National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 AM1
Calculated values were scaled by 0.9535.

Species Name mode Symmetry Experiment Theory difference ratio
C2H6 Ethane 4 A1u 289 193 -96 1.499
C2H4+ Ethylene cation 4 Au 84 -671 -755 -0.125
CH3SH Methanethiol 3 A' 2597 1953 -644 1.330
CH3SH+ Methanethiol cation 12 A" 178 -70 -248 -2.559
CH3CH(CH3)CH3 Isobutane 12 A2 198 125 -73 1.582
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 166 -87 1.521
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 144 -132 1.917
CH3COCl Acetyl Chloride 15 A" 166 77 -89 2.145
C3F8 perfluoropropane 9 A1 151 114 -37 1.325
C3F8 perfluoropropane 13 A2 276 219 -57 1.262
CF2CCl2 difluorodichloroethylene 6 A2 167 120 -47 1.393
CF2CCl2 difluorodichloroethylene 7 B1 1327 536 -791 2.474
CF2CCl2 difluorodichloroethylene 8 B1 989 361 -628 2.737
CF2CCl2 difluorodichloroethylene 12 B2 323 197 -126 1.641
C3H6O 2-Propen-1-ol 23 A 277 183 -94 1.511
C3H6O 2-Propen-1-ol 24 A 188 45 -143 4.136
C5H11N Piperidine 24 A' 404 293 -111 1.379
C5H11N Piperidine 25 A' 246 188 -58 1.308
C5H11N Piperidine 45 A" 254 185 -69 1.376
CO2 Carbon dioxide 3 Πu 667 487 -180 1.370
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 547 196 0.642
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 7 A2 150 113 -37 1.333
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 385 -824 3.143
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 418 -115 1.275
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 7 Au 140 103 -37 1.354
C6F6 hexafluorobenzene 8 B2g 243 143 -100 1.703
C6F6 hexafluorobenzene 20 E2u 175 101 -74 1.738
NH2CN cyanamide 5 A' 408 730 322 0.559
C4H6O2 2,3-Butanedione 16 Au 48 -45 -93 -1.070
C4H6O2 2,3-Butanedione 21 Bg 240 50 -190 4.842
C3H6O Oxetane 18 B1 90 233 143 0.385
Zn(CH3)2 dimethyl zinc 11 E' 134 106 -28 1.266
CH2CHOH ethenol 5 A' 1663 3058 1395 0.544
CH2CHOH ethenol 6 A' 1412 3038 1626 0.465
CH2CHOH ethenol 7 A' 1300 1781 481 0.730
CH2CHOH ethenol 11 A' 486 1223 737 0.397
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 73 -65 1.897
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 75 -53 1.697
C5H8O Methyl cyclopropyl ketone 35 A" 125 96 -29 1.304
C5H8O Methyl cyclopropyl ketone 36 A" 61 34 -27 1.800
HCCCN Cyanoacetylene 7 Π 222 325 103 0.684
C4H4 cyclobutadiene 11 B2g 531 841 310 0.632
SiF2+ Silicon difluoride cation 2 A1 350 218 -132 1.607
CH3OCH2CN Methoxyacetonitrile 24 A 113 89 -24 1.273
FCO+ Carbonyl fluoride cation 3 Π 650 493 -157 1.319
C2H Ethynyl radical 3 Π 372 533 161 0.697
C2H+ Ethynyl cation 3 Π 550 794 244 0.692
CH3OO methylperoxy radical 12 A" 170 15 -155 11.522
CF3 Trifluoromethyl radical 2 A1 701 555 -146 1.264
CF3+ Trifluoromethyl cation 2 A2" 809 601 -208 1.346
CH2 Methylene 2 A1 963 698 -265 1.380
CH2+ methylene cation 2 A1 968 376 -593 2.578
HCO Formyl radical 1 A' 2434 3027 592 0.804
C2H3 vinyl 7 A' 674 272 -402 2.481
CCl3 Trichloromethyl radical 2 A1 251 133 -118 1.883
HO2 Hydroperoxy radical 3 A' 1098 1553 455 0.707
CHCl2 dichloromethyl radical 4 A' 190 325 135 0.585
SiH2Cl2 dichlorosilane 3 A1 527 393 -134 1.340
SiH2Cl2 dichlorosilane 4 A1 188 148 -40 1.269
SiH2Cl2 dichlorosilane 7 B1 602 455 -147 1.322
SiH2Cl2 dichlorosilane 9 B2 590 424 -166 1.391
SeS- selenium monosulfide anion 1 Σ 469 3 -466 181.611
NaBr Sodium Bromide 1 Σ 302 197 -105 1.531
H2O2 Hydrogen peroxide 3 A 877 1335 458 0.657
H2O2 Hydrogen peroxide 4 A 371 174 -197 2.131
O2 Oxygen diatomic 1 Σg 1580 1996 416 0.791
H2S+ Hydrogen sulfide cation 1 A1 2496 1755 -741 1.422
MgF2 Magnesium fluoride 3 Πu 165 111 -54 1.492
F2SO Thionyl Fluoride 1 A' 1335 950 -385 1.405
F2SO Thionyl Fluoride 4 A' 378 290 -87 1.301
AlF3 Aluminum trifluoride 2 A2" 297 234 -63 1.271
AlF3 Aluminum trifluoride 4 E' 263 203 -60 1.293
BeF2 Beryllium fluoride 3 Πu 343 240 -103 1.430
