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 PM3
Calculated values were scaled by 0.974.

Species Name mode Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 6 B2 824 600 -224 1.373
H2CO+ formaldehyde cation 3 A1 1210 887 -323 1.365
C2H6 Ethane 4 A1u 289 218 -71 1.326
CHONH2 formamide 12 A" 289 -553 -842 -0.522
CH2NOH formaldoxime 12 A" 400 320 -80 1.250
CH3CH(CH3)CH3 Isobutane 12 A2 198 152 -46 1.302
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 166 -87 1.525
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 151 -125 1.833
CHCCH2CH3 1-Butyne 24 A" 213 156 -57 1.366
C3H6O 2-Propen-1-ol 24 A 188 10 -178 19.296
C3H6O 2-Propen-1-ol 23 A 277 149 -128 1.855
CH2N4 1H-Tetrazole 15 A" 578 456 -122 1.269
C2H2N4 sym-tetrazine 13 B2u 883 658 -225 1.341
C2H2N4 sym-tetrazine 15 B3g 1290 1021 -269 1.263
Cl2CS Thiophosgene 5 B2 816 582 -234 1.403
Cl2CS Thiophosgene 1 A1 1137 914 -223 1.244
C3H6O Oxetane 10 A2 1283 1035 -248 1.239
C3H6O Oxetane 11 A2 1185 931 -254 1.272
C3H6O Oxetane 18 B1 90 231 141 0.389
C3H6O Oxetane 23 B2 1228 987 -241 1.244
CSe2 Carbon diselenide 2 Σu 1302 1000 -302 1.302
HCNO fulminic acid 5 Π 224 488 263 0.460
Zn(CH3)2 dimethyl zinc 11 E' 134 96 -38 1.395
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 74 -64 1.854
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1922 -1048 1.546
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1376 -1553 2.129
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1360 -365 1.268
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1063 -323 1.304
C5H8O Methyl cyclopropyl ketone 10 A' 1352 989 -363 1.368
C5H8O Methyl cyclopropyl ketone 11 A' 1201 960 -241 1.251
C5H8O Methyl cyclopropyl ketone 12 A' 1170 775 -395 1.511
C5H8O Methyl cyclopropyl ketone 13 A' 1096 382 -714 2.868
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3001 1973 0.343
C5H8O Methyl cyclopropyl ketone 31 A" 865 1356 491 0.638
C5H8O Methyl cyclopropyl ketone 33 A" 601 960 359 0.626
C5H8O Methyl cyclopropyl ketone 34 A" 265 591 326 0.448
C5H8O Methyl cyclopropyl ketone 36 A" 61 12 -49 4.991
C4H4 cyclobutadiene 11 B2g 531 768 237 0.692
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.278
FCO Carbonyl fluoride 3 A' 628 498 -129 1.260
FCO+ Carbonyl fluoride cation 3 Π 650 503 -147 1.292
C2H Ethynyl radical 3 Π 372 672 300 0.553
C2H+ Ethynyl cation 3 Π 550 797 248 0.689
CH3OO methylperoxy radical 12 A" 170 67 -103 2.524
CF3+ Trifluoromethyl cation 2 A2" 809 649 -160 1.247
CH2 Methylene 2 A1 963 697 -267 1.383
CH2+ methylene cation 2 A1 968 773 -196 1.253
CH2OH Hydroxymethyl radical 9 A 234 169 -65 1.382
HCO Formyl radical 1 A' 2434 2847 412 0.855
C2H3 vinyl 7 A' 674 462 -212 1.457
OH+ hydoxyl cation 1 Σ 3113 3574 461 0.871
CHCl2 dichloromethyl radical 4 A' 190 309 119 0.615
SiH2Cl2 dichlorosilane 3 A1 527 357 -170 1.476
SiH2Cl2 dichlorosilane 4 A1 188 141 -47 1.334
