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 mPW1PW91/STO-3G
Calculated values were scaled by 0.8789.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.692
CH3COOH Acetic acid 11 A' 657 462 -195 1.422
CH3COOH Acetic acid 18 A" 93 57 -36 1.646
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 243 -90 1.370
C2H6O2S Dimethyl sulfone 6 A1 1013 734 -279 1.380
C2H6O2S Dimethyl sulfone 8 A1 496 263 -233 1.884
C2H6O2S Dimethyl sulfone 9 A1 294 202 -92 1.452
C2H6O2S Dimethyl sulfone 13 A2 326 183 -143 1.783
C2H6O2S Dimethyl sulfone 19 B1 396 252 -144 1.570
C2H6O2S Dimethyl sulfone 20 B1 262 97 -165 2.708
C2H6O2S Dimethyl sulfone 26 B2 771 527 -244 1.463
C2H6O2S Dimethyl sulfone 27 B2 465 253 -212 1.838
CHONH2 formamide 12 A" 289 -324 -613 -0.891
HNCO Isocyanic acid 6 A" 656 466 -190 1.407
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.445
CH3COCl Acetyl Chloride 15 A" 166 116 -50 1.432
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.465
C3F8 perfluoropropane 27 B2 276 184 -92 1.500
C3F8 perfluoropropane 19 B1 219 135 -84 1.626
C3F8 perfluoropropane 13 A2 276 149 -127 1.853
C3F8 perfluoropropane 9 A1 151 94 -57 1.606
C3F8 perfluoropropane 8 A1 318 233 -85 1.366
CH3COOCH3 methyl acetate 26 A" 136 97 -39 1.397
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.522
C6H5NO2 Nitrobenzene 36 B2 265 163 -102 1.630
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.403
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 84 -34 1.411
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.422
CH3OCHO methyl formate 18 A" 130 89 -41 1.459
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 128 -65 1.510
C2F4 Tetrafluoroethylene 7 B2g 508 368 -140 1.380
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.404
CH3CH2CHO Propanal 24 A" 135 85 -50 1.594
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.436
CO2 Carbon dioxide 3 Πu 667 442 -225 1.509
C5H8 Cyclopentene 18 A' 254 48 -206 5.237
C4H8 cyclobutane 6 A1 199 88 -111 2.249
C2H4O3 trioxolane124 21 B 193 90 -103 2.136
C2H3N3 1H-1,2,4-Triazole 18 A" 640 419 -221 1.529
C2H2N4 sym-tetrazine 5 Au 335 239 -96 1.404
CF2O Carbonic difluoride 4 B1 774 564 -210 1.373
CF3CN Acetonitrile, trifluoro- 8 E 196 143 -53 1.368
NH2CN cyanamide 5 A' 408 585 177 0.698
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 122 -103 1.840
C4H6O2 2,3-Butanedione 16 Au 48 26 -22 1.837
C4H6O2 2,3-Butanedione 21 Bg 240 62 -178 3.888
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.421
C3O2 Carbon suboxide 7 Πu 61 116 55 0.526
HCNO fulminic acid 5 Π 224 -308 -532 -0.728
CH3COF Acetyl fluoride 15 A" 123 73 -50 1.683
C5H8 1,4-Pentadiene 16 A 137 264 127 0.519
C5H8 1,4-Pentadiene 17 A 102 67 -35 1.529
COBr2 Carbonic dibromide 4 B1 757 453 -304 1.670
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.518
CH3NO3 Methyl nitrate 16 A" 758 499 -259 1.520
CH3SSCH3 Disulfide, dimethyl 13 A 117 78 -39 1.504
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.035
GeO2 Germanium dioxide 2 Σu 1062 777 -285 1.366
GeO2 Germanium dioxide 3 Πu 196 107 -88 1.821
LiOH lithium hydroxide 3 Π 257 651 394 0.394
C5H8O Methyl cyclopropyl ketone 34 A" 265 529 264 0.501
C5H8O Methyl cyclopropyl ketone 33 A" 601 990 389 0.607
