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/LANL2DZ
Calculated values were scaled by 0.8999.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.653
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3COCH3 Acetone 12 A2 77 26 -51 2.962
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 637 -369 1.578
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 277 -105 1.381
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 239 -94 1.393
C2H6O2S Dimethyl sulfone 6 A1 1013 676 -337 1.498
C2H6O2S Dimethyl sulfone 8 A1 496 282 -214 1.761
C2H6O2S Dimethyl sulfone 9 A1 294 217 -77 1.353
C2H6O2S Dimethyl sulfone 13 A2 326 221 -105 1.472
C2H6O2S Dimethyl sulfone 18 B1 986 732 -254 1.347
C2H6O2S Dimethyl sulfone 19 B1 396 252 -144 1.570
C2H6O2S Dimethyl sulfone 20 B1 262 170 -92 1.539
C2H6O2S Dimethyl sulfone 27 B2 465 289 -176 1.611
HCN+ hydrogen cyanide cation 2 Σ 1800 1284 -516 1.402
CHONH2 formamide 12 A" 289 513 224 0.563
CBr2F2 Methane, dibromodifluoro- 3 A1 140 300 160 0.466
C3H6O 2-Propen-1-ol 24 A 188 96 -92 1.964
C5H8 Cyclopentene 18 A' 254 107 -147 2.383
C4H8 cyclobutane 6 A1 199 146 -53 1.361
C2H2N4 sym-tetrazine 18 B3u 254 386 132 0.657
N2H4 Hydrazine 7 A 377 546 170 0.690
N2H4 Hydrazine 12 B 966 662 -304 1.459
C4H6O2 2,3-Butanedione 21 Bg 240 108 -132 2.220
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.853
C3O2 Carbon suboxide 7 Πu 61 143 82 0.427
HCNO fulminic acid 5 Π 224 468 244 0.479
HCNO fulminic acid 3 Σ 1254 864 -390 1.451
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
COBr2 Carbonic dibromide 4 B1 757 478 -279 1.583
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.532
CH3SSCH3 Disulfide, dimethyl 13 A 117 65 -52 1.806
C2F2 difluoroacetylene 4 Πg 270 469 199 0.576
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1670 -1300 1.778
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1457 -1472 2.011
C5H8O Methyl cyclopropyl ketone 10 A' 1352 979 -373 1.380
C5H8O Methyl cyclopropyl ketone 11 A' 1201 879 -322 1.367
C5H8O Methyl cyclopropyl ketone 12 A' 1170 729 -441 1.606
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.044
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3001 1973 0.343
C5H8O Methyl cyclopropyl ketone 31 A" 865 1447 582 0.598
C5H8O Methyl cyclopropyl ketone 32 A" 822 1196 374 0.687
C5H8O Methyl cyclopropyl ketone 33 A" 601 1068 467 0.562
C5H8O Methyl cyclopropyl ketone 34 A" 265 598 333 0.443
GaAs Gallium arsenide 1 Σ 215 119 -96 1.813
LiOH lithium hydroxide 3 Π 257 482 225 0.532
ZnS Zinc sulfide 1 Σ 459 339 -120 1.353
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.350
CaO Calcium monoxide 1 Σ 732 382 -350 1.918
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.507
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
CN Cyano radical 1 Σ 2069 1516 -552 1.364
C2H+ Ethynyl cation 3 Π 550 833 284 0.659
CH2OH Hydroxymethyl radical 9 A 234 340 106 0.688
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 93 -265 3.847
SF6 Sulfur Hexafluoride 6 T2u 347 248 -99 1.396
SF6 Sulfur Hexafluoride 5 T2g 525 368 -157 1.427
SF6 Sulfur Hexafluoride 4 T1u 616 428 -187 1.437
CCl carbon monochloride 1 Σ 877 626 -251 1.401
SO2F2 Sulfuryl fluoride 9 B2 553 342 -211 1.616
SO2F2 Sulfuryl fluoride 8 B2 1502 737 -765 2.039
SO2F2 Sulfuryl fluoride 7 B1 539 308 -231 1.753
SO2F2 Sulfuryl fluoride 5 A2 388 244 -144 1.587
SO2F2 Sulfuryl fluoride 4 A1 385 257 -128 1.500
SO2F2 Sulfuryl fluoride 3 A1 544 349 -195 1.557
