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
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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/6-31G
Calculated values were scaled by 0.9029.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
CH3CONH2 Acetamide 20 A 259 411 152 0.629
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3COCH3 Acetone 12 A2 77 57 -20 1.361
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 644 -362 1.563
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 270 -112 1.414
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 222 -86 1.388
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 213 -120 1.560
C2H6O2S Dimethyl sulfone 6 A1 1013 689 -324 1.470
C2H6O2S Dimethyl sulfone 8 A1 496 302 -194 1.643
C2H6O2S Dimethyl sulfone 9 A1 294 219 -75 1.344
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.569
C2H6O2S Dimethyl sulfone 19 B1 396 255 -141 1.555
C2H6O2S Dimethyl sulfone 20 B1 262 158 -104 1.658
C2H6O2S Dimethyl sulfone 27 B2 465 283 -182 1.643
CH3NH2 methyl amine 9 A' 780 575 -205 1.357
CH3CH2NH2 Ethylamine 13 A' 773 578 -195 1.338
CHONH2 formamide 12 A" 289 523 235 0.552
HNCO Isocyanic acid 4 A' 777 581 -196 1.337
HNCO Isocyanic acid 5 A' 577 302 -276 1.914
CBr2F2 Methane, dibromodifluoro- 3 A1 140 311 171 0.450
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.343
CH3COCH2CH3 2-Butanone 33 A" 87 31 -56 2.833
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.898
C5H8 Cyclopentene 18 A' 254 103 -151 2.459
C4H8 cyclobutane 6 A1 199 145 -54 1.370
C2H2N4 sym-tetrazine 18 B3u 254 392 138 0.648
N2H4 Hydrazine 7 A 377 555 178 0.679
N2H4 Hydrazine 12 B 966 659 -307 1.467
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.250
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.579
C3O2 Carbon suboxide 7 Πu 61 124 63 0.490
HCNO fulminic acid 3 Σ 1254 906 -349 1.385
HCNO fulminic acid 5 Π 224 458 234 0.489
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
COBr2 Carbonic dibromide 4 B1 757 497 -260 1.523
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.506
CH3SSCH3 Disulfide, dimethyl 13 A 117 70 -47 1.672
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1703 -1267 1.744
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1464 -1465 2.000
C5H8O Methyl cyclopropyl ketone 10 A' 1352 990 -362 1.366
C5H8O Methyl cyclopropyl ketone 11 A' 1201 891 -310 1.347
C5H8O Methyl cyclopropyl ketone 12 A' 1170 739 -431 1.584
C5H8O Methyl cyclopropyl ketone 13 A' 1096 370 -726 2.964
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3000 1972 0.343
C5H8O Methyl cyclopropyl ketone 31 A" 865 1462 597 0.592
C5H8O Methyl cyclopropyl ketone 32 A" 822 1213 391 0.678
C5H8O Methyl cyclopropyl ketone 33 A" 601 1078 477 0.558
C5H8O Methyl cyclopropyl ketone 34 A" 265 609 344 0.435
CaO Calcium monoxide 1 Σ 732 350 -383 2.095
MgO magnesium oxide 1 Σ 785 564 -222 1.393
LiOH lithium hydroxide 3 Π 257 443 186 0.580
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.385
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.496
C2H+ Ethynyl cation 3 Π 550 843 294 0.652
CH3 Methyl radical 2 A2" 606 438 -168 1.383
SF6 Sulfur Hexafluoride 4 T1u 616 434 -182 1.420
SF6 Sulfur Hexafluoride 5 T2g 525 363 -162 1.447
