return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 CCD/3-21G
Calculated values were scaled by 0.9723.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 364 164 0.549
C2H4+ Ethylene cation 4 Au 84 -203 -287 -0.414
HCN+ hydrogen cyanide cation 1 Σ 3050 3617 567 0.843
HCN+ hydrogen cyanide cation 2 Σ 1800 2809 1009 0.641
CH3SH+ Methanethiol cation 8 A' 687 531 -156 1.294
HNCO Isocyanic acid 4 A' 777 582 -195 1.335
C3F8 perfluoropropane 13 A2 276 206 -70 1.339
C10H8 naphthalene 27 B2g 770 603 -167 1.277
C3H6O 2-Propen-1-ol 22 A 377 305 -72 1.237
C3H6O 2-Propen-1-ol 24 A 188 91 -97 2.064
C5H8 Cyclopentene 18 A' 254 116 -138 2.189
CH2N4 1H-Tetrazole 11 A' 925 744 -181 1.244
C2H2N4 sym-tetrazine 13 B2u 883 484 -399 1.823
SiC silicon monocarbide 1 Σ 965 775 -190 1.245
C4H6O2 2,3-Butanedione 16 Au 48 79 31 0.607
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.247
C4H2 Diacetylene 7 Πg 482 -647 -1129 -0.745
C4H2 Diacetylene 9 Πu 231 134 -97 1.722
F2CCCF2 tetrafluoroallene 11 E 90 73 -17 1.239
C2H3NO3 Oxamic acid 3 A' 2600 3450 850 0.754
C2H3NO3 Oxamic acid 15 A' 328 265 -63 1.236
C2H3NO3 Oxamic acid 17 A" 815 630 -185 1.294
C2H3NO3 Oxamic acid 18 A" 745 599 -146 1.245
C2H3NO3 Oxamic acid 21 A" 162 109 -53 1.489
C3H6O Oxetane 23 B2 1228 956 -272 1.284
HCNO fulminic acid 3 Σ 1254 996 -258 1.259
HCNO fulminic acid 5 Π 224 497 272 0.451
Zn(CH3)2 dimethyl zinc 11 E' 134 -90 -224 -1.485
C5H8 1,4-Pentadiene 16 A 137 299 162 0.458
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.283
CH3SSCH3 Disulfide, dimethyl 10 A 509 395 -114 1.290
CH3SSCH3 Disulfide, dimethyl 11 A 240 188 -52 1.274
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.590
CH3SSCH3 Disulfide, dimethyl 23 B 274 221 -53 1.241
C6H8 1,4-Cyclohexadiene 19 B1u 108 80 -28 1.347
H2CS- thioformaldehyde anion 4 B1 450 -72 -522 -6.213
GeO2 Germanium dioxide 3 Πu 196 -115 -311 -1.695
FCN Cyanogen fluoride 3 Π 451 365 -86 1.235
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 227 83 0.636
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.341
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.559
CCl2 dichloromethylene 1 A1 730 579 -151 1.262
CCl2 dichloromethylene 2 A1 335 266 -69 1.260
CCl2 dichloromethylene 3 B2 758 557 -201 1.361
CFCl chlorofluoromethylene 2 A' 753 598 -155 1.258
CFCl chlorofluoromethylene 3 A' 447 337 -110 1.325
FCO+ Carbonyl fluoride cation 3 Π 650 472 -178 1.378
C2H Ethynyl radical 3 Π 372 747 375 0.497
CH3 Methyl radical 2 A2" 606 435 -172 1.396
SF6 Sulfur Hexafluoride 4 T1u 616 474 -141 1.298
