National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 B1B95/3-21G
Calculated values were scaled by 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 392 133 0.661
CH3OH Methyl alcohol 12 A" 200 369 169 0.542
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 291 -91 1.314
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 242 -66 1.271
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 224 -109 1.489
C2H6O2S Dimethyl sulfone 7 A1 703 555 -148 1.268
C2H6O2S Dimethyl sulfone 8 A1 496 384 -112 1.293
C2H6O2S Dimethyl sulfone 9 A1 294 228 -66 1.287
C2H6O2S Dimethyl sulfone 13 A2 326 188 -138 1.736
C2H6O2S Dimethyl sulfone 19 B1 396 265 -131 1.494
C2H6O2S Dimethyl sulfone 20 B1 262 159 -103 1.647
C2H6O2S Dimethyl sulfone 27 B2 465 302 -163 1.538
C2H4+ Ethylene cation 4 Au 84 -532 -616 -0.158
CHONH2 formamide 12 A" 289 499 210 0.579
HNCO Isocyanic acid 4 A' 777 573 -203 1.354
HNCO Isocyanic acid 5 A' 577 413 -164 1.398
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
C3F8 perfluoropropane 9 A1 151 216 65 0.700
C3F8 perfluoropropane 13 A2 276 195 -81 1.418
CF2CCl2 difluorodichloroethylene 7 B1 1327 637 -690 2.082
CF2CCl2 difluorodichloroethylene 8 B1 989 333 -656 2.968
CF2CCl2 difluorodichloroethylene 12 B2 323 171 -152 1.893
C3H6O 2-Propen-1-ol 22 A 377 294 -84 1.285
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.883
C2H2O2 Ethanedial 7 Au 127 195 68 0.653
C4H9N Pyrrolidine 36 A" 65 28 -37 2.313
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.313
C5H8 Cyclopentene 18 A' 254 133 -121 1.912
N2H4 Hydrazine 6 A 780 596 -184 1.310
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 589 238 0.596
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 357 -852 3.389
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 383 -150 1.390
C6F6 hexafluorobenzene 8 B2g 243 186 -57 1.304
C6F6 hexafluorobenzene 20 E2u 175 135 -40 1.296
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.288
C2N2 Cyanogen 4 Πg 503 756 253 0.665
C5H12 Propane, 2,2-dimethyl- 12 T1 203 311 108 0.653
C2H3NO3 Oxamic acid 3 A' 2600 3375 775 0.770
C2H3NO3 Oxamic acid 15 A' 328 246 -82 1.334
C2H3NO3 Oxamic acid 21 A" 162 116 -46 1.394
C3H6O Oxetane 23 B2 1228 963 -265 1.275
C3O2 Carbon suboxide 7 Πu 61 145 84 0.420
HCNO fulminic acid 5 Π 224 528 304 0.424
Zn(CH3)2 dimethyl zinc 11 E' 134 -99 -233 -1.359
C5H8 1,4-Pentadiene 16 A 137 299 162 0.459
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.276
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.268
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 683 211 0.691
LiOH lithium hydroxide 3 Π 257 410 153 0.626
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
CCl2 dichloromethylene 3 B2 758 576 -182 1.316
FCO+ Carbonyl fluoride cation 3 Π 650 501 -149 1.299
C2H Ethynyl radical 3 Π 372 542 171 0.685
CH3 Methyl radical 2 A2" 606 465 -141 1.304
SF6 Sulfur Hexafluoride 4 T1u 616 418 -198 1.473
SF6 Sulfur Hexafluoride 5 T2g 525 347 -178 1.515
SF6 Sulfur Hexafluoride 6 T2u 347 226 -121 1.533
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
ClCO carbonyl monochloride 3 A' 335 265 -69 1.261
