 5 A' 270 154 -116 1.752
CH3BO Borane, methyloxo- 7 E 897 1393 496 0.644
HSO3 HOSO2 3 A 1296 1025 -271 1.265
HSO3 HOSO2 5 A 759 618 -141 1.228
HSO3 HOSO2 6 A 538 443 -96 1.216