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 B1B95/6-31G
Calculated values were scaled by 0.9537.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
CH3CONH2 Acetamide 20 A 259 403 144 0.642
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 772 -234 1.303
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 277 -105 1.379
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 228 -80 1.353
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 215 -118 1.551
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CHONH2 formamide 12 A" 289 529 240 0.546
HNCO Isocyanic acid 4 A' 777 540 -237 1.439
HNCO Isocyanic acid 5 A' 577 458 -119 1.261
CH3CH2NH2 Ethylamine 13 A' 773 560 -213 1.381
C2H6O2S Dimethyl sulfone 27 B2 465 298 -167 1.561
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.665
C2H6O2S Dimethyl sulfone 19 B1 396 259 -137 1.526
C2H6O2S Dimethyl sulfone 13 A2 326 195 -131 1.676
C2H6O2S Dimethyl sulfone 9 A1 294 207 -87 1.421
C2H6O2S Dimethyl sulfone 8 A1 496 337 -159 1.473
C2H6O2S Dimethyl sulfone 6 A1 1013 792 -221 1.279
CH3NH2 methyl amine 9 A' 780 524 -256 1.489
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.459
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.281
C2F6 hexafluoroethane 4 A1u 68 51 -17 1.324
CH3COOCH3 methyl acetate 27 A" 110 54 -56 2.035
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.390
N(CH3)3 Trimethylamine 7 A1 367 289 -77 1.267
C3F8 perfluoropropane 9 A1 151 96 -55 1.565
C3F8 perfluoropropane 13 A2 276 197 -79 1.401
C3F8 perfluoropropane 19 B1 219 164 -55 1.336
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.849
CH3OCHO methyl formate 18 A" 130 23 -107 5.599
CH3CH2CHO Propanal 24 A" 135 106 -29 1.272
C4H9N Pyrrolidine 36 A" 65 45 -20 1.438
C5H8 Cyclopentene 18 A' 254 130 -124 1.952
C4H6O2 2,3-Butanedione 21 Bg 240 55 -185 4.380
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.316
C5H12 Propane, 2,2-dimethyl- 12 T1 203 291 88 0.698
N2H4 Hydrazine 12 B 966 495 -471 1.953
HCNO fulminic acid 5 Π 224 368 144 0.610
C3H6O Oxetane 18 B1 90 59 -31 1.518
C3H6O Oxetane 23 B2 1228 968 -260 1.268
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.291
C2H3NO3 Oxamic acid 21 A" 162 82 -80 1.972
C3O2 Carbon suboxide 7 Πu 61 136 75 0.448
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
COBr2 Carbonic dibromide 4 B1 757 491 -266 1.542
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.563
CH3ONO Methyl nitrite 15 A" 186 140 -46 1.328
CH3SSCH3 Disulfide, dimethyl 13 A 117 61 -56 1.930
CH3SSCH3 Disulfide, dimethyl 23 B 274 214 -60 1.282
C2F2 difluoroacetylene 4 Πg 270 197 -73 1.371
C5H8O Methyl cyclopropyl ketone 13 A' 1096 367 -729 2.987
C5H8O Methyl cyclopropyl ketone 12 A' 1170 742 -428 1.576
C5H8O Methyl cyclopropyl ketone 11 A' 1201 910 -291 1.320
C5H8O Methyl cyclopropyl ketone 10 A' 1352 968 -384 1.397
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1057 -329 1.312
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1440 -1489 2.035
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1660 -1310 1.789
GeO2 Germanium dioxide 3 Πu 196 129 -67 1.520
LiOH lithium hydroxide 3 Π 257 418 161 0.614
C5H8O Methyl cyclopropyl ketone 34 A" 265 596 331 0.445
C5H8O Methyl cyclopropyl ketone 33 A" 601 1040 439 0.578
C5H8O Methyl cyclopropyl ketone 32 A" 822 1185 363 0.694
