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 HF/CEP-31G
Calculated values were scaled by 0.9014.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
CH3OH Methyl alcohol 12 A" 200 290 90 0.689
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 637 -369 1.578
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 265 -117 1.444
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 227 -81 1.357
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.457
C2H6O2S Dimethyl sulfone 6 A1 1013 653 -360 1.552
C2H6O2S Dimethyl sulfone 7 A1 703 504 -199 1.395
C2H6O2S Dimethyl sulfone 8 A1 496 252 -244 1.966
C2H6O2S Dimethyl sulfone 9 A1 294 205 -89 1.432
C2H6O2S Dimethyl sulfone 13 A2 326 205 -121 1.588
C2H6O2S Dimethyl sulfone 18 B1 986 670 -316 1.471
C2H6O2S Dimethyl sulfone 19 B1 396 235 -161 1.686
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.811
C2H6O2S Dimethyl sulfone 27 B2 465 264 -201 1.759
HCN+ hydrogen cyanide cation 2 Σ 1800 1237 -563 1.455
CH3CH2NH2 Ethylamine 13 A' 773 572 -201 1.351
CHONH2 formamide 12 A" 289 497 209 0.580
CH3NO2 Methane, nitro- 11 A" 1583 3065 1482 0.516
CBr2F2 Methane, dibromodifluoro- 3 A1 140 313 173 0.448
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.927
C4H9N Pyrrolidine 36 A" 65 25 -40 2.581
C5H8 Cyclopentene 18 A' 254 157 -97 1.619
C4H8 cyclobutane 6 A1 199 148 -51 1.343
C2H2N4 sym-tetrazine 18 B3u 254 383 129 0.662
N2H4 Hydrazine 12 B 966 676 -290 1.428
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.331
C6H4 Benzyne 24 B2 472 340 -132 1.388
C2H3NO3 Oxamic acid 21 A" 162 52 -110 3.127
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C3O2 Carbon suboxide 7 Πu 61 158 97 0.386
HCNO fulminic acid 5 Π 224 461 237 0.487
HCNO fulminic acid 3 Σ 1254 817 -437 1.535
COBr2 Carbonic dibromide 4 B1 757 485 -272 1.560
COBr2 Carbonic dibromide 6 B2 512 344 -168 1.486
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
CH3SSCH3 Disulfide, dimethyl 13 A 117 67 -50 1.754
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1659 -1311 1.790
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1447 -1482 2.025
C5H8O Methyl cyclopropyl ketone 10 A' 1352 981 -371 1.378
C5H8O Methyl cyclopropyl ketone 11 A' 1201 882 -319 1.362
C5H8O Methyl cyclopropyl ketone 12 A' 1170 730 -440 1.603
C5H8O Methyl cyclopropyl ketone 13 A' 1096 356 -740 3.077
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3005 1977 0.342
C5H8O Methyl cyclopropyl ketone 31 A" 865 1439 574 0.601
C5H8O Methyl cyclopropyl ketone 32 A" 822 1188 366 0.692
C5H8O Methyl cyclopropyl ketone 33 A" 601 1065 464 0.565
C5H8O Methyl cyclopropyl ketone 34 A" 265 592 327 0.447
CaO Calcium monoxide 1 Σ 732 450 -282 1.627
MgO magnesium oxide 1 Σ 785 542 -244 1.450
SiF2+ Silicon difluoride cation 2 A1 350 241 -109 1.451
SiF2 Silicon difluoride 2 A1 278 209 -70 1.334