SF6 Sulfur Hexafluoride 6 T2u 347 247 -100 1.405
CH2OH Hydroxymethyl radical 9 A 234 344 110 0.680
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 127 -137 2.077
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 90 -268 3.997
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 351 108 0.692
SO2F2 Sulfuryl fluoride 1 A1 1269 837 -432 1.517
SO2F2 Sulfuryl fluoride 2 A1 848 619 -229 1.370
SO2F2 Sulfuryl fluoride 3 A1 544 354 -190 1.538
SO2F2 Sulfuryl fluoride 4 A1 385 255 -130 1.509
SO2F2 Sulfuryl fluoride 5 A2 388 242 -146 1.605
SO2F2 Sulfuryl fluoride 7 B1 539 314 -225 1.717
SO2F2 Sulfuryl fluoride 8 B2 1502 769 -733 1.953
SO2F2 Sulfuryl fluoride 9 B2 553 345 -208 1.601
HO2 Hydroperoxy radical 3 A' 1098 810 -287 1.354
CCl carbon monochloride 1 Σ 877 624 -253 1.405
CH2CHO Vinyloxy radical 11 A" 557 802 245 0.694
SO3 Sulfur trioxide 1 A1' 1065 729 -336 1.461
SO3 Sulfur trioxide 2 A2" 498 277 -221 1.800
SO3 Sulfur trioxide 3 E' 1391 836 -555 1.664
SO3 Sulfur trioxide 4 E' 530 325 -205 1.631
C2Cl2 dichloroacetylene 4 Πg 333 548 215 0.607
C2Cl2+ dichloroacetylene cation 4 Πg 318 464 147 0.684
HClO4 perchloric acid 3 A' 1180 693 -487 1.702
HClO4 perchloric acid 4 A' 1038 172 -866 6.038
HClO4 perchloric acid 5 A' 711 127 -584 5.595
HClO4 perchloric acid 6 A' 569 92 -477 6.173
HClO4 perchloric acid 7 A' 548 70 -478 7.778
HClO4 perchloric acid 8 A' 405 60 -345 6.779
HClO4 perchloric acid 9 A" 1242 203 -1039 6.106
HClO4 perchloric acid 10 A" 576 183 -393 3.143
HClO4 perchloric acid 11 A" 408 50 -358 8.172
HClO4 perchloric acid 12 A" 191 -115 -306 -1.662
SiO2 silicon dioxide 3 Πu 273 202 -71 1.351
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.350
NH3 Ammonia 2 A1 950 541 -409 1.757
H2SO4 Sulfuric acid 3 A 1136 789 -347 1.440
H2SO4 Sulfuric acid 4 A 831 607 -225 1.370
H2SO4 Sulfuric acid 5 A 548 368 -180 1.490
H2SO4 Sulfuric acid 6 A 422 298 -124 1.417
H2SO4 Sulfuric acid 7 A 379 249 -130 1.523
H2SO4 Sulfuric acid 11 B 1157 790 -367 1.465
H2SO4 Sulfuric acid 13 B 558 338 -220 1.649
H2SO4 Sulfuric acid 14 B 506 325 -181 1.557
SOCl2 thionyl chloride 1 A' 1251 748 -503 1.672
SOCl2 thionyl chloride 6 A" 284 213 -71 1.331
H2O2 Hydrogen peroxide 4 A 371 59 -312 6.305
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.407
F2SO Thionyl Fluoride 1 A' 1335 856 -479 1.559
F2SO Thionyl Fluoride 3 A' 530 395 -135 1.341
F2SO Thionyl Fluoride 6 A" 393 283 -110 1.387
FOOF Perfluoroperoxide 5 B 614 934 320 0.658
SF4 Sulfur tetrafluoride 4 A1 228 128 -100 1.784
HSO3F Fluorosulfonic acid 3 A 1243 808 -435 1.538
HSO3F Fluorosulfonic acid 4 A 1150 793 -357 1.450
HSO3F Fluorosulfonic acid 6 A 823 612 -211 1.345
HSO3F Fluorosulfonic acid 7 A 562 361 -201 1.559
HSO3F Fluorosulfonic acid 8 A 551 340 -211 1.621
HSO3F Fluorosulfonic acid 9 A 518 330 -188 1.570
HSO3F Fluorosulfonic acid 10 A 409 284 -125 1.439
HSO3F Fluorosulfonic acid 11 A 390 252 -138 1.545
FNO3 Fluorine nitrate 9 A" 152 100 -52 1.514
SO2Cl2 Sulfuryl chloride 1 A1 1205 627 -578 1.921
SO2Cl2 Sulfuryl chloride 2 A1 577 411 -166 1.404
SO2Cl2 Sulfuryl chloride 3 A1 408 268 -140 1.525
SO2Cl2 Sulfuryl chloride 4 A1 218 152 -66 1.438
SO2Cl2 Sulfuryl chloride 5 A2 282 183 -99 1.545
SO2Cl2 Sulfuryl chloride 7 B1 388 246 -142 1.576
