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-121G
Calculated values were scaled by 0.9125.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 303 103 0.660
CH3COCH3 Acetone 12 A2 77 20 -57 3.906
C3H4O2 β–Propiolactone 21 A" 113 166 53 0.681
C2H6O2S Dimethyl sulfone 27 B2 465 274 -191 1.694
C2H6O2S Dimethyl sulfone 20 B1 262 154 -108 1.703
C2H6O2S Dimethyl sulfone 19 B1 396 243 -153 1.630
C2H6O2S Dimethyl sulfone 18 B1 986 707 -279 1.394
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.570
C2H6O2S Dimethyl sulfone 9 A1 294 209 -85 1.408
C2H6O2S Dimethyl sulfone 8 A1 496 270 -226 1.836
C2H6O2S Dimethyl sulfone 7 A1 703 527 -176 1.333
C2H6O2S Dimethyl sulfone 6 A1 1013 668 -345 1.517
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.452
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 230 -78 1.341
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 270 -112 1.413
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 649 -357 1.551
HCN+ hydrogen cyanide cation 2 Σ 1800 1244 -556 1.446
HNCO Isocyanic acid 5 A' 577 255 -322 2.264
CHONH2 formamide 12 A" 289 495 206 0.584
CBr2F2 Methane, dibromodifluoro- 3 A1 140 316 176 0.444
CH3COOCH3 methyl acetate 27 A" 110 82 -28 1.338
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.906
C5H12 Pentane 23 A2 131 95 -36 1.384
C5H8 Cyclopentene 18 A' 254 122 -132 2.081
C4H9N Pyrrolidine 36 A" 65 23 -42 2.804
C2H2N4 sym-tetrazine 18 B3u 254 383 129 0.664
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.329
C3O2 Carbon suboxide 7 Πu 61 169 108 0.360
HCNO fulminic acid 3 Σ 1254 853 -401 1.470
HCNO fulminic acid 5 Π 224 442 218 0.507
C4H2 Diacetylene 6 Πg 627 1433 806 0.437
C4H2 Diacetylene 7 Πg 482 744 262 0.648
C4H2 Diacetylene 8 Πu 630 1027 397 0.614
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 21 A" 162 47 -115 3.417
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
COBr2 Carbonic dibromide 6 B2 512 348 -164 1.471
COBr2 Carbonic dibromide 4 B1 757 491 -266 1.542
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.612
C5H8O Methyl cyclopropyl ketone 34 A" 265 599 334 0.443
C5H8O Methyl cyclopropyl ketone 33 A" 601 1074 473 0.559
C5H8O Methyl cyclopropyl ketone 32 A" 822 1203 381 0.683
C5H8O Methyl cyclopropyl ketone 31 A" 865 1449 584 0.597
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2987 1959 0.344
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.042
C5H8O Methyl cyclopropyl ketone 12 A' 1170 734 -436 1.595
C5H8O Methyl cyclopropyl ketone 11 A' 1201 889 -312 1.351
C5H8O Methyl cyclopropyl ketone 10 A' 1352 987 -365 1.370
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1466 -1463 1.998
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1671 -1299 1.777
C4H6O Cyclobutanone 13 A2 909 691 -218 1.316
CaO Calcium monoxide 1 Σ 732 459 -273 1.594
MgO magnesium oxide 1 Σ 785 553 -232 1.419
LiOH lithium hydroxide 3 Π 257 490 233 0.524
