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 MP2/STO-3G
Calculated values were scaled by 0.8719.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 461 -196 1.424
CH3OH Methyl alcohol 12 A" 200 355 155 0.564
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 687 -319 1.463
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 445 -227 1.510
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.459
C2H6O2S Dimethyl sulfone 6 A1 1013 591 -422 1.714
C2H6O2S Dimethyl sulfone 7 A1 703 450 -253 1.562
C2H6O2S Dimethyl sulfone 8 A1 496 255 -241 1.942
C2H6O2S Dimethyl sulfone 9 A1 294 185 -109 1.592
C2H6O2S Dimethyl sulfone 13 A2 326 184 -142 1.767
C2H6O2S Dimethyl sulfone 17 B1 1269 910 -359 1.395
C2H6O2S Dimethyl sulfone 18 B1 986 543 -443 1.816
C2H6O2S Dimethyl sulfone 19 B1 396 248 -148 1.599
C2H6O2S Dimethyl sulfone 20 B1 262 110 -152 2.389
C2H6O2S Dimethyl sulfone 27 B2 465 232 -233 2.001
CHONH2 formamide 12 A" 289 -529 -817 -0.546
HNCO Isocyanic acid 6 A" 656 466 -190 1.408
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 196 -80 1.410
CH3COCl Acetyl Chloride 15 A" 166 120 -46 1.387
CBr2F2 Methane, dibromodifluoro- 3 A1 140 310 170 0.451
C3F8 perfluoropropane 9 A1 151 91 -60 1.653
C3F8 perfluoropropane 13 A2 276 156 -120 1.774
C3F8 perfluoropropane 19 B1 219 136 -83 1.615
C3F8 perfluoropropane 27 B2 276 192 -84 1.441
CH3COCH2CH3 2-Butanone 33 A" 87 49 -38 1.760
CH3COOCH3 methyl acetate 27 A" 110 63 -47 1.750
C6H5NO2 Nitrobenzene 36 B2 265 169 -96 1.564
C6H4O2 parabenzoquinone 30 B3u 109 72 -36 1.507
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 82 -36 1.431
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 88 -35 1.398
C3H6O 2-Propen-1-ol 24 A 188 76 -112 2.475
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 131 -62 1.479
C2F4 Tetrafluoroethylene 9 B2u 218 153 -65 1.428
CH3CH2CHO Propanal 24 A" 135 85 -50 1.589
C4H8O2 1,4-Dioxane 19 Au 288 198 -90 1.457
CO2 Carbon dioxide 3 Πu 667 417 -250 1.599
C5H8 Cyclopentene 18 A' 254 64 -190 3.946
C4H8 cyclobutane 6 A1 199 92 -107 2.169
C3H4N2 1H-Pyrazole 21 A" 516 349 -167 1.480
C3H4N2 1H-Imidazole 21 A" 539 379 -160 1.422
C2H3N3 1H-1,2,4-Triazole 18 A" 640 376 -264 1.700
CH2N4 1H-Tetrazole 15 A" 578 386 -192 1.498
C2H4O3 trioxolane124 21 B 193 100 -93 1.928
C3H3N3 1,3,5-Triazine 5 A2' 1068 728 -340 1.467
C2H2N4 sym-tetrazine 13 B2u 883 448 -435 1.969
CF2O Carbonic difluoride 4 B1 774 549 -225 1.409
NH2CN cyanamide 5 A' 408 781 373 0.522
NH2CN cyanamide 6 A' 487 336 -151 1.451
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 117 -108 1.929