SO2F2 Sulfuryl fluoride 2 A1 848 609 -239 1.393
SO2F2 Sulfuryl fluoride 1 A1 1269 787 -482 1.613
C4H9N Cyclobutylamine 21 A' 174 117 -57 1.491
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 130 -134 2.027
CH3CO Acetyl radical 4 A' 1420 2990 1570 0.475
CH2CHO Vinyloxy radical 11 A" 557 801 244 0.695
SO2 Sulfur dioxide 3 B2 1362 1006 -356 1.354
SO3 Sulfur trioxide 1 A1' 1065 731 -334 1.458
SO3 Sulfur trioxide 2 A2" 498 268 -230 1.859
SO3 Sulfur trioxide 3 E' 1391 824 -567 1.688
SO3 Sulfur trioxide 4 E' 530 324 -206 1.635
SeS- selenium monosulfide anion 1 Σ 469 246 -223 1.910
HClO4 perchloric acid 3 A' 1180 659 -521 1.792
HClO4 perchloric acid 4 A' 1038 149 -889 6.974
HClO4 perchloric acid 5 A' 711 112 -599 6.362
HClO4 perchloric acid 6 A' 569 79 -490 7.225
HClO4 perchloric acid 7 A' 548 62 -486 8.874
HClO4 perchloric acid 8 A' 405 45 -360 8.904
HClO4 perchloric acid 9 A" 1242 161 -1081 7.734
HClO4 perchloric acid 10 A" 576 144 -432 4.006
HClO4 perchloric acid 11 A" 408 29 -379 14.277
HClO4 perchloric acid 12 A" 191 -81 -272 -2.368
ClFO3 Perchloryl fluoride 1 A1 1061 725 -336 1.464
ClFO3 Perchloryl fluoride 2 A1 715 70 -645 10.175
ClFO3 Perchloryl fluoride 3 A1 549 46 -503 11.868
ClFO3 Perchloryl fluoride 4 E 1315 86 -1229 15.333
ClFO3 Perchloryl fluoride 5 E 589 54 -535 10.897
ClFO3 Perchloryl fluoride 6 E 405 20 -385 20.279
PF5 Phosphorus pentafluoride 8 E" 520 390 -130 1.335
NH3 Ammonia 2 A1 950 525 -425 1.808
H2SO4 Sulfuric acid 3 A 1136 785 -351 1.448
H2SO4 Sulfuric acid 4 A 831 602 -230 1.382
H2SO4 Sulfuric acid 5 A 548 374 -174 1.464
H2SO4 Sulfuric acid 6 A 422 306 -116 1.379
H2SO4 Sulfuric acid 7 A 379 258 -121 1.467
H2SO4 Sulfuric acid 11 B 1157 784 -373 1.475
H2SO4 Sulfuric acid 13 B 558 346 -212 1.612
H2SO4 Sulfuric acid 14 B 506 329 -177 1.538
SOCl2 thionyl chloride 1 A' 1251 765 -486 1.636
SOCl2 thionyl chloride 6 A" 284 209 -75 1.358
H2O2 Hydrogen peroxide 4 A 371 178 -193 2.085
F2SO Thionyl Fluoride 1 A' 1335 850 -485 1.571
F2SO Thionyl Fluoride 3 A' 530 389 -141 1.363
F2SO Thionyl Fluoride 6 A" 393 286 -107 1.374
FOOF Perfluoroperoxide 2 A 630 922 292 0.683
FOOF Perfluoroperoxide 5 B 614 949 335 0.647
SF4 Sulfur tetrafluoride 4 A1 228 142 -86 1.607
HSO3F Fluorosulfonic acid 3 A 1243 788 -455 1.578
HSO3F Fluorosulfonic acid 4 A 1150 754 -396 1.526
HSO3F Fluorosulfonic acid 6 A 823 604 -219 1.362
HSO3F Fluorosulfonic acid 7 A 562 361 -201 1.558
HSO3F Fluorosulfonic acid 8 A 551 342 -209 1.612
HSO3F Fluorosulfonic acid 9 A 518 329 -189 1.573
HSO3F Fluorosulfonic acid 10 A 409 287 -122 1.423
HSO3F Fluorosulfonic acid 11 A 390 259 -131 1.505
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.564
BrF5 bromine pentafluoride 6 B2 281 208 -73 1.354
SO2Cl2 Sulfuryl chloride 1 A1 1205 625 -580 1.928
SO2Cl2 Sulfuryl chloride 2 A1 577 399 -178 1.445
SO2Cl2 Sulfuryl chloride 3 A1 408 261 -147 1.564
SO2Cl2 Sulfuryl chloride 4 A1 218 148 -70 1.474
SO2Cl2 Sulfuryl chloride 5 A2 282 176 -106 1.603
SO2Cl2 Sulfuryl chloride 7 B1 388 240 -148 1.618
SO2Cl2 Sulfuryl chloride 8 B2 1434 684 -750 2.095
SO2Cl2 Sulfuryl chloride 9 B2 362 230 -132 1.573
N2O Nitrous oxide 2 Σ 1298 865 -433 1.501
S2Cl2 Disulfur dichloride 3 A 202 147 -55 1.379
S2Cl2 Disulfur dichloride 4 A 95 60 -35 1.586
Cl3PO Phosphoryl chloride 1 A1 1322 933 -389 1.417
Cl3PO Phosphoryl chloride 3 A1 266 199 -67 1.334
Cl3PO Phosphoryl chloride 5 E 333 246 -87 1.354
PCl5 Phosphorus pentachloride 1 A1' 395 296 -99 1.337
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.498