BrF5 bromine pentafluoride 3 A1 369 170 -199 2.173
BrF5 bromine pentafluoride 4 B1 312 223 -89 1.398
BrF5 bromine pentafluoride 6 B2 281 85 -196 3.298
BrF5 bromine pentafluoride 8 E 415 249 -166 1.669
BrF5 bromine pentafluoride 9 E 237 145 -92 1.632
ClF3 Chlorine trifluoride 3 A1 328 166 -162 1.973
ClF3 Chlorine trifluoride 6 B2 442 167 -275 2.651
NCl3 nitrogen trichloride 3 E 642 939 297 0.684
BN boron nitride 1 Σ 1520 2165 645 0.702
OClO Chlorine dioxide 2 A1 448 266 -182 1.686
NO2 Nitrogen dioxide 2 A1 750 1682 932 0.446
S8 Octasulfur 1 A1 475 289 -186 1.644
S8 Octasulfur 3 B1 411 314 -97 1.307
S8 Octasulfur 4 B2 243 150 -93 1.624
S8 Octasulfur 5 E1 471 278 -193 1.696
S8 Octasulfur 7 E2 475 262 -213 1.816
S8 Octasulfur 8 E2 152 82 -70 1.845
S8 Octasulfur 10 E3 437 244 -193 1.794
S8 Octasulfur 11 E3 248 172 -76 1.441
SF5 Sulfur pentafluoride 3 A1 554 225 -328 2.458
SF5 Sulfur pentafluoride 8 E 525 354 -171 1.483
SF5 Sulfur pentafluoride 9 E 387 271 -116 1.429
GeS2 Germanium disulfide 1 Σg 475 346 -129 1.373
GeS2 Germanium disulfide 2 Σu 653 458 -196 1.428
NO3- nitrate anion 3 E' 1356 1852 496 0.732
C3 carbon trimer 3 Πu 63 412 349 0.154
C5H5- cylopentadienyl anion 2 A1' 983 1407 424 0.699
C4 Carbon tetramer 4 Πg 323 513 190 0.630
C4 Carbon tetramer 5 Πu 160 325 165 0.492
H2S2 Disulfane 1 A 2556 1898 -658 1.347
H2S2 Disulfane 3 A 515 396 -119 1.301
H2S2 Disulfane 4 A 417 296 -122 1.411
H2S2 Disulfane 5 B 2559 1895 -664 1.350
SiH3 Silyl radical 2 A1 728 535 -193 1.360
BH3NH3 borane ammonia 5 A1 603 1012 409 0.596
SF5Cl sulfur chloropentafluoride 3 A1 602 457 -145 1.317
SF5Cl sulfur chloropentafluoride 5 B1 625 386 -239 1.620
SF5Cl sulfur chloropentafluoride 7 B2 505 246 -259 2.049
SF5Cl sulfur chloropentafluoride 9 E 579 441 -138 1.312
SF5Cl sulfur chloropentafluoride 10 E 441 345 -96 1.277
SF5Cl sulfur chloropentafluoride 11 E 397 197 -200 2.013
H3O+ hydronium cation 3 E 3536 2906 -630 1.217
ZnH2 Zinc hydride 3 Πu 633 464 -169 1.364
MgH+ magnesium monohydride cation 1 Σ 1699 183 -1516 9.290
HS2 Thiosulfeno radical 1 A' 2688 1830 -858 1.469
HS2 Thiosulfeno radical 3 A' 596 464 -132 1.285
SiF3 Silicon trifluoride radical 2 A1 406 269 -137 1.507
SiF3 Silicon trifluoride radical 4 E 290 208 -82 1.393
N2H2 trans-diazine 2 Ag 1583 2062 479 0.768
ClOO chloroperoxy radical 1 A' 1443 1875 432 0.770
ClOO chloroperoxy radical 3 A' 201 296 95 0.680
Cl3- trichloride anion 1 Σg 225 397 172 0.567
Cl3- trichloride anion 2 Σu 327 592 265 0.552
AlP Aluminum monophosphide 1 Σ 457 655 198 0.698
H2OH2O water dimer 6 A' 311 532 221 0.585
H2OH2O water dimer 7 A' 143 213 70 0.673
H2OH2O water dimer 8 A' 103 180 77 0.572
H2OH2O water dimer 11 A" 108 267 159 0.404
H2OH2O water dimer 12 A" 88 55 -33 1.588
F3- trifluoride anion 1 Σg 461 841 380 0.548
F3- trifluoride anion 2 Σu 550 1105 555 0.498
H2POH Phosphinous acid 9 A" 375 178 -197 2.109
Mg2 Magnesium diatomic 1 Σg 51 35 -16 1.453
ClOF3 Chlorine trifluoride oxide 1 A' 1222 943 -279 1.296
ClOF3 Chlorine trifluoride oxide 4 A' 482 245 -237 1.969
ClOF3 Chlorine trifluoride oxide 5 A' 319 232 -87 1.373
ClOF3 Chlorine trifluoride oxide 6 A' 224 147 -77 1.521
ClOF3 Chlorine trifluoride oxide 8 A" 499 245 -254 2.039
ClOF3 Chlorine trifluoride oxide 9 A" 412 147 -265 2.801
BrONO2 Bromine nitrate 3 A' 806 1210 404 0.666
HNB hydrogen nitrogen boron 3 Π 433 174 -259 2.487
ZnCH3 Zinc monomethyl 6 E 315 458 143 0.688
ClONO chlorine nitrite 2 A' 858 1306 448 0.657
ClONO chlorine nitrite 4 A' 406 766 360 0.530
CH3BO Borane, methyloxo- 7 E 897 1304 407 0.688
ZnCH2 Zinc methylene 6 B2 544 406 -138 1.339
ONONO Nitrosyl nitrite 3 A1 395 606 211 0.652
ONONO Nitrosyl nitrite 5 A2 210 118 -92 1.786
ONONO Nitrosyl nitrite 8 B2 705 1102 397 0.640
ONONO Nitrosyl nitrite 9 B2 380 714 334 0.532