C4H6O2 2,3-Butanedione 21 Bg 240 79 -161 3.048
C4H6O2 2,3-Butanedione 30 Bu 250 171 -79 1.466
CH2CO Ketene 6 B1 528 366 -162 1.443
C3O2 Carbon suboxide 7 Πu 61 112 51 0.544
HCNO fulminic acid 5 Π 224 -612 -836 -0.366
CH3COF Acetyl fluoride 15 A" 123 84 -39 1.473
C5H8 1,4-Pentadiene 16 A 137 263 126 0.520
C5H8 1,4-Pentadiene 17 A 102 66 -36 1.535
COBr2 Carbonic dibromide 4 B1 757 437 -320 1.734
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.541
CH3NO3 Methyl nitrate 16 A" 758 479 -279 1.583
CH3SSCH3 Disulfide, dimethyl 13 A 117 77 -40 1.517
C2F2 difluoroacetylene 4 Πg 270 130 -140 2.070
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 87 -51 1.587
C6H8 1,4-Cyclohexadiene 19 B1u 108 71 -37 1.529
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1541 -1429 1.927
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1452 -1477 2.017
C5H8O Methyl cyclopropyl ketone 10 A' 1352 949 -403 1.425
C5H8O Methyl cyclopropyl ketone 12 A' 1170 688 -482 1.701
C5H8O Methyl cyclopropyl ketone 13 A' 1096 317 -779 3.459
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3090 2062 0.333
C5H8O Methyl cyclopropyl ketone 31 A" 865 1418 553 0.610
C5H8O Methyl cyclopropyl ketone 33 A" 601 1000 399 0.601
C5H8O Methyl cyclopropyl ketone 34 A" 265 518 253 0.512
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.039
C4N2 2-Butynedinitrile 3 Σg 692 500 -192 1.385
CaO Calcium monoxide 1 Σ 732 251 -481 2.919
GeO2 Germanium dioxide 3 Πu 196 103 -93 1.905
LiOH lithium hydroxide 3 Π 257 707 451 0.363
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 325 -131 1.405
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 105 -66 1.633
Si2H6 disilane 4 A1u 131 93 -38 1.411
FCO Carbonyl fluoride 1 A' 1862 3994 2133 0.466
FCO Carbonyl fluoride 2 A' 1026 692 -334 1.482
FCO+ Carbonyl fluoride cation 3 Π 650 351 -299 1.853
C2H Ethynyl radical 3 Π 372 850 478 0.437
CF3+ Trifluoromethyl cation 2 A2" 809 553 -256 1.464
C4H9N Cyclobutylamine 21 A' 174 97 -77 1.798
SF6 Sulfur Hexafluoride 1 A1g 774 551 -223 1.405
SF6 Sulfur Hexafluoride 4 T1u 616 362 -253 1.700
SF6 Sulfur Hexafluoride 5 T2g 525 302 -223 1.739
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.633
CH2OH Hydroxymethyl radical 8 A 482 781 299 0.617
CH2OH Hydroxymethyl radical 9 A 234 446 212 0.524
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 817 -319 1.390
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 125 -139 2.112
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 78 -280 4.591
SO2F2 Sulfuryl fluoride 1 A1 1269 788 -481 1.610
SO2F2 Sulfuryl fluoride 2 A1 848 591 -257 1.435
