National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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
HCN+ hydrogen cyanide cation 1 Σ 3050 3617 567 0.843
HCN+ hydrogen cyanide cation 2 Σ 1800 2809 1009 0.641
CH3OH Methyl alcohol 12 A" 200 364 164 0.549
HNCO Isocyanic acid 4 A' 777 582 -195 1.335
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.469
C3F8 perfluoropropane 13 A2 276 206 -70 1.339
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
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
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
COBr2 Carbonic dibromide 4 B1 757 485 -272 1.561
COBr2 Carbonic dibromide 6 B2 512 330 -182 1.552
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
Zn(CH3)2 dimethyl zinc 11 E' 134 -90 -224 -1.485
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.283
C5H8 1,4-Pentadiene 16 A 137 299 162 0.458
C6H8 1,4-Cyclohexadiene 19 B1u 108 80 -28 1.347
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1703 -1267 1.744
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1495 -1434 1.959
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1181 -277 1.235
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1161 -280 1.242
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1091 -295 1.270
C5H8O Methyl cyclopropyl ketone 10 A' 1352 966 -386 1.399
C5H8O Methyl cyclopropyl ketone 11 A' 1201 859 -342 1.399
C5H8O Methyl cyclopropyl ketone 12 A' 1170 737 -433 1.587
C5H8O Methyl cyclopropyl ketone 13 A' 1096 371 -725 2.951
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3072 2044 0.335
C5H8O Methyl cyclopropyl ketone 31 A" 865 1478 613 0.585
C5H8O Methyl cyclopropyl ketone 32 A" 822 1211 389 0.679
C5H8O Methyl cyclopropyl ketone 33 A" 601 1080 479 0.557
C5H8O Methyl cyclopropyl ketone 34 A" 265 622 357 0.426
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
FCN Cyanogen fluoride 3 Π 451 365 -86 1.235
GeO2 Germanium dioxide 3 Πu 196 -115 -311 -1.695
C2H Ethynyl radical 3 Π 372 747 375 0.497
CH3 Methyl radical 2 A2" 606 435 -172 1.396
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.559
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.341
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 227 83 0.636
FCO+ Carbonyl fluoride cation 3 Π 650 472 -178 1.378
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
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
OH- hydroxide anion 1 Σ 3738 2589 -1149 1.444
OH Hydroxyl radical 1 Σ 3738 3187 -551 1.173
I2+ Iodine diatomic cation 1 Σg 240 175 -65 1.370
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
H2O2 Hydrogen peroxide 4 A 371 121 -250 3.057
O2+ diatomic oxygen cation 1 Σg 1906 1281 -625 1.488
Cl2 Chlorine diatomic 1 Σg 560 407 -152 1.374
C2Cl2 dichloroacetylene 4 Πg 333 579 246 0.576
SOCl2 thionyl chloride 6 A" 284 195 -89 1.458
SOCl2 thionyl chloride 5 A" 455 345 -110 1.320
SOCl2 thionyl chloride 4 A' 194 107 -87 1.805
SOCl2 thionyl chloride 3 A' 344 237 -107 1.449
SOCl2 thionyl chloride 2 A' 492 346 -146 1.420
CH2CHO Vinyloxy radical 11 A" 557 799 242 0.697
CH2CHO Vinyloxy radical 10 A" 703 1009 306 0.697
CCl+ carbon monochloride cation 1 Σ 1175 904 -271 1.299
C2Cl2+ dichloroacetylene cation 4 Πg 318 575 257 0.553
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