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.411
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C4N2 2-Butynedinitrile 7 Πg 263 150 -113 1.751
CN Cyano radical 1 Σ 2069 1479 -589 1.398
C2H+ Ethynyl cation 3 Π 550 829 279 0.663
C4H6O Cyclobutanone 20 B1 63 43 -20 1.455
C4H6O Cyclobutanone 13 A2 909 678 -231 1.341
Si2H6 disilane 4 A1u 131 98 -33 1.340
SO2F2 Sulfuryl fluoride 1 A1 1269 734 -535 1.729
SO2F2 Sulfuryl fluoride 2 A1 848 524 -324 1.619
SO2F2 Sulfuryl fluoride 3 A1 544 318 -226 1.712
SO2F2 Sulfuryl fluoride 4 A1 385 226 -159 1.703
SO2F2 Sulfuryl fluoride 5 A2 388 221 -167 1.752
SO2F2 Sulfuryl fluoride 7 B1 539 274 -265 1.968
SO2F2 Sulfuryl fluoride 8 B2 1502 599 -903 2.509
SO2F2 Sulfuryl fluoride 9 B2 553 298 -255 1.853
C6H5O phenoxy radical 4 A1 1550 3063 1513 0.506
C6H5O phenoxy radical 5 A1 1481 3034 1553 0.488
C6H5O phenoxy radical 11 A1 515 765 250 0.673
C6H5O phenoxy radical 23 B2 1515 3048 1533 0.497
LiOH lithium hydroxide 3 Π 257 495 239 0.518
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.339
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 143 -121 1.848
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.633
SF6 Sulfur Hexafluoride 4 T1u 616 415 -201 1.484
SF6 Sulfur Hexafluoride 5 T2g 525 351 -174 1.495
SF6 Sulfur Hexafluoride 6 T2u 347 243 -104 1.427
CH3 Methyl radical 2 A2" 606 436 -171 1.392
CH2OH Hydroxymethyl radical 9 A 234 347 113 0.674
H2CCCCH2 Butatriene 16 B3g 330 197 -133 1.678
C3H3 Propargyl radical 7 B1 490 359 -131 1.366
SO2 Sulfur dioxide 3 B2 1362 960 -402 1.419
SO3 Sulfur trioxide 1 A1' 1065 673 -392 1.583
SO3 Sulfur trioxide 2 A2" 498 242 -256 2.060
SO3 Sulfur trioxide 3 E' 1391 724 -667 1.920
SO3 Sulfur trioxide 4 E' 530 279 -251 1.903
SeS- selenium monosulfide anion 1 Σ 469 286 -183 1.641
C2Cl2+ dichloroacetylene cation 5 Πu 233 169 -64 1.381
HClO4 perchloric acid 3 A' 1180 688 -492 1.715
HClO4 perchloric acid 4 A' 1038 174 -864 5.957
HClO4 perchloric acid 5 A' 711 134 -577 5.324
HClO4 perchloric acid 6 A' 569 88 -481 6.502
HClO4 perchloric acid 7 A' 548 62 -486 8.889
HClO4 perchloric acid 8 A' 405 41 -364 9.771
HClO4 perchloric acid 9 A" 1242 197 -1045 6.305
HClO4 perchloric acid 10 A" 576 191 -385 3.018
HClO4 perchloric acid 11 A" 408 39 -369 10.437
HClO4 perchloric acid 12 A" 191 -48 -239 -3.947
ClFO3 Perchloryl fluoride 1 A1 1061 752 -309 1.412
ClFO3 Perchloryl fluoride 2 A1 715 65 -650 11.085
ClFO3 Perchloryl fluoride 3 A1 549 56 -493 9.835
ClFO3 Perchloryl fluoride 4 E 1315 95 -1220 13.770
ClFO3 Perchloryl fluoride 5 E 589 42 -547 14.148
ClFO3 Perchloryl fluoride 6 E 405 24 -381 16.627
PF5 Phosphorus pentafluoride 7 E' 174 113 -61 1.533
PF5 Phosphorus pentafluoride 8 E" 520 383 -137 1.359
NH3 Ammonia 2 A1 950 561 -389 1.693
H2SO4 Sulfuric acid 3 A 1136 718 -418 1.582
H2SO4 Sulfuric acid 4 A 831 516 -316 1.612
H2SO4 Sulfuric acid 5 A 548 339 -209 1.617