SO2F2 Sulfuryl fluoride 3 A1 544 262 -282 2.076
SO2F2 Sulfuryl fluoride 4 A1 385 196 -189 1.967
SO2F2 Sulfuryl fluoride 5 A2 388 194 -194 2.005
SO2F2 Sulfuryl fluoride 6 B1 885 609 -276 1.453
SO2F2 Sulfuryl fluoride 7 B1 539 231 -308 2.335
SO2F2 Sulfuryl fluoride 8 B2 1502 840 -662 1.788
SO2F2 Sulfuryl fluoride 9 B2 553 275 -278 2.007
OH- hydroxide anion 1 Σ 3738 2590 -1148 1.443
SeO2 Selenium dioxide 3 B2 966 1838 872 0.525
SO2 Sulfur dioxide 3 B2 1362 1785 423 0.763
SO3 Sulfur trioxide 1 A1' 1065 764 -301 1.394
SO3 Sulfur trioxide 2 A2" 498 165 -333 3.020
SO3 Sulfur trioxide 4 E' 530 247 -283 2.146
C2Cl2+ dichloroacetylene cation 5 Πu 233 150 -83 1.549
ClFO3 Perchloryl fluoride 1 A1 1061 768 -293 1.382
ClFO3 Perchloryl fluoride 2 A1 715 131 -584 5.458
ClFO3 Perchloryl fluoride 3 A1 549 54 -495 10.082
ClFO3 Perchloryl fluoride 4 E 1315 144 -1171 9.134
ClFO3 Perchloryl fluoride 5 E 589 75 -514 7.874
ClFO3 Perchloryl fluoride 6 E 405 24 -381 17.194
SiO2 silicon dioxide 3 Πu 273 65 -208 4.195
NaH sodium hydride 1 Σ 1172 1880 708 0.623
PF5 Phosphorus pentafluoride 4 A2" 575 401 -174 1.435
PF5 Phosphorus pentafluoride 6 E' 533 366 -167 1.457
PF5 Phosphorus pentafluoride 7 E' 174 99 -75 1.760
PF5 Phosphorus pentafluoride 8 E" 520 352 -168 1.477
NH3+ ammonia cation 2 A2" 903 606 -298 1.491
H2SO4 Sulfuric acid 3 A 1136 728 -408 1.560
H2SO4 Sulfuric acid 4 A 831 562 -270 1.480
H2SO4 Sulfuric acid 5 A 548 263 -285 2.086
H2SO4 Sulfuric acid 6 A 422 234 -188 1.805
H2SO4 Sulfuric acid 7 A 379 181 -197 2.090
H2SO4 Sulfuric acid 8 A 224 145 -79 1.541
H2SO4 Sulfuric acid 11 B 1157 772 -384 1.498
H2SO4 Sulfuric acid 12 B 882 586 -296 1.505
H2SO4 Sulfuric acid 13 B 558 254 -304 2.201
H2SO4 Sulfuric acid 14 B 506 248 -258 2.038
H2SO4 Sulfuric acid 15 B 288 201 -87 1.431
NaF sodium fluoride 1 Σ 536 797 262 0.672
MgH2 magnesium dihydride 2 Σu 1572 2166 594 0.726
HNO3 Nitric acid 6 A' 647 469 -178 1.379
HNO3 Nitric acid 7 A' 579 389 -190 1.490
HNO3 Nitric acid 8 A" 762 478 -284 1.593
SOCl2 thionyl chloride 4 A' 194 101 -93 1.918
SOCl2 thionyl chloride 5 A" 455 323 -132 1.407
H2O2 Hydrogen peroxide 4 A 371 139 -232 2.668
N2 Nitrogen diatomic 1 Σg 2359 1455 -904 1.621
O2+ diatomic oxygen cation 1 Σg 1906 926 -980 2.057
HN3 hydrogen azide 6 A" 607 388 -219 1.564
F2SO Thionyl Fluoride 3 A' 530 364 -167 1.459
F2SO Thionyl Fluoride 4 A' 378 252 -126 1.498
F2SO Thionyl Fluoride 6 A" 393 267 -125 1.469
FOOF Perfluoroperoxide 2 A 630 990 360 0.636
FOOF Perfluoroperoxide 4 A 202 128 -74 1.584
FOOF Perfluoroperoxide 5 B 614 1136 522 0.541