C2F2 difluoroacetylene 4 Πg 270 460 190 0.587
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
CH3SiH3 methyl silane 6 A2 187 132 -55 1.414
HCCCN Cyanoacetylene 5 Π 663 951 288 0.697
SiF2+ Silicon difluoride cation 2 A1 350 237 -113 1.476
GeH3CH3 methyl germane 6 A2 157 111 -46 1.416
SiF2 Silicon difluoride 2 A1 278 210 -68 1.326
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 118 -53 1.446
CN Cyano radical 1 Σ 2069 1497 -572 1.382
C2H+ Ethynyl cation 3 Π 550 842 292 0.653
CH3 Methyl radical 2 A2" 606 427 -179 1.419
C4H9N Cyclobutylamine 21 A' 174 127 -47 1.374
SF6 Sulfur Hexafluoride 4 T1u 616 419 -197 1.470
SF6 Sulfur Hexafluoride 5 T2g 525 349 -176 1.503
SF6 Sulfur Hexafluoride 6 T2u 347 243 -104 1.430
CH2OH Hydroxymethyl radical 9 A 234 353 119 0.662
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 136 -128 1.942
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 94 -264 3.792
SO2F2 Sulfuryl fluoride 1 A1 1269 759 -510 1.672
SO2F2 Sulfuryl fluoride 2 A1 848 563 -285 1.507
SO2F2 Sulfuryl fluoride 3 A1 544 331 -213 1.646
SO2F2 Sulfuryl fluoride 4 A1 385 239 -146 1.608
SO2F2 Sulfuryl fluoride 5 A2 388 228 -160 1.704
SO2F2 Sulfuryl fluoride 7 B1 539 294 -245 1.835
SO2F2 Sulfuryl fluoride 8 B2 1502 662 -840 2.269
SO2F2 Sulfuryl fluoride 9 B2 553 318 -235 1.739
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.382
SeS- selenium monosulfide anion 1 Σ 469 285 -184 1.643
HClO4 perchloric acid 3 A' 1180 699 -481 1.689
HClO4 perchloric acid 4 A' 1038 182 -856 5.700
HClO4 perchloric acid 5 A' 711 139 -572 5.101
HClO4 perchloric acid 6 A' 569 94 -475 6.052
HClO4 perchloric acid 7 A' 548 65 -483 8.392
HClO4 perchloric acid 8 A' 405 36 -369 11.357
HClO4 perchloric acid 9 A" 1242 209 -1033 5.950
HClO4 perchloric acid 10 A" 576 203 -373 2.841
HClO4 perchloric acid 11 A" 408 44 -364 9.242
HClO4 perchloric acid 12 A" 191 -39 -230 -4.842
ClFO3 Perchloryl fluoride 1 A1 1061 767 -294 1.383
ClFO3 Perchloryl fluoride 2 A1 715 73 -642 9.749
ClFO3 Perchloryl fluoride 3 A1 549 62 -487 8.796
ClFO3 Perchloryl fluoride 4 E 1315 105 -1210 12.580
ClFO3 Perchloryl fluoride 5 E 589 51 -538 11.478
ClFO3 Perchloryl fluoride 6 E 405 31 -374 13.055
SO3 Sulfur trioxide 4 E' 530 300 -230 1.764
SO3 Sulfur trioxide 3 E' 1391 773 -618 1.799
SO3 Sulfur trioxide 2 A2" 498 261 -237 1.909
SO3 Sulfur trioxide 1 A1' 1065 695 -370 1.533
PF5 Phosphorus pentafluoride 6 E' 533 405 -128 1.315
PF5 Phosphorus pentafluoride 7 E' 174 121 -53 1.434
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.350
CHCl2 dichloromethyl radical 4 A' 190 273 83 0.695
F2SO Thionyl Fluoride 1 A' 1335 825 -510 1.618
F2SO Thionyl Fluoride 3 A' 530 382 -148 1.388
F2SO Thionyl Fluoride 4 A' 378 281 -97 1.343
F2SO Thionyl Fluoride 6 A" 393 277 -116 1.417
C2Cl2+ dichloroacetylene cation 5 Πu 233 170 -63 1.371
C2Cl2+ dichloroacetylene cation 4 Πg 318 220 -97 1.442
SOCl2 thionyl chloride 1 A' 1251 698 -553 1.793