SiH2Cl2 dichlorosilane 6 B1 2237 1815 -422 1.232
SiH2Cl2 dichlorosilane 7 B1 602 475 -127 1.267
SiH2Cl2 dichlorosilane 9 B2 590 370 -220 1.593
SeS- selenium monosulfide anion 1 Σ 469 226 -243 2.073
C2Cl2+ dichloroacetylene cation 4 Πg 318 528 211 0.601
HF+ hydrogen fluoride cation 1 Σ 2913 3374 461 0.863
NH3 Ammonia 2 A1 950 1362 412 0.698
NaF sodium fluoride 1 Σ 536 950 414 0.564
H2O2 Hydrogen peroxide 4 A 371 255 -116 1.454
H2O+ water cation 1 A1 3213 3669 456 0.876
O2 Oxygen diatomic 1 Σg 1580 2047 467 0.772
O2+ diatomic oxygen cation 1 Σg 1906 2336 430 0.816
H2S Hydrogen sulfide 1 A1 2615 1770 -845 1.477
H2S Hydrogen sulfide 3 B2 2626 1765 -861 1.488
H2S+ Hydrogen sulfide cation 1 A1 2496 1694 -802 1.473
H2Se+ Hydrogen selenide cation 1 A1 2267 1692 -575 1.340
H2Se+ Hydrogen selenide cation 2 A1 1017 805 -212 1.263
MgF2 Magnesium fluoride 1 Σg 540 913 373 0.591
MgF2 Magnesium fluoride 2 Σu 825 1436 611 0.575
MgF2 Magnesium fluoride 3 Πu 165 -162 -327 -1.020
F2SO Thionyl Fluoride 1 A' 1335 771 -564 1.732
F2SO Thionyl Fluoride 3 A' 530 361 -170 1.470
F2SO Thionyl Fluoride 4 A' 378 246 -131 1.533
F2SO Thionyl Fluoride 6 A" 393 287 -105 1.367
GaF3 Gallium trifluoride 2 A2" 202 83 -119 2.448
GaF3 Gallium trifluoride 3 E' 745 1130 385 0.660
GaF3 Gallium trifluoride 4 E' 192 102 -90 1.878
SeF6 Selenium hexafluoride 1 A1g 707 450 -257 1.572
SeF6 Selenium hexafluoride 2 Eg 659 429 -230 1.537
SeF6 Selenium hexafluoride 3 T1u 780 537 -243 1.454
SeF6 Selenium hexafluoride 4 T1u 437 229 -208 1.911
SeF6 Selenium hexafluoride 5 T2g 405 215 -190 1.881
SeF6 Selenium hexafluoride 6 T2u 264 87 -177 3.039
AlF3 Aluminum trifluoride 2 A2" 297 165 -132 1.804
AlF3 Aluminum trifluoride 4 E' 263 205 -58 1.284
AlH3 aluminum trihydride 2 A2" 698 471 -227 1.481
AlH3 aluminum trihydride 4 E' 783 614 -169 1.276
LiF lithium fluoride 1 Σ 911 163 -747 5.571
ClF3 Chlorine trifluoride 3 A1 328 126 -202 2.596
ClF3 Chlorine trifluoride 6 B2 442 126 -316 3.510
PH3 Phosphine 1 A1 2323 1507 -816 1.542
PH3 Phosphine 3 E 2328 1564 -764 1.488
N2O Nitrous oxide 3 Π 596 477 -119 1.250
BN boron nitride 1 Σ 1520 1977 457 0.769
NO- nitric oxide anion 1 Σ 1363 1898 535 0.718
BBr3 Boron tribromide 1 A1' 279 221 -58 1.262
BBr3 Boron tribromide 2 A2" 377 258 -119 1.461
BBr3 Boron tribromide 4 E' 151 -26 -176 -5.896
SCl2 Sulfur dichloride 2 A1 208 165 -43 1.264
Al2H6 dialane 9 B1u 630 340 -290 1.853
Al2H6 dialane 13 B2u 835 1522 687 0.548
Al2H6 dialane 16 B3u 1917 4027 2111 0.476
Al2H6 dialane 18 B3u 705 1061 356 0.665
C3 carbon trimer 3 Πu 63 400 336 0.159
C5H5- cylopentadienyl anion 2 A1' 983 1404 421 0.700
LiO lithium oxide 1 Σ 815 275 -540 2.963
C4 Carbon tetramer 3 Σu 1549 2044 495 0.758
C4 Carbon tetramer 4 Πg 323 488 165 0.662
C4 Carbon tetramer 5 Πu 160 269 109 0.595
P2 Phosphorus diatomic 1 Σg 781 541 -240 1.443
Se2 Selenium diatomic 1 Σg 385 225 -160 1.711