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.818
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.596
OH- hydroxide anion 1 Σ 3738 2659 -1079 1.406
OH Hydroxyl radical 1 Σ 3738 3155 -582 1.185
NF2 Difluoroamino radical 2 A1 573 455 -118 1.258
CCl carbon monochloride 1 Σ 877 651 -226 1.347
SO3 Sulfur trioxide 1 A1' 1065 826 -239 1.290
SO3 Sulfur trioxide 2 A2" 498 306 -192 1.628
SO3 Sulfur trioxide 3 E' 1391 1091 -300 1.276
SO3 Sulfur trioxide 4 E' 530 389 -141 1.363
C2Cl2 dichloroacetylene 4 Πg 333 600 267 0.555
HClO4 perchloric acid 12 A" 191 123 -68 1.549
ClFO3 Perchloryl fluoride 1 A1 1061 720 -341 1.474
ClFO3 Perchloryl fluoride 2 A1 715 548 -167 1.305
ClFO3 Perchloryl fluoride 3 A1 549 322 -227 1.705
ClFO3 Perchloryl fluoride 4 E 1315 871 -444 1.509
ClFO3 Perchloryl fluoride 5 E 589 344 -245 1.712
ClFO3 Perchloryl fluoride 6 E 405 224 -181 1.807
SiO2 silicon dioxide 3 Πu 273 119 -153 2.281
PF5 Phosphorus pentafluoride 4 A2" 575 452 -123 1.271
PF5 Phosphorus pentafluoride 6 E' 533 419 -114 1.273
PF5 Phosphorus pentafluoride 8 E" 520 387 -133 1.343
HF Hydrogen fluoride 1 Σ 4138 3535 -603 1.171
NH3 Ammonia 2 A1 950 682 -268 1.393
H2SO4 Sulfuric acid 5 A 548 405 -143 1.355
H2SO4 Sulfuric acid 7 A 379 248 -130 1.526
H2SO4 Sulfuric acid 8 A 224 160 -64 1.398
H2SO4 Sulfuric acid 13 B 558 375 -183 1.487
H2SO4 Sulfuric acid 14 B 506 360 -146 1.405
H2SO4 Sulfuric acid 15 B 288 205 -83 1.407
SOCl2 thionyl chloride 2 A' 492 375 -117 1.311
SOCl2 thionyl chloride 3 A' 344 240 -104 1.431
SOCl2 thionyl chloride 4 A' 194 112 -82 1.729
SOCl2 thionyl chloride 6 A" 284 203 -81 1.397
PCl3 Phosphorus trichloride 2 A1 252 184 -68 1.367
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.432
H2O2 Hydrogen peroxide 4 A 371 77 -294 4.821
O2+ diatomic oxygen cation 1 Σg 1906 1434 -472 1.329
FOOF Perfluoroperoxide 1 A 1210 958 -252 1.264
FOOF Perfluoroperoxide 4 A 202 161 -41 1.258
FOOF Perfluoroperoxide 5 B 614 940 326 0.653
NF3 Nitrogen trifluoride 4 E 492 386 -106 1.274
SF4 Sulfur tetrafluoride 3 A1 532 414 -118 1.284
SF4 Sulfur tetrafluoride 4 A1 228 121 -107 1.891
BeF2 Beryllium fluoride 3 Πu 343 252 -90 1.358
BrF3 Bromine trifluoride 3 A1 242 179 -63 1.349
BrF3 Bromine trifluoride 6 B2 350 262 -88 1.334
HSO3F Fluorosulfonic acid 7 A 562 395 -167 1.423
HSO3F Fluorosulfonic acid 8 A 551 367 -184 1.503
HSO3F Fluorosulfonic acid 9 A 518 354 -164 1.463
HSO3F Fluorosulfonic acid 10 A 409 296 -113 1.380
HSO3F Fluorosulfonic acid 11 A 390 250 -140 1.563
HSO3F Fluorosulfonic acid 12 A 266 192 -74 1.383
BrF5 bromine pentafluoride 3 A1 369 289 -80 1.276
BrF5 bromine pentafluoride 4 B1 312 230 -82 1.357
BrF5 bromine pentafluoride 6 B2 281 159 -122 1.770
BrF5 bromine pentafluoride 8 E 415 291 -124 1.426
BrF5 bromine pentafluoride 9 E 237 166 -71 1.430
SO2Cl2 Sulfuryl chloride 1 A1 1205 926 -279 1.302
SO2Cl2 Sulfuryl chloride 2 A1 577 426 -151 1.355
SO2Cl2 Sulfuryl chloride 3 A1 408 266 -142 1.534
SO2Cl2 Sulfuryl chloride 4 A1 218 120 -98 1.823
SO2Cl2 Sulfuryl chloride 5 A2 282 155 -127 1.820
SO2Cl2 Sulfuryl chloride 6 B1 586 405 -181 1.446
