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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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 B3PW91/STO-3G
Calculated values were scaled by 0.885.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.678
CH3COOH Acetic acid 11 A' 657 460 -197 1.428
CH3COOH Acetic acid 18 A" 93 55 -38 1.681
CH3OH Methyl alcohol 12 A" 200 360 160 0.555
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.364
C2H6O2S Dimethyl sulfone 6 A1 1013 745 -268 1.359
C2H6O2S Dimethyl sulfone 8 A1 496 263 -233 1.886
C2H6O2S Dimethyl sulfone 9 A1 294 199 -95 1.475
C2H6O2S Dimethyl sulfone 13 A2 326 182 -144 1.788
C2H6O2S Dimethyl sulfone 19 B1 396 251 -145 1.576
C2H6O2S Dimethyl sulfone 20 B1 262 95 -167 2.751
C2H6O2S Dimethyl sulfone 26 B2 771 509 -262 1.514
C2H6O2S Dimethyl sulfone 27 B2 465 252 -213 1.845
CHONH2 formamide 12 A" 289 -321 -609 -0.901
HNCO Isocyanic acid 6 A" 656 465 -191 1.412
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.444
CH3COCl Acetyl Chloride 15 A" 166 114 -52 1.457
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.469
CF4 Carbon tetrafluoride 2 E 435 318 -117 1.369
C3F8 perfluoropropane 8 A1 318 229 -89 1.388
C3F8 perfluoropropane 9 A1 151 93 -58 1.617
C3F8 perfluoropropane 13 A2 276 149 -127 1.852
C3F8 perfluoropropane 19 B1 219 135 -84 1.627
C3F8 perfluoropropane 26 B2 337 247 -90 1.362
C3F8 perfluoropropane 27 B2 276 184 -92 1.502
CH3COOCH3 methyl acetate 26 A" 136 94 -42 1.442
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.487
C6H5NO2 Nitrobenzene 36 B2 265 161 -104 1.650
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.405
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 84 -34 1.398
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 91 -32 1.359
C3H6O 2-Propen-1-ol 24 A 188 78 -111 2.426
CH3OCHO methyl formate 18 A" 130 86 -44 1.516
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 127 -66 1.515
C2F4 Tetrafluoroethylene 7 B2g 508 354 -154 1.437
C2F4 Tetrafluoroethylene 9 B2u 218 156 -62 1.398
CH3CH2CHO Propanal 24 A" 135 84 -51 1.604
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.434
CO2 Carbon dioxide 3 Πu 667 439 -228 1.518
C5H8 Cyclopentene 18 A' 254 45 -209 5.669
C4H8 cyclobutane 6 A1 199 84 -115 2.380
C2H3N3 1H-1,2,4-Triazole 18 A" 640 413 -227 1.550
CH2N4 1H-Tetrazole 15 A" 578 424 -154 1.363
C2H4O3 trioxolane124 21 B 193 86 -107 2.245
C2H2N4 sym-tetrazine 5 Au 335 229 -106 1.464
C2H2N4 sym-tetrazine 18 B3u 254 180 -74 1.411
CF2O Carbonic difluoride 4 B1 774 561 -213 1.381
CF3CN Acetonitrile, trifluoro- 8 E 196 141 -55 1.392
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 124 -101 1.821
C4H6O2 2,3-Butanedione 16 Au 48 28 -20 1.710
C4H6O2 2,3-Butanedione 21 Bg 240 62 -178 3.858
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.423
C3O2 Carbon suboxide 7 Πu 61 114 53 0.533
HCNO fulminic acid 5 Π 224 -343 -567 -0.653
CH3COF Acetyl fluoride 15 A" 123 74 -49 1.663
C5H8 1,4-Pentadiene 16 A 137 265 128 0.518
C5H8 1,4-Pentadiene 17 A 102 67 -35 1.519
COBr2 Carbonic dibromide 4 B1 757 452 -305 1.675
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.528
CH3NO3 Methyl nitrate 16 A" 758 494 -264 1.534
CH3SSCH3 Disulfide, dimethyl 13 A 117 77 -40 1.510
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 84 -54 1.635