C5H8O Methyl cyclopropyl ketone 31 A" 865 1437 572 0.602
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3046 2018 0.337
CaO Calcium monoxide 1 Σ 732 520 -212 1.407
SiF2+ Silicon difluoride cation 2 A1 350 234 -116 1.498
SiF2 Silicon difluoride 2 A1 278 216 -62 1.286
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.278
CCl2 dichloromethylene 3 B2 758 599 -159 1.265
FCO+ Carbonyl fluoride cation 3 Π 650 489 -161 1.329
C2H Ethynyl radical 3 Π 372 537 166 0.691
SF6 Sulfur Hexafluoride 1 A1g 774 595 -178 1.300
SF6 Sulfur Hexafluoride 4 T1u 616 380 -236 1.621
SF6 Sulfur Hexafluoride 5 T2g 525 316 -209 1.660
SF6 Sulfur Hexafluoride 6 T2u 347 211 -136 1.647
SO2F2 Sulfuryl fluoride 9 B2 553 336 -217 1.645
SO2F2 Sulfuryl fluoride 8 B2 1502 1015 -487 1.480
SO2F2 Sulfuryl fluoride 7 B1 539 317 -222 1.701
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.741
SO2F2 Sulfuryl fluoride 4 A1 385 224 -161 1.721
SO2F2 Sulfuryl fluoride 3 A1 544 345 -199 1.575
SO2F2 Sulfuryl fluoride 2 A1 848 660 -188 1.285
SO2F2 Sulfuryl fluoride 1 A1 1269 899 -370 1.412
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.599
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.825
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 872 -264 1.303
ClCO carbonyl monochloride 3 A' 335 231 -104 1.450
CHCl2 dichloromethyl radical 4 A' 190 279 89 0.681
CH2OH Hydroxymethyl radical 9 A 234 385 151 0.608
HClO4 perchloric acid 3 A' 1180 744 -436 1.585
HClO4 perchloric acid 4 A' 1038 637 -401 1.630
HClO4 perchloric acid 5 A' 711 489 -222 1.455
HClO4 perchloric acid 6 A' 569 296 -273 1.923
HClO4 perchloric acid 7 A' 548 284 -264 1.932
HClO4 perchloric acid 8 A' 405 196 -209 2.064
HClO4 perchloric acid 9 A" 1242 743 -499 1.673
HClO4 perchloric acid 10 A" 576 299 -277 1.925
HClO4 perchloric acid 11 A" 408 208 -200 1.960
HClO4 perchloric acid 12 A" 191 -93 -284 -2.046
ClFO3 Perchloryl fluoride 1 A1 1061 662 -399 1.603
ClFO3 Perchloryl fluoride 2 A1 715 518 -197 1.379
ClFO3 Perchloryl fluoride 3 A1 549 285 -264 1.927
ClFO3 Perchloryl fluoride 4 E 1315 765 -550 1.720
ClFO3 Perchloryl fluoride 5 E 589 300 -289 1.965
ClFO3 Perchloryl fluoride 6 E 405 192 -213 2.107
SiO2 silicon dioxide 3 Πu 273 174 -99 1.570
BF3+ boron trifluoride cation 3 E' 1662 723 -939 2.299
BF3+ boron trifluoride cation 4 E' 411 -282 -693 -1.457
H2O2 Hydrogen peroxide 4 A 371 78 -293 4.768
SiF4 Silicon tetrafluoride 4 T2 389 309 -80 1.259
SiF4 Silicon tetrafluoride 2 E 268 203 -65 1.323
PCl3 Phosphorus trichloride 4 E 198 141 -57 1.408
PCl3 Phosphorus trichloride 2 A1 252 195 -57 1.291
FNO3 Fluorine nitrate 7 A' 303 240 -63 1.262
SO3 Sulfur trioxide 4 E' 530 337 -193 1.572
SO3 Sulfur trioxide 3 E' 1391 970 -421 1.434
SO3 Sulfur trioxide 2 A2" 498 281 -217 1.770
SO3 Sulfur trioxide 1 A1' 1065 758 -307 1.404
PF5 Phosphorus pentafluoride 8 E" 520 353 -167 1.472
PF5 Phosphorus pentafluoride 6 E' 533 382 -151 1.396
PF5 Phosphorus pentafluoride 4 A2" 575 413 -162 1.391
N2O Nitrous oxide 3 Π 596 443 -153 1.346
S2Cl2 Disulfur dichloride 3 A 202 155 -47 1.305
Cl3PO Phosphoryl chloride 1 A1 1322 1030 -292 1.284
Cl3PO Phosphoryl chloride 2 A1 481 368 -113 1.308
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.284
PCl5 Phosphorus pentachloride 1 A1' 395 309 -86 1.279
PCl5 Phosphorus pentachloride 2 A1' 370 242 -128 1.531