H2SO4 Sulfuric acid 6 A 422 293 -128 1.437
H2SO4 Sulfuric acid 7 A 379 220 -158 1.720
H2SO4 Sulfuric acid 11 B 1157 734 -423 1.576
H2SO4 Sulfuric acid 12 B 882 632 -250 1.395
H2SO4 Sulfuric acid 13 B 558 301 -257 1.855
H2SO4 Sulfuric acid 14 B 506 293 -213 1.729
SOCl2 thionyl chloride 1 A' 1251 658 -593 1.900
H2O2 Hydrogen peroxide 4 A 371 40 -331 9.330
MgF2 Magnesium fluoride 3 Πu 165 118 -47 1.397
F2SO Thionyl Fluoride 1 A' 1335 792 -543 1.687
F2SO Thionyl Fluoride 3 A' 530 373 -158 1.423
F2SO Thionyl Fluoride 4 A' 378 280 -97 1.348
F2SO Thionyl Fluoride 6 A" 393 272 -121 1.444
FOOF Perfluoroperoxide 2 A 630 956 326 0.659
FOOF Perfluoroperoxide 5 B 614 971 357 0.632
SF4 Sulfur tetrafluoride 3 A1 532 393 -139 1.354
SF4 Sulfur tetrafluoride 4 A1 228 136 -92 1.677
HSO3F Fluorosulfonic acid 3 A 1243 725 -518 1.716
HSO3F Fluorosulfonic acid 4 A 1150 714 -436 1.610
HSO3F Fluorosulfonic acid 5 A 896 612 -284 1.464
HSO3F Fluorosulfonic acid 6 A 823 516 -307 1.595
HSO3F Fluorosulfonic acid 7 A 562 328 -234 1.711
HSO3F Fluorosulfonic acid 8 A 551 308 -243 1.791
HSO3F Fluorosulfonic acid 9 A 518 293 -225 1.765
HSO3F Fluorosulfonic acid 10 A 409 270 -139 1.516
HSO3F Fluorosulfonic acid 11 A 390 225 -165 1.731
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.571
BrF5 bromine pentafluoride 6 B2 281 199 -82 1.411
SO2Cl2 Sulfuryl chloride 1 A1 1205 527 -678 2.287
SO2Cl2 Sulfuryl chloride 2 A1 577 408 -169 1.414
SO2Cl2 Sulfuryl chloride 3 A1 408 240 -168 1.701
SO2Cl2 Sulfuryl chloride 4 A1 218 154 -64 1.418
SO2Cl2 Sulfuryl chloride 5 A2 282 177 -105 1.595
SO2Cl2 Sulfuryl chloride 7 B1 388 235 -153 1.648
SO2Cl2 Sulfuryl chloride 8 B2 1434 580 -854 2.472
SO2Cl2 Sulfuryl chloride 9 B2 362 225 -137 1.606
N2O Nitrous oxide 2 Σ 1298 810 -488 1.602
N2O Nitrous oxide 3 Π 596 407 -189 1.464
S2Cl2 Disulfur dichloride 4 A 95 66 -29 1.446
Cl3PO Phosphoryl chloride 1 A1 1322 857 -465 1.542
Cl3PO Phosphoryl chloride 3 A1 266 200 -66 1.333
Cl3PO Phosphoryl chloride 5 E 333 240 -93 1.390
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.519
PCl5 Phosphorus pentachloride 7 E' 100 68 -32 1.470
OClO Chlorine dioxide 1 A1 946 619 -327 1.529
OClO Chlorine dioxide 2 A1 448 256 -192 1.750
OClO Chlorine dioxide 3 B2 1110 796 -314 1.395
NO Nitric oxide 1 Σ 1904 1055 -850 1.806
N2O4 Dinitrogen tetroxide 3 Ag 265 400 135 0.663
N2O4 Dinitrogen tetroxide 4 Au 82 45 -37 1.816
N2O3 Dinitrogen trioxide 6 A' 241 414 173 0.582
N2O3 Dinitrogen trioxide 7 A' 205 313 108 0.655
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.608
NS Mononitrogen monosulfide 1 Σ 1219 407 -812 2.995
VO Vanadium monoxide 1 Σ 1011 548 -463 1.846
Li2O dilithium oxide 3 Πu 112 195 83 0.572
FO Oxygen monofluoride 1 Σ 1053 2 -1051 673.507
C3 carbon trimer 3 Πu 63 335 271 0.189
MgOH magnesium hydroxide 3 Π 188 403 215 0.466