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1645 -1325 1.805
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1439 -1490 2.035
C5H8O Methyl cyclopropyl ketone 10 A' 1352 937 -415 1.443
C5H8O Methyl cyclopropyl ketone 12 A' 1170 689 -481 1.699
C5H8O Methyl cyclopropyl ketone 13 A' 1096 321 -775 3.412
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3087 2059 0.333
C5H8O Methyl cyclopropyl ketone 31 A" 865 1402 537 0.617
C5H8O Methyl cyclopropyl ketone 33 A" 601 987 386 0.609
C5H8O Methyl cyclopropyl ketone 34 A" 265 527 262 0.502
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.017
GaAs Gallium arsenide 1 Σ 215 385 170 0.558
CaO Calcium monoxide 1 Σ 732 504 -228 1.453
GeO2 Germanium dioxide 2 Σu 1062 775 -286 1.369
GeO2 Germanium dioxide 3 Πu 196 110 -85 1.776
LiOH lithium hydroxide 3 Π 257 649 393 0.395
SiF2+ Silicon difluoride cation 2 A1 350 247 -103 1.418
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.394
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.420
Si2H6 disilane 4 A1u 131 88 -43 1.489
CH3OCH2CN Methoxyacetonitrile 15 A' 243 154 -89 1.578
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.399
FCO+ Carbonyl fluoride cation 3 Π 650 385 -265 1.690
C2H5 Ethyl radical 9 A' 528 384 -144 1.374
CH3OO methylperoxy radical 12 A" 170 110 -60 1.545
CF3+ Trifluoromethyl cation 2 A2" 809 548 -261 1.477
C4H9N Cyclobutylamine 21 A' 174 98 -76 1.773
SF6 Sulfur Hexafluoride 1 A1g 774 561 -213 1.380
SF6 Sulfur Hexafluoride 4 T1u 616 346 -269 1.777
SF6 Sulfur Hexafluoride 5 T2g 525 289 -236 1.818
SF6 Sulfur Hexafluoride 6 T2u 347 201 -146 1.724
CH2OH Hydroxymethyl radical 9 A 234 482 248 0.485
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 835 -301 1.361
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 140 -124 1.892
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.089
SO2F2 Sulfuryl fluoride 1 A1 1269 832 -437 1.525
SO2F2 Sulfuryl fluoride 2 A1 848 600 -248 1.414
SO2F2 Sulfuryl fluoride 3 A1 544 254 -290 2.142
SO2F2 Sulfuryl fluoride 4 A1 385 184 -201 2.093
SO2F2 Sulfuryl fluoride 5 A2 388 186 -202 2.091
SO2F2 Sulfuryl fluoride 6 B1 885 638 -247 1.387
SO2F2 Sulfuryl fluoride 7 B1 539 241 -298 2.241
SO2F2 Sulfuryl fluoride 8 B2 1502 948 -554 1.584
SO2F2 Sulfuryl fluoride 9 B2 553 270 -283 2.044
OH- hydroxide anion 1 Σ 3738 2491 -1248 1.501
SO2 Sulfur dioxide 2 A1 518 365 -153 1.419
SO2 Sulfur dioxide 3 B2 1362 941 -421 1.448
SO3 Sulfur trioxide 1 A1' 1065 705 -360 1.510
SO3 Sulfur trioxide 2 A2" 498 157 -341 3.170
SO3 Sulfur trioxide 3 E' 1391 906 -485 1.536
SO3 Sulfur trioxide 4 E' 530 251 -279 2.110
C2Cl2+ dichloroacetylene cation 5 Πu 233 153 -80 1.519
HClO4 perchloric acid 2 A' 1307 873 -434 1.496
HClO4 perchloric acid 3 A' 1180 609 -571 1.939
HClO4 perchloric acid 4 A' 1038 540 -498 1.923
HClO4 perchloric acid 5 A' 711 388 -323 1.833
HClO4 perchloric acid 6 A' 569 178 -391 3.192
HClO4 perchloric acid 7 A' 548 170 -378 3.228
HClO4 perchloric acid 8 A' 405 134 -271 3.028
HClO4 perchloric acid 9 A" 1242 609 -633 2.041
HClO4 perchloric acid 10 A" 576 179 -397 3.213
HClO4 perchloric acid 11 A" 408 135 -273 3.020
HClO4 perchloric acid 12 A" 191 -65 -256 -2.951
ClFO3 Perchloryl fluoride 1 A1 1061 546 -515 1.943
ClFO3 Perchloryl fluoride 2 A1 715 414 -301 1.726
ClFO3 Perchloryl fluoride 3 A1 549 169 -380 3.241