PCl5 Phosphorus pentachloride 4 A2" 299 236 -63 1.268
PCl5 Phosphorus pentachloride 5 E' 592 463 -129 1.279
PCl5 Phosphorus pentachloride 6 E' 273 203 -70 1.344
PCl5 Phosphorus pentachloride 7 E' 100 67 -33 1.501
PCl5 Phosphorus pentachloride 8 E" 261 199 -62 1.312
ClF3 Chlorine trifluoride 3 A1 328 218 -110 1.501
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.419
ClF3 Chlorine trifluoride 6 B2 442 295 -147 1.497
SeF6 Selenium hexafluoride 6 T2u 264 192 -72 1.378
SeF6 Selenium hexafluoride 5 T2g 405 297 -108 1.364
SeF6 Selenium hexafluoride 4 T1u 437 329 -108 1.329
SF4 Sulfur tetrafluoride 9 B2 475 373 -102 1.274
SF4 Sulfur tetrafluoride 7 B1 353 280 -73 1.263
SF4 Sulfur tetrafluoride 4 A1 228 84 -144 2.711
SF4 Sulfur tetrafluoride 3 A1 532 374 -158 1.421
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.390
FOOF Perfluoroperoxide 1 A 1210 896 -314 1.351
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.487
F2SO Thionyl Fluoride 4 A' 378 227 -150 1.661
F2SO Thionyl Fluoride 3 A' 530 361 -169 1.467
F2SO Thionyl Fluoride 1 A' 1335 1007 -328 1.326
MgF2 Magnesium fluoride 3 Πu 165 119 -46 1.382
SO2Cl2 Sulfuryl chloride 1 A1 1205 844 -361 1.428
C3 carbon trimer 3 Πu 63 197 133 0.322
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.452
SO2Cl2 Sulfuryl chloride 3 A1 408 260 -148 1.567
SOCl2 thionyl chloride 6 A" 284 207 -77 1.374
SOCl2 thionyl chloride 4 A' 194 122 -72 1.592
SOCl2 thionyl chloride 3 A' 344 245 -99 1.404
SOCl2 thionyl chloride 2 A' 492 373 -119 1.317
SOCl2 thionyl chloride 1 A' 1251 958 -293 1.306
MgOH magnesium hydroxide 3 Π 188 354 166 0.531
H2SO4 Sulfuric acid 15 B 288 175 -113 1.644
H2SO4 Sulfuric acid 14 B 506 308 -198 1.643
H2SO4 Sulfuric acid 13 B 558 329 -229 1.694
H2SO4 Sulfuric acid 12 B 882 674 -207 1.308
H2SO4 Sulfuric acid 10 B 1452 1150 -303 1.263
H2SO4 Sulfuric acid 8 A 224 134 -90 1.672
H2SO4 Sulfuric acid 7 A 379 213 -166 1.778
H2SO4 Sulfuric acid 6 A 422 274 -147 1.537
H2SO4 Sulfuric acid 5 A 548 349 -199 1.571
H2SO4 Sulfuric acid 4 A 831 612 -220 1.359
H2SO4 Sulfuric acid 3 A 1136 853 -283 1.332
NH3 Ammonia 2 A1 950 374 -576 2.538
SO2Cl2 Sulfuryl chloride 4 A1 218 125 -93 1.743
SO2Cl2 Sulfuryl chloride 5 A2 282 166 -116 1.696
SO2Cl2 Sulfuryl chloride 6 B1 586 406 -180 1.442
C2Cl2+ dichloroacetylene cation 5 Πu 233 168 -65 1.384
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.381
SO2 Sulfur dioxide 2 A1 518 377 -141 1.374
SO2 Sulfur dioxide 1 A1 1151 885 -266 1.301
SO2Cl2 Sulfuryl chloride 7 B1 388 237 -151 1.640
SO2Cl2 Sulfuryl chloride 8 B2 1434 986 -448 1.454
SO2Cl2 Sulfuryl chloride 9 B2 362 221 -141 1.640
S2Cl2 Disulfur dichloride 4 A 95 75 -20 1.262
S2Cl2 Disulfur dichloride 6 B 244 180 -64 1.355
Cl3PO Phosphoryl chloride 3 A1 266 195 -71 1.362
Cl3PO Phosphoryl chloride 4 E 590 459 -131 1.285
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.380
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.395
OClO Chlorine dioxide 1 A1 946 683 -263 1.385
OClO Chlorine dioxide 2 A1 448 285 -162 1.570
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.324
OClO Chlorine dioxide 3 B2 1110 727 -383 1.526
HSO3F Fluorosulfonic acid 2 A 1486 1126 -360 1.320
HSO3F Fluorosulfonic acid 3 A 1243 973 -270 1.278
HSO3F Fluorosulfonic acid 4 A 1150 872 -278 1.319
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.401