ClF+ clorine monofluoride cation 1 Σ 870 1557 687 0.559
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
NO Nitric oxide 1 Σ 1904 3614 1710 0.527
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
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
TiO Titanium monoxide 1 Σ 1009 1634 625 0.617
CaOH Calcium monohydroxide 2 Σ 353 622 269 0.567
CaOH Calcium monohydroxide 3 Π 609 421 -188 1.447
P2 Phosphorus diatomic 1 Σg 781 626 -155 1.247
PS+ phosphorus monosulfide cation 1 Σ 845 662 -183 1.277
BrNO Nitrosyl bromide 1 A' 1832 1426 -406 1.285
KrF2 Krypton difluoride 1 Σg 449 221 -228 2.031
KrF2 Krypton difluoride 3 Πu 235 153 -82 1.532
SiH- silicon monohydride anion 1 Σ 2175 1650 -525 1.318
S3 Sulfur trimer 2 A1 281 199 -82 1.414
S3 Sulfur trimer 1 A1 581 456 -125 1.274
S3- Sulfur trimer anion 3 B2 594 -1019 -1613 -0.583
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
Se2 Selenium diatomic 1 Σg 385 310 -76 1.244
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
PO Phosphorus monoxide 1 Σ 1233 755 -478 1.633
C3 carbon trimer 3 Πu 63 -155 -218 -0.409
S8 Octasulfur 11 E3 248 168 -80 1.477
S8 Octasulfur 9 E2 56 42 -14 1.334
S8 Octasulfur 8 E2 152 111 -41 1.369
S8 Octasulfur 7 E2 475 375 -100 1.267
S8 Octasulfur 6 E1 191 133 -58 1.435
S8 Octasulfur 5 E1 471 357 -114 1.319
S8 Octasulfur 4 B2 243 174 -69 1.399
S8 Octasulfur 2 A1 218 148 -70 1.476
S8 Octasulfur 1 A1 475 356 -119 1.333
HBr hydrogen bromide 1 Σ 2649 2178 -471 1.216
IBr Iodine monobromide 1 Σ 269 212 -57 1.267
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.335
SiCl3 trichlorosilyl radical 1 A1 470 377 -93 1.246
BeF2 Beryllium fluoride 3 Πu 343 268 -75 1.279
NCO isocyanato radical 1 Σ 1921 1541 -380 1.247
SF4 Sulfur tetrafluoride 4 A1 228 127 -101 1.794
NH2- amino anion 3 B2 3190 2589 -601 1.232
NH2- amino anion 1 A1 3122 2543 -579 1.228
H3+ hydrogen trimer cation 1 A1' 3178 3598 420 0.883
CH3BO Borane, methyloxo- 7 E 897 1503 606 0.597
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
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.356
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.420
ClF3 Chlorine trifluoride 3 A1 328 261 -67 1.256
ClF3 Chlorine trifluoride 2 A1 529 400 -129 1.322
ClF3 Chlorine trifluoride 1 A1 752 541 -211 1.390
SCN thiocyanato radical 1 Σ 1942 2588 646 0.750
SF5Cl sulfur chloropentafluoride 3 A1 602 483 -119 1.245
SF5Cl sulfur chloropentafluoride 4 A1 402 282 -120 1.426
SF5Cl sulfur chloropentafluoride 5 B1 625 370 -255 1.689
Mg2 Magnesium diatomic 1 Σg 51 27 -24 1.917
SF5Cl sulfur chloropentafluoride 7 B2 505 234 -271 2.161
SF5Cl sulfur chloropentafluoride 9 E 579 434 -145 1.334
SF5Cl sulfur chloropentafluoride 10 E 441 310 -131 1.421
SF5Cl sulfur chloropentafluoride 11 E 397 168 -229 2.359
ZnCH3 Zinc monomethyl 6 E 315 616 301 0.511
H2OH2O water dimer 6 A' 311 500 189 0.622
H2OH2O water dimer 7 A' 143 263 120 0.543
H2OH2O water dimer 8 A' 103 210 107 0.490
H2OH2O water dimer 10 A" 523 798 275 0.655
H2OH2O water dimer 11 A" 108 216 108 0.499
H2OH2O water dimer 12 A" 88 136 48 0.648
H2POH Phosphinous acid 9 A" 375 208 -167 1.805
NNS Nitrogen sulfide 2 Σ 752 561 -191 1.340
BBr Boron monobromide 1 Σ 684 515 -169 1.328
ClONO2 Chlorine nitrate 9 A" 124 87 -36 1.418
BrONO Bromine nitrite 1 A' 1723 1375 -349 1.254