ClFO3 Perchloryl fluoride 4 E 1315 620 -695 2.122
ClFO3 Perchloryl fluoride 5 E 589 179 -410 3.286
ClFO3 Perchloryl fluoride 6 E 405 131 -274 3.100
SiO2 silicon dioxide 3 Πu 273 105 -168 2.599
BF3+ boron trifluoride cation 3 E' 1662 635 -1027 2.619
BF3+ boron trifluoride cation 4 E' 411 -228 -639 -1.804
NaH sodium hydride 1 Σ 1172 1791 619 0.654
PF5 Phosphorus pentafluoride 4 A2" 575 375 -200 1.532
PF5 Phosphorus pentafluoride 6 E' 533 340 -193 1.568
PF5 Phosphorus pentafluoride 7 E' 174 78 -96 2.228
PF5 Phosphorus pentafluoride 8 E" 520 329 -191 1.580
NH3+ ammonia cation 2 A2" 903 638 -265 1.416
H2SO4 Sulfuric acid 3 A 1136 807 -329 1.408
H2SO4 Sulfuric acid 4 A 831 572 -259 1.453
H2SO4 Sulfuric acid 5 A 548 260 -288 2.108
H2SO4 Sulfuric acid 6 A 422 234 -187 1.800
H2SO4 Sulfuric acid 7 A 379 171 -208 2.219
H2SO4 Sulfuric acid 8 A 224 138 -86 1.621
H2SO4 Sulfuric acid 12 B 882 610 -272 1.445
H2SO4 Sulfuric acid 13 B 558 257 -301 2.173
H2SO4 Sulfuric acid 14 B 506 247 -259 2.048
H2SO4 Sulfuric acid 15 B 288 206 -81 1.394
MgH2 magnesium dihydride 2 Σu 1572 2093 521 0.751
HNO3 Nitric acid 6 A' 647 468 -179 1.381
HNO3 Nitric acid 7 A' 579 381 -198 1.518
HNO3 Nitric acid 8 A" 762 497 -265 1.532
SOCl2 thionyl chloride 4 A' 194 121 -73 1.601
H2O2 Hydrogen peroxide 4 A 371 143 -228 2.600
HN3 hydrogen azide 5 A' 534 374 -161 1.430
HN3 hydrogen azide 6 A" 607 422 -185 1.438
F2SO Thionyl Fluoride 1 A' 1335 962 -373 1.388
F2SO Thionyl Fluoride 3 A' 530 342 -189 1.553
F2SO Thionyl Fluoride 4 A' 378 234 -144 1.616
F2SO Thionyl Fluoride 6 A" 393 262 -130 1.496
FOOF Perfluoroperoxide 2 A 630 919 289 0.686
FOOF Perfluoroperoxide 5 B 614 1100 486 0.558
GaF3 Gallium trifluoride 2 A2" 202 104 -98 1.940
GaF3 Gallium trifluoride 3 E' 745 363 -382 2.054
GaF3 Gallium trifluoride 4 E' 192 -290 -482 -0.661
SiF4 Silicon tetrafluoride 2 E 268 194 -74 1.379
SiF4 Silicon tetrafluoride 4 T2 389 278 -111 1.401
SeF6 Selenium hexafluoride 1 A1g 707 518 -189 1.366
SeF6 Selenium hexafluoride 4 T1u 437 273 -164 1.602
SeF6 Selenium hexafluoride 5 T2g 405 247 -158 1.638
SeF6 Selenium hexafluoride 6 T2u 264 170 -94 1.549
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.445
AsF5 Arsenic pentafluoride 6 E' 372 260 -112 1.431
AsF5 Arsenic pentafluoride 7 E' 123 56 -67 2.205
AsF5 Arsenic pentafluoride 8 E" 386 281 -105 1.375
HSO3F Fluorosulfonic acid 4 A 1150 819 -331 1.405
HSO3F Fluorosulfonic acid 5 A 896 628 -268 1.428
HSO3F Fluorosulfonic acid 6 A 823 582 -241 1.414
HSO3F Fluorosulfonic acid 7 A 562 259 -303 2.166
HSO3F Fluorosulfonic acid 8 A 551 255 -296 2.161
HSO3F Fluorosulfonic acid 9 A 518 244 -274 2.121
HSO3F Fluorosulfonic acid 10 A 409 230 -179 1.780
HSO3F Fluorosulfonic acid 11 A 390 175 -215 2.229
HSO3F Fluorosulfonic acid 12 A 266 164 -102 1.622
FNO3 Fluorine nitrate 7 A' 303 214 -89 1.417
FNO3 Fluorine nitrate 8 A" 709 460 -249 1.543
ClF3 Chlorine trifluoride 4 B1 328 185 -143 1.774
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.464
SO2Cl2 Sulfuryl chloride 1 A1 1205 846 -359 1.424
SO2Cl2 Sulfuryl chloride 2 A1 577 390 -187 1.479
SO2Cl2 Sulfuryl chloride 3 A1 408 238 -170 1.711
SO2Cl2 Sulfuryl chloride 4 A1 218 108 -110 2.026
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.813
SO2Cl2 Sulfuryl chloride 6 B1 586 400 -186 1.463
SO2Cl2 Sulfuryl chloride 7 B1 388 211 -177 1.836