HSO3F Fluorosulfonic acid 5 A 896 687 -209 1.304
HSO3F Fluorosulfonic acid 6 A 823 629 -194 1.309
HSO3F Fluorosulfonic acid 7 A 562 344 -218 1.632
HSO3F Fluorosulfonic acid 8 A 551 323 -228 1.704
HSO3F Fluorosulfonic acid 9 A 518 322 -196 1.610
HSO3F Fluorosulfonic acid 10 A 409 262 -147 1.559
HSO3F Fluorosulfonic acid 11 A 390 219 -171 1.783
HSO3F Fluorosulfonic acid 12 A 266 148 -118 1.803
S3 Sulfur trimer 2 A1 281 205 -76 1.373
S3 Sulfur trimer 3 B2 680 536 -144 1.268
ZnCN Zinc monocyanide 3 Π 212 150 -62 1.417
BrF5 bromine pentafluoride 3 A1 369 276 -93 1.339
BrF5 bromine pentafluoride 4 B1 312 216 -96 1.447
BrF5 bromine pentafluoride 6 B2 281 178 -103 1.575
BrF5 bromine pentafluoride 8 E 415 303 -112 1.370
BrF5 bromine pentafluoride 9 E 237 156 -81 1.515
S8 Octasulfur 2 A1 218 171 -47 1.274
S8 Octasulfur 11 E3 248 195 -53 1.273
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
PO2 Phosphorus dioxide 1 A1 1076 847 -229 1.270
PO2 Phosphorus dioxide 3 B2 1328 884 -443 1.501
S3- Sulfur trimer anion 3 B2 594 468 -126 1.269
HOClO Chlorous acid 3 A 978 722 -256 1.354
FO2 Dioxygen monofluoride 2 A' 579 338 -241 1.715
FO2 Dioxygen monofluoride 3 A' 376 192 -184 1.956
H3O+ hydronium cation 2 A1 954 620 -335 1.541
SCl2 Sulfur dichloride 2 A1 208 152 -56 1.373
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.289
F3PO Phosphoryl fluoride 1 A1 1417 1122 -295 1.263
F3PO Phosphoryl fluoride 2 A1 873 694 -179 1.259
SSO Disulfur monoxide 1 A' 1166 897 -269 1.300
SSO Disulfur monoxide 2 A' 679 529 -150 1.283
SSO Disulfur monoxide 3 A' 380 282 -98 1.349
OBrO OBrO 2 A1 312 247 -65 1.265
OBrO OBrO 3 B2 849 656 -193 1.295
F3PO Phosphoryl fluoride 3 A1 472 343 -129 1.375
F3PO Phosphoryl fluoride 5 E 482 326 -156 1.479
F3PO Phosphoryl fluoride 6 E 336 225 -111 1.494
BH3NH3 borane ammonia 4 A1 1178 3331 2154 0.353
BH3NH3 borane ammonia 5 A1 603 2361 1758 0.255
BH3NH3 borane ammonia 8 E 2406 3469 1063 0.693
BH3NH3 borane ammonia 9 E 1611 2428 817 0.663
BH3NH3 borane ammonia 10 E 1186 1656 470 0.716
KrF2 Krypton difluoride 3 Πu 235 178 -57 1.318
ND3 Ammonia-d3 2 A1 748 287 -461 2.608
SiH- silicon monohydride anion 1 Σ 2175 1636 -539 1.329
SF5Cl sulfur chloropentafluoride 3 A1 602 422 -180 1.425
SF5Cl sulfur chloropentafluoride 4 A1 402 290 -112 1.388
SF5Cl sulfur chloropentafluoride 5 B1 625 305 -320 2.047
SF5Cl sulfur chloropentafluoride 7 B2 505 215 -290 2.347
SF5Cl sulfur chloropentafluoride 9 E 579 361 -218 1.605
SF5Cl sulfur chloropentafluoride 10 E 441 268 -173 1.644
SF5Cl sulfur chloropentafluoride 11 E 397 164 -233 2.414
SiF3 Silicon trifluoride radical 2 A1 406 320 -86 1.270
SiF3 Silicon trifluoride radical 4 E 290 220 -70 1.318
ClOO chloroperoxy radical 2 A' 414 249 -165 1.664
ClOO chloroperoxy radical 3 A' 201 122 -79 1.651
H2OH2O water dimer 7 A' 143 216 73 0.661
H2OH2O water dimer 8 A' 103 163 60 0.633
H2OH2O water dimer 11 A" 108 160 52 0.674
H2OH2O water dimer 12 A" 88 132 44 0.666
H2POH Phosphinous acid 9 A" 375 246 -129 1.526
ClS2 Sulfur chloride 2 A' 450 355 -95 1.267
ZnCH3 Zinc monomethyl 6 E 315 619 304 0.509
ClONO chlorine nitrite 5 A' 270 195 -75 1.387
CH3BO Borane, methyloxo- 7 E 897 1436 540 0.624
HSO3 HOSO2 3 A 1296 793 -504 1.635
HSO3 HOSO2 4 A 1097 623 -474 1.761
HSO3 HOSO2 5 A 759 584 -176 1.301
HSO3 HOSO2 6 A 538 324 -215 1.663