FOOF Perfluoroperoxide 2 A 630 960 330 0.657
FOOF Perfluoroperoxide 5 B 614 977 363 0.629
SF4 Sulfur tetrafluoride 3 A1 532 397 -135 1.341
SO2Cl2 Sulfuryl chloride 1 A1 1205 570 -635 2.113
SO2Cl2 Sulfuryl chloride 2 A1 577 415 -162 1.390
SO2Cl2 Sulfuryl chloride 3 A1 408 254 -154 1.603
SO2Cl2 Sulfuryl chloride 4 A1 218 153 -65 1.428
SO2Cl2 Sulfuryl chloride 5 A2 282 183 -99 1.543
SO2Cl2 Sulfuryl chloride 7 B1 388 246 -142 1.575
SO2Cl2 Sulfuryl chloride 8 B2 1434 636 -798 2.255
SO2Cl2 Sulfuryl chloride 9 B2 362 231 -131 1.564
H2O2 Hydrogen peroxide 4 A 371 119 -252 3.107
SF4 Sulfur tetrafluoride 4 A1 228 135 -93 1.690
NH3 Ammonia 2 A1 950 656 -294 1.447
NO Nitric oxide 1 Σ 1904 1064 -840 1.790
MgF2 Magnesium fluoride 3 Πu 165 125 -40 1.325
HSO3F Fluorosulfonic acid 3 A 1243 746 -497 1.666
HSO3F Fluorosulfonic acid 4 A 1150 733 -417 1.568
HSO3F Fluorosulfonic acid 5 A 896 670 -226 1.337
HSO3F Fluorosulfonic acid 6 A 823 555 -268 1.482
HSO3F Fluorosulfonic acid 7 A 562 342 -220 1.643
HSO3F Fluorosulfonic acid 8 A 551 322 -229 1.709
HSO3F Fluorosulfonic acid 9 A 518 311 -207 1.665
HSO3F Fluorosulfonic acid 10 A 409 287 -122 1.425
HSO3F Fluorosulfonic acid 11 A 390 239 -151 1.630
VO Vanadium monoxide 1 Σ 1011 552 -459 1.832
Li2O dilithium oxide 3 Πu 112 180 68 0.621
FO Oxygen monofluoride 1 Σ 1053 2 -1051 661.425
PCl5 Phosphorus pentachloride 2 A1' 370 243 -127 1.522
PCl5 Phosphorus pentachloride 6 E' 273 206 -67 1.324
PCl5 Phosphorus pentachloride 7 E' 100 70 -30 1.423
N2O Nitrous oxide 2 Σ 1298 854 -444 1.520
N2O Nitrous oxide 3 Π 596 392 -205 1.523
H2SO4 Sulfuric acid 3 A 1136 739 -396 1.536
H2SO4 Sulfuric acid 4 A 831 551 -280 1.509
H2SO4 Sulfuric acid 5 A 548 350 -198 1.566
H2SO4 Sulfuric acid 6 A 422 306 -115 1.377
H2SO4 Sulfuric acid 7 A 379 234 -145 1.619
H2SO4 Sulfuric acid 11 B 1157 751 -406 1.540
H2SO4 Sulfuric acid 13 B 558 318 -240 1.753
H2SO4 Sulfuric acid 14 B 506 312 -194 1.621
Cu2 Copper dimer 1 Σg 265 179 -86 1.481
NCl nitrogen monochloride 1 Σ 828 12 -816 69.805
AlS Aluminum sulfide 1 Σ 617 382 -235 1.616
CP Carbon monophosphide 1 Σ 1240 820 -420 1.512
S3 Sulfur trimer 2 A1 281 206 -75 1.362
MgOH magnesium hydroxide 3 Π 188 484 296 0.388
OClO Chlorine dioxide 1 A1 946 627 -319 1.508
OClO Chlorine dioxide 2 A1 448 263 -185 1.701
OClO Chlorine dioxide 3 B2 1110 807 -303 1.376
PS phosphorus sulfide 1 Σ 739 344 -395 2.147
S2Cl2 Disulfur dichloride 4 A 95 67 -28 1.427
Cl3PO Phosphoryl chloride 1 A1 1322 880 -442 1.502
F3PO Phosphoryl fluoride 5 E 482 341 -141 1.415
F3PO Phosphoryl fluoride 6 E 336 242 -94 1.388
Cl3PO Phosphoryl chloride 5 E 333 246 -87 1.355
AlCl Aluminum monochloride 1 Σ 482 356 -125 1.352
F3PO Phosphoryl fluoride 1 A1 1417 1019 -398 1.391
N2O4 Dinitrogen tetroxide 3 Ag 265 397 132 0.668
N2O4 Dinitrogen tetroxide 4 Au 82 39 -43 2.084
N2O3 Dinitrogen trioxide 6 A' 241 406 165 0.594
N2O3 Dinitrogen trioxide 7 A' 205 314 109 0.652