SO2Cl2 Sulfuryl chloride 8 B2 1434 948 -486 1.513
SO2Cl2 Sulfuryl chloride 9 B2 362 209 -153 1.735
NH2OH hydroxylamine 9 A" 386 202 -184 1.910
ZnCN Zinc monocyanide 2 Σ 418 696 278 0.601
ZnCN Zinc monocyanide 3 Π 212 153 -59 1.387
N2O Nitrous oxide 3 Π 596 390 -207 1.530
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.426
Cl3PO Phosphoryl chloride 5 E 333 224 -109 1.487
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.457
PCl5 Phosphorus pentachloride 7 E' 100 58 -42 1.732
OClO Chlorine dioxide 1 A1 946 659 -286 1.434
OClO Chlorine dioxide 2 A1 448 223 -225 2.010
OClO Chlorine dioxide 3 B2 1110 591 -519 1.877
N2O4 Dinitrogen tetroxide 6 B1u 755 550 -206 1.374
N2O4 Dinitrogen tetroxide 7 B2g 657 453 -204 1.452
N2O4 Dinitrogen tetroxide 9 B2u 265 83 -182 3.181
N2O4 Dinitrogen tetroxide 12 B3u 425 276 -149 1.542
N2O3 Dinitrogen trioxide 9 A" 63 112 49 0.561
NaK Sodium Potassium 1 Σ 124 242 118 0.514
Li2O dilithium oxide 3 Πu 112 168 57 0.664
C3 carbon trimer 3 Πu 63 144 80 0.441
CaOH Calcium monohydroxide 2 Σ 353 581 228 0.607
CaOH Calcium monohydroxide 3 Π 609 -265 -874 -2.301
C4 Carbon tetramer 4 Πg 323 169 -154 1.911
C4 Carbon tetramer 5 Πu 160 113 -47 1.411
ClNO2 Nitryl chloride 4 B1 652 461 -191 1.414
P2H4 H2PPH2 7 A 169 110 -59 1.538
GaCl3 Gallium trichloride 3 E' 464 328 -136 1.415
GaCl3 Gallium trichloride 4 E' 131 -33 -164 -3.991
TiO2 Titanium dioxide 1 A1 959 309 -650 3.101
H2S2 Disulfane 4 A 417 300 -117 1.390
F3PO Phosphoryl fluoride 2 A1 873 637 -236 1.371
F3PO Phosphoryl fluoride 3 A1 472 303 -169 1.557
F3PO Phosphoryl fluoride 5 E 482 263 -219 1.831
F3PO Phosphoryl fluoride 6 E 336 196 -140 1.712
KrF2 Krypton difluoride 3 Πu 235 147 -88 1.598
SF5Cl sulfur chloropentafluoride 3 A1 602 387 -215 1.555
SF5Cl sulfur chloropentafluoride 4 A1 402 280 -122 1.438
SF5Cl sulfur chloropentafluoride 5 B1 625 291 -334 2.149
SF5Cl sulfur chloropentafluoride 7 B2 505 196 -309 2.571
SF5Cl sulfur chloropentafluoride 9 E 579 334 -245 1.733
SF5Cl sulfur chloropentafluoride 10 E 441 256 -185 1.720
SF5Cl sulfur chloropentafluoride 11 E 397 157 -240 2.532
CaF Calcium monofluoride 1 Σ 581 419 -163 1.388
GaF Gallium monofluoride 1 Σ 622 1020 397 0.610
ClONO2 Chlorine nitrate 7 A' 273 190 -83 1.439
ClONO2 Chlorine nitrate 8 A" 711 470 -241 1.512
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.366
FO2 Dioxygen monofluoride 2 A' 579 990 410 0.585
ClOO chloroperoxy radical 3 A' 201 321 120 0.627
AlH4- Aluminum tetrahydride anion 3 T2 1628 2043 415 0.797
OBrO OBrO 2 A1 312 206 -106 1.514
OBrO OBrO 3 B2 849 565 -283 1.502
H2OH2O water dimer 6 A' 311 564 253 0.551
H2OH2O water dimer 7 A' 143 352 209 0.406
H2OH2O water dimer 8 A' 103 299 196 0.344
H2OH2O water dimer 10 A" 523 841 318 0.622
H2OH2O water dimer 11 A" 108 344 236 0.314
Na2 Sodium diatomic 1 Σg 159 429 270 0.371
F3- trifluoride anion 2 Σu 550 810 260 0.679
H2POH Phosphinous acid 9 A" 375 149 -227 2.524
H3+ hydrogen trimer cation 2 E' 2521 1785 -736 1.412
Mg2 Magnesium diatomic 1 Σg 51 273 222 0.187
BrONO2 Bromine nitrate 8 A" 728 471 -257 1.544
ClONO chlorine nitrite 4 A' 406 602 196 0.675
CH3BO Borane, methyloxo- 7 E 897 1473 576 0.609
ZnCH2 Zinc methylene 3 A1 514 758 245 0.677
ZnCH2 Zinc methylene 4 B1 525 1071 547 0.490
ZnCH2 Zinc methylene 6 B2 544 306 -238 1.776
ONONO Nitrosyl nitrite 9 B2 380 575 195 0.661