LiS Lithium monosulfide 1 Σ 580 444 -136 1.307
BH3CO Borane carbonyl 3 A1 1073 827 -246 1.298
BH3CO Borane carbonyl 6 E 1106 768 -338 1.440
BH3CO Borane carbonyl 7 E 809 650 -159 1.244
BH3 boron trihydride 2 A2" 1148 840 -308 1.366
BH3 boron trihydride 4 E' 1197 756 -441 1.583
GaCl3 Gallium trichloride 1 A1' 382 307 -75 1.245
GaCl3 Gallium trichloride 2 A2" 143 99 -44 1.441
GaCl3 Gallium trichloride 4 E' 131 103 -28 1.275
HOBr Hypobromous acid 3 A' 620 916 296 0.677
GaH Gallium monohydride 1 Σ 1605 2089 484 0.768
GaH3 Gallium trihydride 2 A2" 721 537 -184 1.343
GaH3 Gallium trihydride 4 E' 758 542 -216 1.399
BeH beryllium monohydride 1 Σ 2061 2611 549 0.790
B2Cl4 Diboron tetrachloride 3 A1 176 142 -34 1.239
B2Cl4 Diboron tetrachloride 8 E 512 369 -143 1.386
NH2+ Amino cation 1 A1 3044 3491 447 0.872
NH+ imidogen cation 1 Σ 2922 3441 519 0.849
SF5Cl sulfur chloropentafluoride 3 A1 602 410 -192 1.469
SF5Cl sulfur chloropentafluoride 5 B1 625 346 -279 1.804
SF5Cl sulfur chloropentafluoride 7 B2 505 231 -274 2.186
SF5Cl sulfur chloropentafluoride 9 E 579 399 -180 1.450
SF5Cl sulfur chloropentafluoride 10 E 441 329 -112 1.341
SF5Cl sulfur chloropentafluoride 11 E 397 188 -209 2.108
SO Sulfur monoxide 1 Σ 1151 888 -263 1.296
SH Mercapto radical 1 Σ 2696 1703 -993 1.583
HSe Selenium monohydride 1 Σ 2400 1554 -846 1.545
PH- phosphorus monohydride anion 1 Σ 2230 1602 -628 1.392
PH+ phosphorus monohydride cation 1 Σ 2300 1719 -581 1.338
AlH+ aluminum monohydride cation 1 Σ 1620 947 -673 1.711
ZnH2 Zinc hydride 3 Πu 633 465 -167 1.359
CaH Calcium monohydride 1 Σ 1298 697 -601 1.863
AlH2 aluminum dihydride 1 A1 1770 3949 2179 0.448
AlH2 aluminum dihydride 2 A1 760 1101 341 0.690
AlH2 aluminum dihydride 3 B2 1807 1261 -545 1.432
HS2 Thiosulfeno radical 1 A' 2688 1580 -1108 1.701
HS2 Thiosulfeno radical 3 A' 596 478 -118 1.247
SiF3 Silicon trifluoride radical 2 A1 406 313 -93 1.298
CSe Carbon monoselenide 1 Σ 1035 667 -368 1.553
ClOO chloroperoxy radical 2 A' 414 745 331 0.556
ClOO chloroperoxy radical 3 A' 201 420 218 0.480
Cl3- trichloride anion 1 Σg 225 327 102 0.688
SiCl3 trichlorosilyl radical 1 A1 470 315 -155 1.492
SiCl3 trichlorosilyl radical 3 E 582 388 -194 1.500
BBr Boron monobromide 1 Σ 684 504 -180 1.358
H2OH2O water dimer 7 A' 143 330 187 0.434
H2OH2O water dimer 11 A" 108 184 76 0.587
H2POH Phosphinous acid 2 A' 2305 1521 -784 1.516
H2POH Phosphinous acid 7 A" 2278 1562 -716 1.458
H2POH Phosphinous acid 9 A" 375 173 -202 2.163
Mg2 Magnesium diatomic 1 Σg 51 455 404 0.112
Al2 Aluminum diatomic 1 Σg 286 458 172 0.624
AlC Aluminum carbide 1 Σ 655 489 -166 1.340
ZnCH3 Zinc monomethyl 6 E 315 518 203 0.608
CH2BH methyleneborane 8 B2 903 625 -277 1.443
ClONO chlorine nitrite 4 A' 406 659 253 0.616
CH3BO Borane, methyloxo- 7 E 897 1368 472 0.655
ZnCH2 Zinc methylene 6 B2 544 429 -115 1.268
ONONO Nitrosyl nitrite 5 A2 210 155 -55 1.355