C5H8O Methyl cyclopropyl ketone 31 A" 865 1401 536 0.618
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3090 2062 0.333
C5H8O Methyl cyclopropyl ketone 13 A' 1096 321 -775 3.412
C5H8O Methyl cyclopropyl ketone 12 A' 1170 693 -477 1.688
C5H8O Methyl cyclopropyl ketone 10 A' 1352 940 -412 1.438
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1441 -1488 2.033
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1655 -1315 1.795
GaAs Gallium arsenide 1 Σ 215 380 165 0.566
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 84 -54 1.635
CaO Calcium monoxide 1 Σ 732 493 -239 1.486
SiF2+ Silicon difluoride cation 2 A1 350 248 -102 1.410
C2F2 difluoroacetylene 4 Πg 270 109 -161 2.473
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 328 -128 1.390
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.440
Si2H6 disilane 4 A1u 131 89 -42 1.479
CH3OCH2CN Methoxyacetonitrile 15 A' 243 155 -88 1.571
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.391
FCO+ Carbonyl fluoride cation 3 Π 650 387 -263 1.681
C2H Ethynyl radical 3 Π 372 542 171 0.685
CH3OO methylperoxy radical 12 A" 170 111 -59 1.532
C4H9N Cyclobutylamine 21 A' 174 99 -75 1.763
CF3+ Trifluoromethyl cation 2 A2" 809 551 -258 1.468
SF6 Sulfur Hexafluoride 1 A1g 774 566 -207 1.366
SF6 Sulfur Hexafluoride 4 T1u 616 350 -266 1.760
SF6 Sulfur Hexafluoride 5 T2g 525 291 -234 1.805
SF6 Sulfur Hexafluoride 6 T2u 347 203 -144 1.711
CH2OH Hydroxymethyl radical 9 A 234 475 241 0.492
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 139 -125 1.905
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 87 -271 4.120
SO2F2 Sulfuryl fluoride 1 A1 1269 830 -439 1.529
SO2F2 Sulfuryl fluoride 2 A1 848 608 -240 1.394
SO2F2 Sulfuryl fluoride 3 A1 544 257 -287 2.114
SO2F2 Sulfuryl fluoride 4 A1 385 187 -198 2.057
SO2F2 Sulfuryl fluoride 5 A2 388 188 -200 2.068
SO2F2 Sulfuryl fluoride 7 B1 539 242 -297 2.228
SO2F2 Sulfuryl fluoride 8 B2 1502 943 -559 1.593
SO2F2 Sulfuryl fluoride 9 B2 553 273 -280 2.025
OH- hydroxide anion 1 Σ 3738 2522 -1216 1.482
SO2 Sulfur dioxide 2 A1 518 367 -151 1.410
SO2 Sulfur dioxide 3 B2 1362 954 -408 1.428
SO3 Sulfur trioxide 1 A1' 1065 708 -357 1.503
SO3 Sulfur trioxide 2 A2" 498 158 -340 3.153
SO3 Sulfur trioxide 3 E' 1391 913 -478 1.524
SO3 Sulfur trioxide 4 E' 530 252 -278 2.105
ClFO3 Perchloryl fluoride 1 A1 1061 535 -526 1.982
ClFO3 Perchloryl fluoride 2 A1 715 427 -288 1.676
ClFO3 Perchloryl fluoride 3 A1 549 168 -381 3.266
ClFO3 Perchloryl fluoride 4 E 1315 608 -707 2.164
ClFO3 Perchloryl fluoride 5 E 589 177 -412 3.333
ClFO3 Perchloryl fluoride 6 E 405 132 -273 3.058
NaH sodium hydride 1 Σ 1172 1795 623 0.653
PF5 Phosphorus pentafluoride 4 A2" 575 378 -197 1.522
PF5 Phosphorus pentafluoride 6 E' 533 343 -190 1.553
PF5 Phosphorus pentafluoride 7 E' 174 83 -91 2.109
PF5 Phosphorus pentafluoride 8 E" 520 331 -189 1.571
H2SO4 Sulfuric acid 3 A 1136 800 -335 1.419
H2SO4 Sulfuric acid 4 A 831 584 -247 1.423
H2SO4 Sulfuric acid 5 A 548 265 -284 2.072
H2SO4 Sulfuric acid 6 A 422 236 -186 1.787
H2SO4 Sulfuric acid 7 A 379 173 -205 2.183
H2SO4 Sulfuric acid 8 A 224 142 -82 1.577
H2SO4 Sulfuric acid 12 B 882 624 -258 1.413
H2SO4 Sulfuric acid 13 B 558 260 -298 2.144