PCl5 Phosphorus pentachloride 6 E' 273 202 -71 1.349
PCl5 Phosphorus pentachloride 7 E' 100 67 -33 1.502
PCl5 Phosphorus pentachloride 8 E" 261 195 -66 1.339
OClO Chlorine dioxide 1 A1 946 559 -387 1.692
OClO Chlorine dioxide 2 A1 448 245 -202 1.826
OClO Chlorine dioxide 3 B2 1110 745 -365 1.490
NO Nitric oxide 1 Σ 1904 1043 -861 1.826
S8 Octasulfur 2 A1 218 162 -56 1.343
S8 Octasulfur 11 E3 248 183 -65 1.353
N2O4 Dinitrogen tetroxide 3 Ag 265 389 124 0.681
N2O4 Dinitrogen tetroxide 4 Au 82 56 -26 1.458
N2O3 Dinitrogen trioxide 6 A' 241 387 146 0.623
N2O3 Dinitrogen trioxide 7 A' 205 300 95 0.684
N2O3 Dinitrogen trioxide 9 A" 63 110 47 0.572
VO Vanadium monoxide 1 Σ 1011 557 -454 1.816
FO Oxygen monofluoride 1 Σ 1053 2 -1051 599.184
TiO Titanium monoxide 1 Σ 1009 511 -498 1.974
CaOH Calcium monohydroxide 2 Σ 353 567 214 0.622
P4 Phosphorus tetramer 2 E 361 254 -107 1.419
P4 Phosphorus tetramer 3 T2 467 337 -130 1.387
Cu2 Copper dimer 1 Σg 265 179 -85 1.477
NCl nitrogen monochloride 1 Σ 828 20 -808 41.798
AlS Aluminum sulfide 1 Σ 617 381 -236 1.618
PS phosphorus sulfide 1 Σ 739 225 -514 3.285
CP Carbon monophosphide 1 Σ 1240 825 -415 1.503
S3- Sulfur trimer anion 3 B2 594 -336 -931 -1.766
S3 Sulfur trimer 2 A1 281 196 -85 1.436
S3 Sulfur trimer 3 B2 680 473 -207 1.436
H2S2 Disulfane 4 A 417 306 -111 1.364
F3PO Phosphoryl fluoride 1 A1 1417 1024 -393 1.384
F3PO Phosphoryl fluoride 5 E 482 348 -134 1.384
F3PO Phosphoryl fluoride 6 E 336 250 -86 1.342
SF5Cl sulfur chloropentafluoride 5 B1 625 348 -277 1.796
SF5Cl sulfur chloropentafluoride 7 B2 505 243 -262 2.080
SF5Cl sulfur chloropentafluoride 9 E 579 408 -171 1.419
SF5Cl sulfur chloropentafluoride 10 E 441 302 -139 1.462
SF5Cl sulfur chloropentafluoride 11 E 397 185 -212 2.147
ND3 Ammonia-d3 2 A1 748 402 -346 1.859
BH3CO Borane carbonyl 4 A1 691 505 -186 1.368
PO2 Phosphorus dioxide 3 B2 1328 866 -462 1.533
MgOH magnesium hydroxide 3 Π 188 426 238 0.441
Fe(CO)5 Iron pentacarbonyl 17 E" 375 272 -103 1.381
Fe(CO)5 Iron pentacarbonyl 15 E' 74 33 -41 2.228
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 299 -130 1.433
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 214 -200 1.935
C4 Carbon tetramer 4 Πg 323 479 156 0.674
C3 carbon trimer 3 Πu 63 300 236 0.212
NBr nitrogen monobromide 1 Σ 692 16 -676 44.153
H3O+ hydronium cation 2 A1 954 634 -320 1.505
PO Phosphorus monoxide 1 Σ 1233 631 -602 1.955
AlO Aluminum monoxide 1 Σ 979 642 -337 1.525
HS2 Thiosulfeno radical 3 A' 596 317 -279 1.881
ClO Monochlorine monoxide 1 Σ 854 1 -852 642.812
SCl sulfur monochloride 1 Σ 577 30 -547 19.098
BrO Bromine monoxide 1 Σ 726 1 -725 691.723
PCl phosphorus chloride 1 Σ 551 376 -175 1.465
BCl boron monochloride 1 Σ 840 618 -222 1.360
SSO Disulfur monoxide 2 A' 679 503 -176 1.351
OBrO OBrO 1 A1 799 561 -238 1.424
OBrO OBrO 2 A1 312 221 -91 1.412
AlN Aluminum nitride 1 Σ 747 542 -205 1.377
H2OH2O water dimer 8 A' 103 183 80 0.563
H2OH2O water dimer 11 A" 108 174 66 0.620
F3- trifluoride anion 2 Σu 550 227 -323 2.420
ClONO2 Chlorine nitrate 9 A" 124 85 -39 1.456
H2POH Phosphinous acid 9 A" 375 249 -126 1.508
Mg2 Magnesium diatomic 1 Σg 51 2 -49 23.123
HNB hydrogen nitrogen boron 3 Π 433 639 207 0.677
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
NNS Nitrogen sulfide 2 Σ 752 341 -411 2.205
ClONO chlorine nitrite 4 A' 406 602 196 0.674
CH3BO Borane, methyloxo- 7 E 897 1449 552 0.619
ONONO Nitrosyl nitrite 9 B2 380 651 271 0.584