GaF3 Gallium trifluoride 2 A2" 202 121 -81 1.665
GaF3 Gallium trifluoride 3 E' 745 405 -340 1.840
GaF3 Gallium trifluoride 4 E' 192 -261 -453 -0.735
SeF6 Selenium hexafluoride 4 T1u 437 298 -139 1.464
SeF6 Selenium hexafluoride 5 T2g 405 270 -135 1.500
SeF6 Selenium hexafluoride 6 T2u 264 186 -78 1.419
AlH3 aluminum trihydride 3 E' 1883 2303 420 0.818
AsF5 Arsenic pentafluoride 7 E' 123 84 -39 1.462
HSO3F Fluorosulfonic acid 3 A 1243 803 -440 1.547
HSO3F Fluorosulfonic acid 4 A 1150 757 -393 1.519
HSO3F Fluorosulfonic acid 5 A 896 603 -293 1.485
HSO3F Fluorosulfonic acid 6 A 823 570 -253 1.443
HSO3F Fluorosulfonic acid 7 A 562 265 -297 2.120
HSO3F Fluorosulfonic acid 8 A 551 260 -291 2.119
HSO3F Fluorosulfonic acid 9 A 518 239 -279 2.163
HSO3F Fluorosulfonic acid 10 A 409 226 -183 1.810
HSO3F Fluorosulfonic acid 11 A 390 185 -205 2.107
HSO3F Fluorosulfonic acid 12 A 266 172 -94 1.548
FNO Nitrosyl fluoride 1 A' 1844 1172 -672 1.574
FNO3 Fluorine nitrate 8 A" 709 460 -249 1.540
FNO3 Fluorine nitrate 9 A" 152 95 -57 1.606
SO2Cl2 Sulfuryl chloride 2 A1 577 369 -208 1.563
SO2Cl2 Sulfuryl chloride 3 A1 408 222 -186 1.842
SO2Cl2 Sulfuryl chloride 4 A1 218 96 -122 2.268
SO2Cl2 Sulfuryl chloride 5 A2 282 144 -138 1.964
SO2Cl2 Sulfuryl chloride 6 B1 586 350 -236 1.675
SO2Cl2 Sulfuryl chloride 7 B1 388 191 -197 2.029
SO2Cl2 Sulfuryl chloride 9 B2 362 202 -160 1.791
NH2OH hydroxylamine 9 A" 386 182 -204 2.126
N2O Nitrous oxide 2 Σ 1298 892 -406 1.455
N2O Nitrous oxide 3 Π 596 381 -215 1.564
Cl3PO Phosphoryl chloride 3 A1 266 190 -76 1.402
Cl3PO Phosphoryl chloride 5 E 333 227 -106 1.467
Cl3PO Phosphoryl chloride 6 E 187 129 -58 1.446
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.682
O3 Ozone 3 B2 1042 2417 1374 0.431
BN boron nitride 1 Σ 1520 1991 470 0.764
OClO Chlorine dioxide 2 A1 448 212 -236 2.110
OClO Chlorine dioxide 3 B2 1110 536 -575 2.073
NO+ nitric oxide cation 1 Σ 2377 1075 -1302 2.212
NO2 Nitrogen dioxide 3 B2 1618 2062 444 0.785
N2O3 Dinitrogen trioxide 6 A' 241 356 115 0.676
N2O3 Dinitrogen trioxide 7 A' 205 322 117 0.636
N2O3 Dinitrogen trioxide 9 A" 63 207 144 0.305
NS+ nitrogen sulfide cation 1 Σ 1415 666 -749 2.123
NaK Sodium Potassium 1 Σ 124 246 122 0.504
FO Oxygen monofluoride 1 Σ 1053 3615 2562 0.291
C3 carbon trimer 3 Πu 63 184 121 0.344
CaOH Calcium monohydroxide 2 Σ 353 630 277 0.561
CaOH Calcium monohydroxide 3 Π 609 -215 -824 -2.833
NaO sodium monoxide 1 Σ 492 743 251 0.662
BrNO Nitrosyl bromide 1 A' 1832 1231 -602 1.489
ClNO2 Nitryl chloride 4 B1 652 448 -204 1.456