SF6 Sulfur Hexafluoride 5 T2g 525 401 -124 1.310
SF6 Sulfur Hexafluoride 6 T2u 347 264 -83 1.316
COHCl Formyl chloride 5 A' 457 370 -87 1.236
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.565
HCCN cyanomethylene 5 Π 129 -207 -336 -0.622
SO2F2 Sulfuryl fluoride 3 A1 544 424 -120 1.284
SO2F2 Sulfuryl fluoride 4 A1 385 292 -93 1.320
SO2F2 Sulfuryl fluoride 5 A2 388 288 -100 1.346
SO2F2 Sulfuryl fluoride 7 B1 539 375 -164 1.436
SO2F2 Sulfuryl fluoride 8 B2 1502 1200 -302 1.251
SO2F2 Sulfuryl fluoride 9 B2 553 414 -139 1.334
H2CCCCH2 Butatriene 10 B2g 544 283 -261 1.923
H2CCCCH2 Butatriene 16 B3g 330 255 -75 1.296
CH3SO2NH2 methanesulfonamide 12 A' 533 413 -120 1.289
CH3SO2NH2 methanesulfonamide 13 A' 493 349 -144 1.413
CH3SO2NH2 methanesulfonamide 14 A' 318 254 -64 1.253
CH3SO2NH2 methanesulfonamide 21 A" 429 307 -122 1.396
OH- hydroxide anion 1 Σ 3738 2589 -1149 1.444
OH Hydroxyl radical 1 Σ 3738 3187 -551 1.173
CCl+ carbon monochloride cation 1 Σ 1175 904 -271 1.299
CH2CHO Vinyloxy radical 10 A" 703 1009 306 0.697
CH2CHO Vinyloxy radical 11 A" 557 799 242 0.697
I2+ Iodine diatomic cation 1 Σg 240 175 -65 1.370
C2Cl2 dichloroacetylene 4 Πg 333 579 246 0.576
HClO4 perchloric acid 3 A' 1180 779 -401 1.516
HClO4 perchloric acid 4 A' 1038 617 -421 1.682
HClO4 perchloric acid 5 A' 711 522 -189 1.361
HClO4 perchloric acid 6 A' 569 345 -224 1.651
HClO4 perchloric acid 7 A' 548 315 -233 1.739
HClO4 perchloric acid 8 A' 405 234 -171 1.733
HClO4 perchloric acid 9 A" 1242 789 -453 1.575
HClO4 perchloric acid 10 A" 576 356 -220 1.620
HClO4 perchloric acid 11 A" 408 259 -149 1.572
HClO4 perchloric acid 12 A" 191 -244 -435 -0.783
HF Hydrogen fluoride 1 Σ 4138 3612 -527 1.146
SOCl2 thionyl chloride 2 A' 492 346 -146 1.420
SOCl2 thionyl chloride 3 A' 344 237 -107 1.449
SOCl2 thionyl chloride 4 A' 194 107 -87 1.805
SOCl2 thionyl chloride 5 A" 455 345 -110 1.320
SOCl2 thionyl chloride 6 A" 284 195 -89 1.458
H2O2 Hydrogen peroxide 4 A 371 121 -250 3.057
O2+ diatomic oxygen cation 1 Σg 1906 1281 -625 1.488
O2 Oxygen diatomic 1 Σg 1484 1195 -288 1.241
Cl2 Chlorine diatomic 1 Σg 560 407 -152 1.374
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.237
F2SO Thionyl Fluoride 4 A' 378 297 -81 1.274
F2SO Thionyl Fluoride 6 A" 393 314 -79 1.251
FOOF Perfluoroperoxide 1 A 1210 897 -313 1.349
FOOF Perfluoroperoxide 4 A 202 131 -71 1.543
FOOF Perfluoroperoxide 5 B 614 906 292 0.678
SF4 Sulfur tetrafluoride 4 A1 228 127 -101 1.794
BeF2 Beryllium fluoride 3 Πu 343 268 -75 1.279
IBr Iodine monobromide 1 Σ 269 212 -57 1.267