SO2Cl2 Sulfuryl chloride 8 B2 1434 726 -708 1.976
SO2Cl2 Sulfuryl chloride 9 B2 362 232 -130 1.561
N2O Nitrous oxide 2 Σ 1298 931 -367 1.395
N2O Nitrous oxide 3 Π 596 401 -195 1.487
S2Cl2 Disulfur dichloride 4 A 95 64 -31 1.476
Cl3PO Phosphoryl chloride 1 A1 1322 921 -401 1.436
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.346
PCl5 Phosphorus pentachloride 2 A1' 370 235 -135 1.572
PCl5 Phosphorus pentachloride 6 E' 273 205 -68 1.331
PCl5 Phosphorus pentachloride 7 E' 100 70 -30 1.419
O3 Ozone 3 B2 1042 768 -274 1.357
OClO Chlorine dioxide 1 A1 946 611 -334 1.547
OClO Chlorine dioxide 2 A1 448 259 -189 1.727
OClO Chlorine dioxide 3 B2 1110 807 -303 1.375
N2O3 Dinitrogen trioxide 7 A' 205 295 90 0.696
N2O3 Dinitrogen trioxide 9 A" 63 127 64 0.496
NS Mononitrogen monosulfide 1 Σ 1219 390 -829 3.126
SiN Silicon nitride 1 Σ 1151 341 -811 3.379
VO Vanadium monoxide 1 Σ 1011 577 -434 1.752
FO Oxygen monofluoride 1 Σ 1053 24 -1029 44.033
C3 carbon trimer 3 Πu 63 248 185 0.255
TiO Titanium monoxide 1 Σ 1009 395 -614 2.557
PO2 Phosphorus dioxide 3 B2 1328 915 -413 1.451
CaOH Calcium monohydroxide 2 Σ 353 569 216 0.620
NCl nitrogen monochloride 1 Σ 828 26 -802 32.360
AlS Aluminum sulfide 1 Σ 617 381 -236 1.618
PS phosphorus sulfide 1 Σ 739 325 -414 2.274
CP Carbon monophosphide 1 Σ 1240 826 -414 1.501
S3- Sulfur trimer anion 3 B2 594 -262 -856 -2.267
S3 Sulfur trimer 2 A1 281 205 -76 1.373
S3 Sulfur trimer 3 B2 680 499 -181 1.362
BH3CO Borane carbonyl 4 A1 691 512 -179 1.349
F3PO Phosphoryl fluoride 1 A1 1417 1056 -361 1.341
F3PO Phosphoryl fluoride 5 E 482 348 -134 1.384
F3PO Phosphoryl fluoride 6 E 336 247 -89 1.358
ND3 Ammonia-d3 2 A1 748 414 -334 1.807
SiH- silicon monohydride anion 1 Σ 2175 1593 -582 1.366
SF5Cl sulfur chloropentafluoride 5 B1 625 348 -277 1.795
SF5Cl sulfur chloropentafluoride 7 B2 505 249 -256 2.025
SF5Cl sulfur chloropentafluoride 9 E 579 410 -169 1.411
SF5Cl sulfur chloropentafluoride 10 E 441 305 -136 1.444
SF5Cl sulfur chloropentafluoride 11 E 397 190 -207 2.088
HOClO Chlorous acid 3 A 978 698 -280 1.402
HOClO Chlorous acid 4 A 592 273 -319 2.168
SiCl Clorosilylidyne 1 Σ 536 401 -134 1.335
NBr nitrogen monobromide 1 Σ 692 96 -596 7.217
H3O+ hydronium cation 2 A1 954 629 -325 1.516
PO Phosphorus monoxide 1 Σ 1233 643 -590 1.917
AlO Aluminum monoxide 1 Σ 979 665 -314 1.472
HS2 Thiosulfeno radical 3 A' 596 389 -207 1.532
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.360
SCl sulfur monochloride 1 Σ 577 209 -367 2.755
BrO Bromine monoxide 1 Σ 726 73 -653 9.888
PCl phosphorus chloride 1 Σ 551 392 -160 1.407
OBrO OBrO 1 A1 799 573 -227 1.396
OBrO OBrO 2 A1 312 231 -81 1.350
AlN Aluminum nitride 1 Σ 747 548 -199 1.362
H2OH2O water dimer 8 A' 103 161 58 0.641
F3- trifluoride anion 2 Σu 550 390 -160 1.409
H2POH Phosphinous acid 9 A" 375 252 -123 1.489
Mg2 Magnesium diatomic 1 Σg 51 335 284 0.153
SF3 Sulfur trifluoride 5 A" 682 309 -372 2.204
ClS2 Sulfur chloride 1 A' 662 394 -268 1.679
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.516
NNS Nitrogen sulfide 2 Σ 752 305 -447 2.466
ClONO chlorine nitrite 4 A' 406 617 211 0.658
CH3BO Borane, methyloxo- 7 E 897 1455 559 0.616
ONONO Nitrosyl nitrite 9 B2 380 592 212 0.642