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/SDD
Calculated values were scaled by 0.9004.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.653
CH3CONH2 Acetamide 20 A 259 402 143 0.644
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3COCH3 Acetone 12 A2 77 27 -50 2.864
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 623 -383 1.616
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 276 -106 1.386
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 239 -94 1.394
C2H6O2S Dimethyl sulfone 6 A1 1013 658 -355 1.540
C2H6O2S Dimethyl sulfone 7 A1 703 522 -181 1.346
C2H6O2S Dimethyl sulfone 8 A1 496 287 -209 1.729
C2H6O2S Dimethyl sulfone 9 A1 294 216 -78 1.361
C2H6O2S Dimethyl sulfone 13 A2 326 222 -104 1.466
C2H6O2S Dimethyl sulfone 18 B1 986 730 -256 1.350
C2H6O2S Dimethyl sulfone 19 B1 396 255 -141 1.551
C2H6O2S Dimethyl sulfone 20 B1 262 172 -90 1.520
C2H6O2S Dimethyl sulfone 27 B2 465 294 -171 1.584
HCN+ hydrogen cyanide cation 2 Σ 1800 1283 -517 1.403
CHONH2 formamide 12 A" 289 513 224 0.563
CH3NO2 Methane, nitro- 11 A" 1583 3049 1466 0.519
CBr2F2 Methane, dibromodifluoro- 3 A1 140 309 169 0.453
C3H6O 2-Propen-1-ol 24 A 188 96 -92 1.966
C5H8 Cyclopentene 18 A' 254 107 -147 2.364
C4H8 cyclobutane 6 A1 199 148 -51 1.346
C2H2N4 sym-tetrazine 18 B3u 254 387 133 0.657
N2H4 Hydrazine 7 A 377 546 170 0.689
N2H4 Hydrazine 12 B 966 665 -301 1.452
C4H6O2 2,3-Butanedione 21 Bg 240 109 -131 2.211
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.851
C3O2 Carbon suboxide 7 Πu 61 144 83 0.425
HCNO fulminic acid 3 Σ 1254 865 -389 1.449
HCNO fulminic acid 5 Π 224 467 243 0.479
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
COBr2 Carbonic dibromide 4 B1 757 486 -271 1.556
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.494
CH3SSCH3 Disulfide, dimethyl 13 A 117 66 -51 1.772
C2F2 difluoroacetylene 4 Πg 270 473 203 0.571
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1671 -1299 1.777
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1458 -1471 2.010
C5H8O Methyl cyclopropyl ketone 10 A' 1352 980 -372 1.380
C5H8O Methyl cyclopropyl ketone 11 A' 1201 879 -322 1.367
C5H8O Methyl cyclopropyl ketone 12 A' 1170 729 -441 1.605
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.043
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3002 1974 0.342
C5H8O Methyl cyclopropyl ketone 31 A" 865 1448 583 0.597
C5H8O Methyl cyclopropyl ketone 32 A" 822 1197 375 0.687
C5H8O Methyl cyclopropyl ketone 33 A" 601 1069 468 0.562
C5H8O Methyl cyclopropyl ketone 34 A" 265 598 333 0.443
GaAs Gallium arsenide 1 Σ 215 133 -82 1.618
MgO magnesium oxide 1 Σ 785 557 -228 1.409
LiOH lithium hydroxide 3 Π 257 494 238 0.519
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.384
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.507
CN Cyano radical 1 Σ 2069 1517 -552 1.364
C2H+ Ethynyl cation 3 Π 550 834 285 0.659
C4H9N Cyclobutylamine 21 A' 174 117 -57 1.485
SF6 Sulfur Hexafluoride 4 T1u 616 437 -179 1.409
SF6 Sulfur Hexafluoride 5 T2g 525 369 -156 1.422
SF6 Sulfur Hexafluoride 6 T2u 347 249 -98 1.392
CH2OH Hydroxymethyl radical 9 A 234 340 106 0.688
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 131 -133 2.022
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 93 -265 3.836
SO2F2 Sulfuryl fluoride 1 A1 1269 805 -464 1.576
SO2F2 Sulfuryl fluoride 2 A1 848 633 -215 1.340
SO2F2 Sulfuryl fluoride 3 A1 544 366 -178 1.487
SO2F2 Sulfuryl fluoride 4 A1 385 268 -117 1.435
SO2F2 Sulfuryl fluoride 5 A2 388 255 -133 1.521