H2SO4 Sulfuric acid 14 B 506 248 -258 2.042
FOOF Perfluoroperoxide 2 A 630 944 314 0.667
FOOF Perfluoroperoxide 4 A 202 146 -56 1.380
FOOF Perfluoroperoxide 5 B 614 1117 503 0.550
AsF5 Arsenic pentafluoride 6 E' 372 262 -110 1.417
AsF5 Arsenic pentafluoride 7 E' 123 61 -62 2.022
AsF5 Arsenic pentafluoride 8 E" 386 282 -104 1.367
HSO3F Fluorosulfonic acid 4 A 1150 816 -334 1.410
HSO3F Fluorosulfonic acid 5 A 896 640 -256 1.401
HSO3F Fluorosulfonic acid 6 A 823 593 -230 1.388
HSO3F Fluorosulfonic acid 7 A 562 261 -301 2.153
HSO3F Fluorosulfonic acid 8 A 551 258 -293 2.137
HSO3F Fluorosulfonic acid 9 A 518 246 -272 2.105
HSO3F Fluorosulfonic acid 10 A 409 231 -178 1.770
HSO3F Fluorosulfonic acid 11 A 390 178 -212 2.190
HSO3F Fluorosulfonic acid 12 A 266 163 -103 1.632
BF3+ boron trifluoride cation 4 E' 411 -502 -913 -0.820
BF3+ boron trifluoride cation 3 E' 1662 509 -1153 3.267
SiO2 silicon dioxide 3 Πu 273 104 -169 2.624
HClO4 perchloric acid 12 A" 191 -84 -275 -2.264
HClO4 perchloric acid 11 A" 408 137 -271 2.970
HClO4 perchloric acid 10 A" 576 178 -398 3.235
HClO4 perchloric acid 9 A" 1242 597 -645 2.081
HClO4 perchloric acid 8 A' 405 136 -269 2.986
HClO4 perchloric acid 7 A' 548 168 -380 3.271
HClO4 perchloric acid 6 A' 569 175 -394 3.258
HClO4 perchloric acid 5 A' 711 405 -306 1.756
HClO4 perchloric acid 4 A' 1038 526 -512 1.972
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.706
HClO4 perchloric acid 3 A' 1180 596 -584 1.981
HClO4 perchloric acid 2 A' 1307 908 -399 1.439
C2Cl2+ dichloroacetylene cation 5 Πu 233 155 -78 1.507
OClO Chlorine dioxide 1 A1 946 662 -283 1.428
OClO Chlorine dioxide 2 A1 448 221 -227 2.025
OClO Chlorine dioxide 3 B2 1110 641 -469 1.731
HNO3 Nitric acid 8 A" 762 501 -261 1.520
HNO3 Nitric acid 7 A' 579 385 -194 1.503
HNO3 Nitric acid 6 A' 647 472 -175 1.371
NH2OH hydroxylamine 9 A" 386 207 -179 1.861
SO2Cl2 Sulfuryl chloride 9 B2 362 212 -150 1.710
SO2Cl2 Sulfuryl chloride 8 B2 1434 948 -486 1.512
SO2Cl2 Sulfuryl chloride 7 B1 388 213 -175 1.818
SO2Cl2 Sulfuryl chloride 6 B1 586 407 -179 1.439
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.809
SO2Cl2 Sulfuryl chloride 4 A1 218 111 -107 1.964
SO2Cl2 Sulfuryl chloride 3 A1 408 241 -167 1.693
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.452
SO2Cl2 Sulfuryl chloride 1 A1 1205 845 -360 1.426
ClF3 Chlorine trifluoride 6 B2 442 308 -134 1.434
ClF3 Chlorine trifluoride 4 B1 328 186 -142 1.761
FNO3 Fluorine nitrate 8 A" 709 467 -242 1.519
NaK Sodium Potassium 1 Σ 124 242 117 0.514
Li2O dilithium oxide 3 Πu 112 172 61 0.647
BrF3 Bromine trifluoride 4 B1 242 162 -80 1.491
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.420
SeF6 Selenium hexafluoride 6 T2u 264 172 -92 1.532
SeF6 Selenium hexafluoride 5 T2g 405 250 -155 1.617
SeF6 Selenium hexafluoride 4 T1u 437 277 -160 1.578
CaOH Calcium monohydroxide 2 Σ 353 583 230 0.605
CaOH Calcium monohydroxide 3 Π 609 -223 -832 -2.736
SiF4 Silicon tetrafluoride 4 T2 389 280 -109 1.388
NaO sodium monoxide 1 Σ 492 711 219 0.692
GaF3 Gallium trifluoride 4 E' 192 -289 -481 -0.664
GaF3 Gallium trifluoride 3 E' 745 369 -376 2.020
GaF3 Gallium trifluoride 2 A2" 202 111 -91 1.820
F2SO Thionyl Fluoride 6 A" 393 263 -129 1.491