N2O3 Dinitrogen trioxide 9 A" 63 100 37 0.633
FNO3 Fluorine nitrate 9 A" 152 99 -53 1.530
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.390
SiH- silicon monohydride anion 1 Σ 2175 1599 -576 1.360
F3PO Phosphoryl fluoride 2 A1 873 662 -211 1.318
NS Mononitrogen monosulfide 1 Σ 1219 405 -813 3.006
BH3CO Borane carbonyl 4 A1 691 489 -202 1.412
C3 carbon trimer 3 Πu 63 373 309 0.170
SiCl Clorosilylidyne 1 Σ 536 401 -135 1.336
NBr nitrogen monobromide 1 Σ 692 9 -683 80.150
PO Phosphorus monoxide 1 Σ 1233 598 -635 2.062
AlO Aluminum monoxide 1 Σ 979 631 -348 1.552
HS2 Thiosulfeno radical 3 A' 596 419 -178 1.424
ClONO2 Chlorine nitrate 9 A" 124 93 -31 1.336
PO2 Phosphorus dioxide 1 A1 1076 791 -285 1.360
PO2 Phosphorus dioxide 3 B2 1328 869 -459 1.528
CaOH Calcium monohydroxide 2 Σ 353 510 157 0.693
ClO Monochlorine monoxide 1 Σ 854 1 -852 612.839
SCl sulfur monochloride 1 Σ 577 314 -263 1.838
BrO Bromine monoxide 1 Σ 726 1 -725 515.663
PF+ phosphorus monofluoride cation 1 Σ 1053 796 -258 1.324
PCl phosphorus chloride 1 Σ 551 407 -145 1.356
PN+ phosphorus nitride cation 1 Σ 1200 192 -1008 6.257
H3O+ hydronium cation 2 A1 954 583 -371 1.637
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -35 -110 -2.107
Fe(CO)5 Iron pentacarbonyl 17 E" 375 264 -111 1.420
SSO Disulfur monoxide 1 A' 1166 868 -298 1.344
OBrO OBrO 1 A1 799 590 -210 1.356
OBrO OBrO 2 A1 312 225 -87 1.387
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 269 -160 1.593
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 204 -209 2.022
Fe(CO)5 Iron pentacarbonyl 12 E' 543 408 -134 1.329
Fe(CO)5 Iron pentacarbonyl 13 E' 474 351 -123 1.351
Mg2 Magnesium diatomic 1 Σg 51 3 -49 20.426
ClS2 Sulfur chloride 1 A' 662 416 -246 1.590
AlN Aluminum nitride 1 Σ 747 525 -222 1.423
SF5Cl sulfur chloropentafluoride 3 A1 602 456 -146 1.319
SF5Cl sulfur chloropentafluoride 5 B1 625 338 -287 1.849
F3- trifluoride anion 2 Σu 550 -59 -609 -9.258
SF5Cl sulfur chloropentafluoride 7 B2 505 248 -257 2.036
SF5Cl sulfur chloropentafluoride 9 E 579 397 -182 1.457
SF5Cl sulfur chloropentafluoride 10 E 441 300 -141 1.470
SF5Cl sulfur chloropentafluoride 11 E 397 189 -208 2.105
NNS Nitrogen sulfide 2 Σ 752 322 -430 2.335
C4 Carbon tetramer 4 Πg 323 481 158 0.672
ND3 Ammonia-d3 2 A1 748 502 -246 1.490
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
H2OH2O water dimer 8 A' 103 186 83 0.554
H2OH2O water dimer 11 A" 108 175 67 0.617
S3- Sulfur trimer anion 3 B2 594 -217 -811 -2.737
ClONO chlorine nitrite 4 A' 406 629 223 0.646
HNB hydrogen nitrogen boron 3 Π 433 635 203 0.681
ONONO Nitrosyl nitrite 9 B2 380 665 285 0.572
CH3BO Borane, methyloxo- 7 E 897 1458 561 0.615
Cl3- trichloride anion 2 Σu 327 240 -87 1.364
H2POH Phosphinous acid 9 A" 375 249 -127 1.510
HSO3 HOSO2 3 A 1296 718 -578 1.805
HSO3 HOSO2 4 A 1097 614 -484 1.788
HSO3 HOSO2 5 A 759 402 -357 1.887
HSO3 HOSO2 6 A 538 314 -225 1.717