PO2 Phosphorus dioxide 1 A1 1076 781 -295 1.378
PO2 Phosphorus dioxide 3 B2 1328 803 -524 1.652
CaOH Calcium monohydroxide 2 Σ 353 508 155 0.695
Cu2 Copper dimer 1 Σg 265 176 -88 1.499
NCl nitrogen monochloride 1 Σ 828 13 -815 64.647
AlS Aluminum sulfide 1 Σ 617 377 -240 1.635
PS phosphorus sulfide 1 Σ 739 339 -400 2.177
CP Carbon monophosphide 1 Σ 1240 820 -420 1.512
S3- Sulfur trimer anion 3 B2 594 -240 -834 -2.480
S3 Sulfur trimer 2 A1 281 204 -77 1.378
BH3CO Borane carbonyl 4 A1 691 473 -218 1.462
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 203 -211 2.038
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 268 -161 1.599
Fe(CO)5 Iron pentacarbonyl 12 E' 543 405 -138 1.340
Fe(CO)5 Iron pentacarbonyl 13 E' 474 351 -124 1.353
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -35 -110 -2.104
Fe(CO)5 Iron pentacarbonyl 17 E" 375 266 -109 1.412
F3PO Phosphoryl fluoride 1 A1 1417 998 -419 1.420
F3PO Phosphoryl fluoride 2 A1 873 651 -222 1.341
F3PO Phosphoryl fluoride 5 E 482 334 -148 1.445
F3PO Phosphoryl fluoride 6 E 336 237 -99 1.415
ND3 Ammonia-d3 2 A1 748 430 -318 1.741
AlCl Aluminum monochloride 1 Σ 482 356 -126 1.355
SiH- silicon monohydride anion 1 Σ 2175 1592 -583 1.366
SF5Cl sulfur chloropentafluoride 5 B1 625 334 -291 1.869
SF5Cl sulfur chloropentafluoride 7 B2 505 243 -262 2.075
SF5Cl sulfur chloropentafluoride 9 E 579 394 -185 1.470
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.487
SF5Cl sulfur chloropentafluoride 11 E 397 184 -213 2.159
SiCl Clorosilylidyne 1 Σ 536 398 -137 1.345
NBr nitrogen monobromide 1 Σ 692 12 -680 58.065
H3O+ hydronium cation 2 A1 954 652 -302 1.464
HNO Nitrosyl hydride 1 A' 2684 3116 433 0.861
PO Phosphorus monoxide 1 Σ 1233 590 -643 2.090
AlO Aluminum monoxide 1 Σ 979 615 -365 1.593
HS2 Thiosulfeno radical 3 A' 596 418 -178 1.426
ClONO2 Chlorine nitrate 9 A" 124 85 -38 1.450
SCl sulfur monochloride 1 Σ 577 292 -285 1.978
BrO Bromine monoxide 1 Σ 726 1 -725 707.000
PF+ phosphorus monofluoride cation 1 Σ 1053 783 -270 1.345
PCl phosphorus chloride 1 Σ 551 399 -153 1.383
Cl3- trichloride anion 2 Σu 327 237 -90 1.377
SSO Disulfur monoxide 1 A' 1166 852 -315 1.370
OBrO OBrO 1 A1 799 574 -225 1.392
OBrO OBrO 2 A1 312 221 -91 1.412
AlN Aluminum nitride 1 Σ 747 507 -239 1.472
H2OH2O water dimer 7 A' 143 208 65 0.687
H2OH2O water dimer 8 A' 103 184 81 0.560
H2OH2O water dimer 11 A" 108 184 76 0.586
F3- trifluoride anion 2 Σu 550 29 -521 18.717
H2POH Phosphinous acid 9 A" 375 264 -111 1.422
Mg2 Magnesium diatomic 1 Σg 51 2 -49 24.966
ClS2 Sulfur chloride 1 A' 662 416 -246 1.591
HNB hydrogen nitrogen boron 3 Π 433 622 190 0.695
ZnCH3 Zinc monomethyl 6 E 315 587 272 0.536
NNS Nitrogen sulfide 2 Σ 752 313 -439 2.406
ClONO chlorine nitrite 4 A' 406 617 211 0.658
CH3BO Borane, methyloxo- 7 E 897 1446 549 0.620
ONONO Nitrosyl nitrite 9 B2 380 661 281 0.575