SiBr4 Silicon tetrabromide 1 A1 249 200 -49 1.244
ClF+ clorine monofluoride cation 1 Σ 870 1557 687 0.559
ClF3 Chlorine trifluoride 1 A1 752 541 -211 1.390
ClF3 Chlorine trifluoride 2 A1 529 400 -129 1.322
ClF3 Chlorine trifluoride 3 A1 328 261 -67 1.256
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.420
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.356
ICl Iodine monochloride 1 Σ 384 302 -82 1.272
N2O Nitrous oxide 2 Σ 1298 1047 -251 1.240
N2O Nitrous oxide 3 Π 596 464 -132 1.285
S2Cl2 Disulfur dichloride 1 A 546 388 -158 1.405
S2Cl2 Disulfur dichloride 2 A 466 359 -107 1.297
S2Cl2 Disulfur dichloride 3 A 202 133 -69 1.515
S2Cl2 Disulfur dichloride 4 A 95 59 -36 1.619
S2Cl2 Disulfur dichloride 6 B 244 163 -81 1.494
O3 Ozone 3 B2 1042 1933 891 0.539
HBr hydrogen bromide 1 Σ 2649 2178 -471 1.216
OClO- Chlorine dioxide anion 1 A1 790 443 -347 1.783
OClO- Chlorine dioxide anion 2 A1 418 225 -193 1.855
OClO- Chlorine dioxide anion 3 B2 823 608 -215 1.353
NO Nitric oxide 1 Σ 1904 3614 1710 0.527
S8 Octasulfur 1 A1 475 356 -119 1.333
S8 Octasulfur 2 A1 218 148 -70 1.476
S8 Octasulfur 4 B2 243 174 -69 1.399
S8 Octasulfur 5 E1 471 357 -114 1.319
S8 Octasulfur 6 E1 191 133 -58 1.435
S8 Octasulfur 7 E2 475 375 -100 1.267
S8 Octasulfur 8 E2 152 111 -41 1.369
S8 Octasulfur 9 E2 56 42 -14 1.334
S8 Octasulfur 11 E3 248 168 -80 1.477
N2O3 Dinitrogen trioxide 6 A' 241 353 112 0.682
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.418
SCl2 Sulfur dichloride 1 A1 525 388 -137 1.352
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.523
SCl2 Sulfur dichloride 3 B2 535 402 -133 1.331
SF5 Sulfur pentafluoride 3 A1 554 424 -130 1.306
SF5 Sulfur pentafluoride 8 E 525 405 -120 1.297
SF5 Sulfur pentafluoride 9 E 387 258 -129 1.498
C3O Tricarbon monoxide 5 Π 109 70 -39 1.558
NS Mononitrogen monosulfide 1 Σ 1219 699 -520 1.743
VO Vanadium monoxide 1 Σ 1011 1581 570 0.639
FO Oxygen monofluoride 1 Σ 1053 1989 936 0.530
C3 carbon trimer 3 Πu 63 -155 -218 -0.409
TiO Titanium monoxide 1 Σ 1009 1634 625 0.617
P2 Phosphorus diatomic 1 Σg 781 626 -155 1.247
Se2 Selenium diatomic 1 Σg 385 310 -76 1.244
PS+ phosphorus monosulfide cation 1 Σ 845 662 -183 1.277
S3- Sulfur trimer anion 3 B2 594 -1019 -1613 -0.583
S3 Sulfur trimer 1 A1 581 456 -125 1.274
S3 Sulfur trimer 2 A1 281 199 -82 1.414
BrNO Nitrosyl bromide 1 A' 1832 1426 -406 1.285
H2S2 Disulfane 3 A 515 390 -125 1.320
H2S2 Disulfane 4 A 417 301 -116 1.387
SiH3Br bromosilane 3 A1 430 348 -82 1.235
NH2- amino anion 1 A1 3122 2543 -579 1.228
NH2- amino anion 3 B2 3190 2589 -601 1.232