SO2F2 Sulfuryl fluoride 7 B1 539 329 -210 1.639
SO2F2 Sulfuryl fluoride 8 B2 1502 813 -689 1.848
SO2F2 Sulfuryl fluoride 9 B2 553 361 -192 1.531
CH3CO Acetyl radical 4 A' 1420 2990 1570 0.475
CCl carbon monochloride 1 Σ 877 616 -261 1.423
CH2CHO Vinyloxy radical 11 A" 557 801 244 0.695
SO3 Sulfur trioxide 1 A1' 1065 750 -315 1.420
SO3 Sulfur trioxide 2 A2" 498 286 -212 1.739
SO3 Sulfur trioxide 3 E' 1391 878 -513 1.584
SO3 Sulfur trioxide 4 E' 530 349 -181 1.519
SeS- selenium monosulfide anion 1 Σ 469 262 -206 1.786
HClO4 perchloric acid 3 A' 1180 652 -528 1.811
HClO4 perchloric acid 4 A' 1038 156 -882 6.660
HClO4 perchloric acid 5 A' 711 115 -596 6.204
HClO4 perchloric acid 6 A' 569 78 -491 7.318
HClO4 perchloric acid 7 A' 548 61 -487 8.914
HClO4 perchloric acid 8 A' 405 48 -357 8.458
HClO4 perchloric acid 9 A" 1242 168 -1074 7.371
HClO4 perchloric acid 10 A" 576 152 -424 3.779
HClO4 perchloric acid 11 A" 408 30 -378 13.779
HClO4 perchloric acid 12 A" 191 -75 -266 -2.540
ClFO3 Perchloryl fluoride 1 A1 1061 718 -343 1.478
ClFO3 Perchloryl fluoride 2 A1 715 76 -639 9.421
ClFO3 Perchloryl fluoride 3 A1 549 50 -499 11.013
ClFO3 Perchloryl fluoride 4 E 1315 91 -1224 14.496
ClFO3 Perchloryl fluoride 5 E 589 57 -532 10.261
ClFO3 Perchloryl fluoride 6 E 405 22 -383 18.408
NH3 Ammonia 2 A1 950 528 -422 1.799
H2SO4 Sulfuric acid 3 A 1136 787 -349 1.443
H2SO4 Sulfuric acid 4 A 831 613 -218 1.356
H2SO4 Sulfuric acid 5 A 548 382 -166 1.434
H2SO4 Sulfuric acid 6 A 422 311 -111 1.357
H2SO4 Sulfuric acid 7 A 379 266 -112 1.421
H2SO4 Sulfuric acid 11 B 1157 804 -353 1.439
H2SO4 Sulfuric acid 13 B 558 362 -196 1.543
H2SO4 Sulfuric acid 14 B 506 346 -160 1.462
H2SO4 Sulfuric acid 15 B 288 206 -82 1.398
SOCl2 thionyl chloride 1 A' 1251 802 -449 1.560
SOCl2 thionyl chloride 4 A' 194 145 -49 1.343
PCl3 Phosphorus trichloride 4 E 198 147 -51 1.349
H2O2 Hydrogen peroxide 4 A 371 180 -191 2.067
F2SO Thionyl Fluoride 1 A' 1335 896 -439 1.491
FOOF Perfluoroperoxide 2 A 630 922 292 0.683
FOOF Perfluoroperoxide 5 B 614 950 336 0.646
SF4 Sulfur tetrafluoride 4 A1 228 147 -81 1.552
AsH3+ Arsine cation 2 A1 452 659 207 0.686
HSO3F Fluorosulfonic acid 3 A 1243 813 -430 1.529
HSO3F Fluorosulfonic acid 4 A 1150 791 -359 1.454
HSO3F Fluorosulfonic acid 7 A 562 375 -187 1.499
HSO3F Fluorosulfonic acid 8 A 551 360 -191 1.533
HSO3F Fluorosulfonic acid 9 A 518 348 -170 1.491
HSO3F Fluorosulfonic acid 10 A 409 297 -112 1.375
HSO3F Fluorosulfonic acid 11 A 390 270 -120 1.442
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.559
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.393
SO2Cl2 Sulfuryl chloride 1 A1 1205 660 -545 1.827
SO2Cl2 Sulfuryl chloride 2 A1 577 408 -169 1.415
SO2Cl2 Sulfuryl chloride 3 A1 408 271 -137 1.506
SO2Cl2 Sulfuryl chloride 4 A1 218 142 -76 1.534
SO2Cl2 Sulfuryl chloride 5 A2 282 178 -104 1.585
SO2Cl2 Sulfuryl chloride 7 B1 388 247 -141 1.573
SO2Cl2 Sulfuryl chloride 8 B2 1434 745 -689 1.925
SO2Cl2 Sulfuryl chloride 9 B2 362 231 -131 1.569
N2O Nitrous oxide 2 Σ 1298 868 -431 1.496
S2Cl2 Disulfur dichloride 3 A 202 144 -58 1.403
S2Cl2 Disulfur dichloride 4 A 95 57 -38 1.669
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.342
Cl3PO Phosphoryl chloride 1 A1 1322 965 -357 1.370
Cl3PO Phosphoryl chloride 2 A1 481 359 -122 1.339
Cl3PO Phosphoryl chloride 3 A1 266 197 -69 1.351
Cl3PO Phosphoryl chloride 5 E 333 250 -83 1.335
PCl5 Phosphorus pentachloride 1 A1' 395 293 -102 1.348
PCl5 Phosphorus pentachloride 2 A1' 370 238 -132 1.554