GaCl3 Gallium trichloride 3 E' 464 331 -133 1.404
GaCl3 Gallium trichloride 4 E' 131 63 -68 2.073
H2S2 Disulfane 4 A 417 287 -130 1.454
F3PO Phosphoryl fluoride 3 A1 472 325 -147 1.450
F3PO Phosphoryl fluoride 5 E 482 272 -210 1.769
F3PO Phosphoryl fluoride 6 E 336 205 -131 1.635
GaH3 Gallium trihydride 4 E' 758 542 -216 1.398
SF5Cl sulfur chloropentafluoride 3 A1 602 405 -197 1.486
SF5Cl sulfur chloropentafluoride 4 A1 402 292 -110 1.378
SF5Cl sulfur chloropentafluoride 5 B1 625 296 -329 2.110
SF5Cl sulfur chloropentafluoride 7 B2 505 201 -304 2.507
SF5Cl sulfur chloropentafluoride 9 E 579 342 -237 1.693
SF5Cl sulfur chloropentafluoride 10 E 441 264 -177 1.669
SF5Cl sulfur chloropentafluoride 11 E 397 165 -232 2.403
CaF Calcium monofluoride 1 Σ 581 17 -564 34.659
SO+ sulfur monoxide cation 1 Σ 1360 720 -640 1.888
SO Sulfur monoxide 1 Σ 1069 749 -319 1.426
GaF Gallium monofluoride 1 Σ 622 1003 381 0.620
MgH+ magnesium monohydride cation 1 Σ 1699 2136 437 0.795
PO+ phosphorus monoxide cation 1 Σ 1405 925 -480 1.519
ClONO2 Chlorine nitrate 8 A" 711 461 -250 1.541
ClONO2 Chlorine nitrate 9 A" 124 73 -51 1.696
FO2 Dioxygen monofluoride 3 A' 376 273 -103 1.378
SCN thiocyanato radical 1 Σ 1942 2919 977 0.665
ClOO chloroperoxy radical 2 A' 414 660 246 0.627
ClOO chloroperoxy radical 3 A' 201 357 155 0.565
PN Phosphorus mononitride 1 Σ 1337 764 -573 1.750
AlH4- Aluminum tetrahydride anion 3 T2 1628 2110 482 0.771
OBrO OBrO 2 A1 312 195 -117 1.599
OBrO OBrO 3 B2 849 543 -305 1.562
NCO isocyanato radical 2 Σ 1267 822 -445 1.541
H2OH2O water dimer 6 A' 311 464 153 0.670
H2OH2O water dimer 7 A' 143 277 134 0.516
H2OH2O water dimer 8 A' 103 236 133 0.436
H2OH2O water dimer 11 A" 108 289 181 0.373
Na2 Sodium diatomic 1 Σg 159 444 285 0.359
F3- trifluoride anion 2 Σu 550 839 289 0.655
H2POH Phosphinous acid 9 A" 375 112 -264 3.364
AsN Arsenic mononitride 1 Σ 1069 536 -532 1.992
Mg2 Magnesium diatomic 1 Σg 51 194 143 0.264
SF3 Sulfur trifluoride 5 A" 682 235 -447 2.901
BrONO2 Bromine nitrate 8 A" 728 462 -266 1.576
HNB hydrogen nitrogen boron 3 Π 433 629 196 0.688
NNS Nitrogen sulfide 1 Σ 2048 1478 -570 1.386
ClONO chlorine nitrite 1 A' 1715 1239 -476 1.384
ClONO chlorine nitrite 4 A' 406 589 183 0.689
CH3BO Borane, methyloxo- 7 E 897 1503 606 0.597
BrONO Bromine nitrite 1 A' 1723 1195 -529 1.443
HSO3 HOSO2 3 A 1296 907 -389 1.429
ZnCH2 Zinc methylene 4 B1 525 834 310 0.629
ZnCH2 Zinc methylene 6 B2 544 268 -276 2.031
ONONO Nitrosyl nitrite 1 A1 1740 1212 -528 1.435
ONONO Nitrosyl nitrite 7 B2 1697 1177 -520 1.442
ONONO Nitrosyl nitrite 9 B2 380 565 185 0.673