KrF2 Krypton difluoride 1 Σg 449 221 -228 2.031
KrF2 Krypton difluoride 3 Πu 235 153 -82 1.532
NH Imidogen 1 Σ 3314 2833 -481 1.170
SiH- silicon monohydride anion 1 Σ 2175 1650 -525 1.318
SF5Cl sulfur chloropentafluoride 3 A1 603 483 -119 1.247
SF5Cl sulfur chloropentafluoride 4 A1 404 282 -122 1.432
SF5Cl sulfur chloropentafluoride 5 B1 504 370 -134 1.362
SF5Cl sulfur chloropentafluoride 9 E 592 434 -158 1.365
SF5Cl sulfur chloropentafluoride 10 E 441 310 -131 1.421
SF5Cl sulfur chloropentafluoride 11 E 273 168 -105 1.622
CaF Calcium monofluoride 1 Σ 581 469 -112 1.238
BrCl Bromine monochloride 1 Σ 444 346 -98 1.285
BrF+ bromine fluoride cation 1 Σ 750 1252 502 0.599
HOClO Chlorous acid 3 A 978 623 -355 1.569
H3O+ hydronium cation 2 A1 954 296 -658 3.225
ZnH2 Zinc hydride 2 Σu 1889 1475 -415 1.281
ZnH2 Zinc hydride 3 Πu 633 38 -595 16.794
ClONO2 Chlorine nitrate 9 A" 124 87 -36 1.418
SiBr Silicon monobromide 1 Σ 424 332 -92 1.277
SCN thiocyanato radical 1 Σ 1942 2588 646 0.750
AsCl Arsenic monochloride 1 Σ 443 351 -92 1.264
FSN Thiazyl fluoride 1 A' 1372 1106 -266 1.240
BBr Boron monobromide 1 Σ 684 515 -169 1.328
CaS Calcium sulfide 1 Σ 462 312 -150 1.481
OPCl Phosphorus oxychloride 3 A' 492 237 -255 2.074
S2N2 Disulfur dinitride 1 Ag 913 726 -187 1.257
S2N2 Disulfur dinitride 4 B2u 790 1197 408 0.660
S2N2 Disulfur dinitride 6 B3u 474 318 -156 1.490
H2POH Phosphinous acid 9 A" 375 208 -167 1.805
H3+ hydrogen trimer cation 1 A1' 3178 3598 420 0.883
Mg2 Magnesium diatomic 1 Σg 51 27 -24 1.917
ClOF3 Chlorine trifluoride oxide 1 A' 1222 749 -473 1.632
ClOF3 Chlorine trifluoride oxide 2 A' 694 518 -176 1.339
ClOF3 Chlorine trifluoride oxide 4 A' 482 337 -145 1.432
ClOF3 Chlorine trifluoride oxide 5 A' 319 222 -97 1.436
ClOF3 Chlorine trifluoride oxide 6 A' 224 150 -74 1.498
ClOF3 Chlorine trifluoride oxide 8 A" 499 338 -161 1.477
ClOF3 Chlorine trifluoride oxide 9 A" 412 297 -115 1.385
ZnCH3 Zinc monomethyl 6 E 315 616 301 0.511
ClSO Sulfur chloride oxide 1 A' 1163 736 -427 1.581
H2COO dioxymethyl 6 A' 908 604 -304 1.505
NNS Nitrogen sulfide 2 Σ 752 561 -191 1.340
INO Nitrosyl iodide 2 A' 216 467 251 0.462
INO Nitrosyl iodide 3 A' 470 217 -253 2.163
BrONO Bromine nitrite 1 A' 1723 1375 -349 1.254
HSO3 HOSO2 3 A 1296 961 -335 1.349
HSO3 HOSO2 4 A 1097 804 -293 1.364
HSO3 HOSO2 6 A 538 435 -104 1.239
ONONO Nitrosyl nitrite 1 A1 1740 1385 -355 1.256
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.288
ONONO Nitrosyl nitrite 7 B2 1697 1333 -364 1.273
ONONO Nitrosyl nitrite 9 B2 380 614 234 0.619