F2SO Thionyl Fluoride 4 A' 378 238 -140 1.586
F2SO Thionyl Fluoride 3 A' 530 344 -187 1.544
F2SO Thionyl Fluoride 1 A' 1335 959 -376 1.392
HN3 hydrogen azide 6 A" 607 424 -183 1.433
HN3 hydrogen azide 5 A' 534 374 -160 1.427
ClNO2 Nitryl chloride 4 B1 652 465 -187 1.402
CuCl Copper monochloride 1 Σ 418 923 506 0.452
F3PO Phosphoryl fluoride 3 A1 472 306 -166 1.541
F3PO Phosphoryl fluoride 5 E 482 266 -216 1.813
F3PO Phosphoryl fluoride 6 E 336 199 -137 1.693
CuF Copper monofluoride 1 Σ 623 893 271 0.697
H2O2 Hydrogen peroxide 4 A 371 141 -230 2.629
SOCl2 thionyl chloride 4 A' 194 124 -70 1.570
MgH2 magnesium dihydride 2 Σu 1572 2095 523 0.750
NH3+ ammonia cation 2 A2" 903 638 -265 1.416
N2O Nitrous oxide 3 Π 596 393 -203 1.517
Cl3PO Phosphoryl chloride 3 A1 266 188 -78 1.412
Cl3PO Phosphoryl chloride 5 E 333 225 -108 1.479
Cl3PO Phosphoryl chloride 6 E 187 130 -57 1.444
CaF Calcium monofluoride 1 Σ 581 409 -173 1.422
GaF Gallium monofluoride 1 Σ 622 1025 403 0.607
C4 Carbon tetramer 4 Πg 323 201 -122 1.604
ClONO2 Chlorine nitrate 7 A' 273 197 -77 1.389
ClONO2 Chlorine nitrate 8 A" 711 475 -236 1.496
ClONO2 Chlorine nitrate 9 A" 124 89 -35 1.392
N2O4 Dinitrogen tetroxide 6 B1u 755 552 -204 1.369
N2O4 Dinitrogen tetroxide 7 B2g 657 467 -190 1.408
N2O4 Dinitrogen tetroxide 9 B2u 265 86 -179 3.071
N2O4 Dinitrogen tetroxide 12 B3u 425 283 -142 1.500
H2S2 Disulfane 4 A 417 300 -117 1.390
ClOO chloroperoxy radical 3 A' 201 320 119 0.629
OBrO OBrO 2 A1 312 206 -106 1.514
OBrO OBrO 3 B2 849 588 -261 1.444
N2O3 Dinitrogen trioxide 9 A" 63 114 51 0.555
F3- trifluoride anion 2 Σu 550 812 262 0.678
C3 carbon trimer 3 Πu 63 153 90 0.413
Al2 Aluminum diatomic 1 Σg 286 458 172 0.624
P2H4 H2PPH2 7 A 169 111 -58 1.523
GaCl3 Gallium trichloride 3 E' 464 328 -136 1.416
GaCl3 Gallium trichloride 4 E' 131 -30 -161 -4.425
TiO2 Titanium dioxide 1 A1 959 304 -655 3.153
ZnCH2 Zinc methylene 3 A1 514 771 257 0.666
ZnCH2 Zinc methylene 4 B1 525 237 -288 2.212
ZnCH2 Zinc methylene 6 B2 544 800 256 0.680
KrF2 Krypton difluoride 3 Πu 235 151 -84 1.556
SF5Cl sulfur chloropentafluoride 3 A1 602 393 -209 1.531
SF5Cl sulfur chloropentafluoride 4 A1 402 285 -117 1.410
SF5Cl sulfur chloropentafluoride 5 B1 625 292 -333 2.138
SF5Cl sulfur chloropentafluoride 7 B2 505 198 -307 2.556
SF5Cl sulfur chloropentafluoride 9 E 579 336 -243 1.721
SF5Cl sulfur chloropentafluoride 10 E 441 258 -183 1.707
SF5Cl sulfur chloropentafluoride 11 E 397 158 -239 2.506
H3+ hydrogen trimer cation 2 E' 2521 1787 -735 1.411
AlH4- Aluminum tetrahydride anion 3 T2 1628 2046 418 0.796
Na2 Sodium diatomic 1 Σg 159 431 271 0.370
H2POH Phosphinous acid 9 A" 375 148 -227 2.539
ClONO chlorine nitrite 4 A' 406 610 204 0.665
CH3BO Borane, methyloxo- 7 E 897 1472 575 0.609
ONONO Nitrosyl nitrite 9 B2 380 581 201 0.654
BrONO2 Bromine nitrate 8 A" 728 477 -251 1.528
HSO3 HOSO2 3 A 1296 901 -395 1.438
HSO3 HOSO2 4 A 1097 644 -453 1.704
HSO3 HOSO2 5 A 759 528 -231 1.437
HSO3 HOSO2 6 A 538 381 -157 1.411
H2OH2O water dimer 6 A' 311 557 246 0.558
H2OH2O water dimer 7 A' 143 349 206 0.410
H2OH2O water dimer 8 A' 103 296 193 0.347
H2OH2O water dimer 10 A" 523 835 312 0.627
H2OH2O water dimer 11 A" 108 340 232 0.317
Mg2 Magnesium diatomic 1 Σg 51 135 83 0.380