PCl5 Phosphorus pentachloride 6 E' 273 199 -74 1.369
PCl5 Phosphorus pentachloride 7 E' 100 68 -32 1.477
PCl5 Phosphorus pentachloride 8 E" 261 192 -69 1.362
OClO Chlorine dioxide 1 A1 946 552 -394 1.714
OClO Chlorine dioxide 2 A1 448 251 -197 1.786
OClO Chlorine dioxide 3 B2 1110 738 -373 1.505
NO Nitric oxide 1 Σ 1904 1045 -859 1.822
S8 Octasulfur 2 A1 218 162 -56 1.345
S8 Octasulfur 9 E2 56 40 -16 1.393
S8 Octasulfur 11 E3 248 182 -66 1.364
N2O4 Dinitrogen tetroxide 3 Ag 265 388 123 0.682
N2O4 Dinitrogen tetroxide 4 Au 82 57 -25 1.436
N2O3 Dinitrogen trioxide 6 A' 241 386 145 0.625
N2O3 Dinitrogen trioxide 7 A' 205 299 94 0.685
N2O3 Dinitrogen trioxide 9 A" 63 111 48 0.568
SCl2 Sulfur dichloride 2 A1 208 155 -53 1.346
NS Mononitrogen monosulfide 1 Σ 1219 413 -806 2.952
VO Vanadium monoxide 1 Σ 1011 528 -483 1.915
Li2O dilithium oxide 3 Πu 112 161 49 0.693
FO Oxygen monofluoride 1 Σ 1053 2 -1051 604.297
C3 carbon trimer 3 Πu 63 302 238 0.210
MgOH magnesium hydroxide 3 Π 188 477 289 0.394
PO2 Phosphorus dioxide 3 B2 1328 922 -405 1.440
CaOH Calcium monohydroxide 2 Σ 353 575 222 0.614
C4 Carbon tetramer 4 Πg 323 481 158 0.671
Cu2 Copper dimer 1 Σg 265 186 -79 1.424
NCl nitrogen monochloride 1 Σ 828 22 -806 37.211
AlS Aluminum sulfide 1 Σ 617 376 -241 1.641
PS phosphorus sulfide 1 Σ 739 246 -493 3.004
CP Carbon monophosphide 1 Σ 1240 846 -394 1.465
S3- Sulfur trimer anion 3 B2 594 -299 -894 -1.985
S3 Sulfur trimer 2 A1 281 195 -86 1.443
S3 Sulfur trimer 3 B2 680 459 -221 1.483
BH3CO Borane carbonyl 4 A1 691 506 -185 1.365
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 209 -204 1.976
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 278 -151 1.544
Fe(CO)5 Iron pentacarbonyl 13 E' 474 344 -131 1.381
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -49 -123 -1.518
Fe(CO)5 Iron pentacarbonyl 17 E" 375 270 -105 1.389
H2S2 Disulfane 4 A 417 300 -117 1.389
F3PO Phosphoryl fluoride 5 E 482 355 -127 1.357
ND3 Ammonia-d3 2 A1 748 404 -344 1.850
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
SF5Cl sulfur chloropentafluoride 5 B1 625 351 -274 1.780
SF5Cl sulfur chloropentafluoride 7 B2 505 244 -261 2.072
SF5Cl sulfur chloropentafluoride 9 E 579 412 -167 1.406
SF5Cl sulfur chloropentafluoride 10 E 441 302 -139 1.462
SF5Cl sulfur chloropentafluoride 11 E 397 184 -213 2.161
SiCl Clorosilylidyne 1 Σ 536 395 -140 1.355
NBr nitrogen monobromide 1 Σ 692 14 -678 48.830
H3O+ hydronium cation 2 A1 954 632 -322 1.510
PO Phosphorus monoxide 1 Σ 1233 652 -581 1.890
AlO Aluminum monoxide 1 Σ 979 655 -325 1.496
HS2 Thiosulfeno radical 3 A' 596 329 -267 1.811
ClONO2 Chlorine nitrate 9 A" 124 86 -38 1.443
SCl sulfur monochloride 1 Σ 577 61 -516 9.486
BrO Bromine monoxide 1 Σ 726 -1 -727 -952.745
PCl phosphorus chloride 1 Σ 551 374 -177 1.473
BCl boron monochloride 1 Σ 840 607 -233 1.384
SSO Disulfur monoxide 2 A' 679 482 -197 1.409
OBrO OBrO 1 A1 799 576 -224 1.388
OBrO OBrO 2 A1 312 221 -91 1.412
H2OH2O water dimer 8 A' 103 183 80 0.562
H2OH2O water dimer 11 A" 108 174 66 0.620
F3- trifluoride anion 2 Σu 550 227 -323 2.428
H2POH Phosphinous acid 9 A" 375 253 -123 1.486
Mg2 Magnesium diatomic 1 Σg 51 4 -48 14.471
Al2 Aluminum diatomic 1 Σg 286 208 -78 1.375
HNB hydrogen nitrogen boron 3 Π 433 644 211 0.672
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
NNS Nitrogen sulfide 2 Σ 752 350 -402 2.150
ClONO chlorine nitrite 4 A' 406 598 192 0.678
CH3BO Borane, methyloxo- 7 E 897 1450 553 0.618
ONONO Nitrosyl nitrite 9 B2 380 651 271 0.584