SO2Cl2 Sulfuryl chloride 7 B1 388 234 -154 1.658
SO2Cl2 Sulfuryl chloride 8 B2 1434 1103 -331 1.300
SO2Cl2 Sulfuryl chloride 9 B2 362 214 -148 1.693
S2Cl2 Disulfur dichloride 1 A 546 412 -134 1.324
S2Cl2 Disulfur dichloride 3 A 202 147 -55 1.377
S2Cl2 Disulfur dichloride 4 A 95 72 -23 1.327
S2Cl2 Disulfur dichloride 6 B 244 172 -72 1.420
Cl3PO Phosphoryl chloride 2 A1 481 355 -126 1.355
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.424
Cl3PO Phosphoryl chloride 4 E 590 439 -151 1.345
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.350
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.396
PCl5 Phosphorus pentachloride 1 A1' 395 300 -95 1.316
PCl5 Phosphorus pentachloride 2 A1' 370 249 -121 1.489
PCl5 Phosphorus pentachloride 4 A2" 299 224 -75 1.335
PCl5 Phosphorus pentachloride 5 E' 592 455 -137 1.301
PCl5 Phosphorus pentachloride 6 E' 273 196 -77 1.393
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.695
PCl5 Phosphorus pentachloride 8 E" 261 191 -70 1.363
O3 Ozone 2 A1 705 555 -150 1.271
OClO Chlorine dioxide 1 A1 946 678 -268 1.395
OClO Chlorine dioxide 2 A1 448 306 -142 1.465
OClO Chlorine dioxide 3 B2 1110 742 -368 1.495
S8 Octasulfur 2 A1 218 157 -61 1.390
S8 Octasulfur 4 B2 243 180 -63 1.352
S8 Octasulfur 11 E3 248 181 -67 1.370
N2O4 Dinitrogen tetroxide 9 B2u 265 204 -61 1.297
N2O3 Dinitrogen trioxide 9 A" 63 157 94 0.400
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 3 B2 535 420 -115 1.274
Li2O dilithium oxide 3 Πu 112 71 -40 1.565
C3 carbon trimer 3 Πu 63 158 95 0.401
MgOH magnesium hydroxide 3 Π 188 296 108 0.635
S3 Sulfur trimer 1 A1 581 454 -127 1.278
S3 Sulfur trimer 2 A1 281 196 -85 1.436
S3 Sulfur trimer 3 B2 680 496 -184 1.371
F3PO Phosphoryl fluoride 5 E 482 363 -119 1.326
F3PO Phosphoryl fluoride 6 E 336 264 -72 1.274
ND3 Ammonia-d3 2 A1 748 521 -227 1.436
SiCl2 Dichlorosilylene 2 A1 201 150 -51 1.337
NH2- amino anion 1 A1 3122 2583 -539 1.209
NH2- amino anion 3 B2 3190 2624 -566 1.216
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.367
SF5Cl sulfur chloropentafluoride 7 B2 505 314 -191 1.607
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.632
CaF Calcium monofluoride 1 Σ 581 392 -189 1.483
H3O+ hydronium cation 2 A1 954 485 -469 1.966
C2H4O4 Formic acid dimer 2 Ag 2949 2188 -761 1.348
C2H4O4 Formic acid dimer 13 Au 1050 92 -958 11.384
C2H4O4 Formic acid dimer 24 Bu 268 404 136 0.664
ClOO chloroperoxy radical 3 A' 201 119 -82 1.689
BCl boron monochloride 1 Σ 840 657 -184 1.280
SSO Disulfur monoxide 2 A' 679 473 -206 1.435
SSO Disulfur monoxide 3 A' 380 273 -107 1.392
S2 Sulfur diatomic 1 Σg 726 553 -173 1.312
H2OH2O water dimer 6 A' 311 528 217 0.589
H2OH2O water dimer 7 A' 143 278 135 0.515
H2OH2O water dimer 8 A' 103 202 99 0.509
H2OH2O water dimer 10 A" 523 854 331 0.612
H2OH2O water dimer 11 A" 108 218 110 0.495
H2POH Phosphinous acid 9 A" 375 223 -152 1.681
ClS2 Sulfur chloride 1 A' 662 487 -175 1.360
ClS2 Sulfur chloride 3 A' 196 153 -43 1.279
ZnCH3 Zinc monomethyl 6 E 315 632 317 0.498
CH3BO Borane, methyloxo- 7 E 897 1457 560 0.616
ONONO Nitrosyl nitrite 9 B2 380 604 224 0.629