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 BLYP/cc-pVTZ
Calculated values were scaled by 0.997.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 121 -138 2.138
CH3COOH Acetic acid 18 A" 93 68 -25 1.368
CH3OH Methyl alcohol 12 A" 200 297 97 0.673
CH3COCH3 Acetone 12 A2 77 12 -65 6.541
CHONH2 formamide 12 A" 289 178 -111 1.626
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.216
CH3COCl Acetyl Chloride 15 A" 166 124 -42 1.339
CBr2F2 Methane, dibromodifluoro- 3 A1 140 302 162 0.464
C3F8 perfluoropropane 13 A2 276 216 -60 1.280
CH3COOCH3 methyl acetate 27 A" 110 10 -100 11.200
C3H6O 2-Propen-1-ol 23 A 277 222 -55 1.247
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.693
CH3OCHO methyl formate 18 A" 130 103 -27 1.268
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.206
C4H8O2 1,4-Dioxane 19 Au 288 236 -52 1.220
C5H8 Cyclopentene 18 A' 254 122 -132 2.089
C2H2N4 sym-tetrazine 18 B3u 254 165 -89 1.543
C4H6O2 2,3-Butanedione 9 Ag 614 493 -121 1.245
C4H6O2 2,3-Butanedione 21 Bg 240 108 -132 2.225
Cl2CS Thiophosgene 5 B2 816 674 -142 1.210
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 16 A" 984 792 -192 1.242
C2H3NO3 Oxamic acid 17 A" 815 655 -160 1.244
C2H3NO3 Oxamic acid 18 A" 745 615 -130 1.211
C2H3NO3 Oxamic acid 21 A" 162 61 -101 2.642
C3H6O Oxetane 12 A2 986 818 -168 1.205
C3H6O Oxetane 18 B1 90 51 -39 1.769
C3H6O Oxetane 23 B2 1228 953 -275 1.288
HCNO fulminic acid 5 Π 224 -229 -453 -0.980
CBr4 Carbon tetrabromide 3 T2 672 554 -118 1.213
C5H8 1,4-Pentadiene 16 A 137 295 158 0.464
COBr2 Carbonic dibromide 4 B1 757 488 -269 1.550
COBr2 Carbonic dibromide 6 B2 512 313 -199 1.635
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.214
CH3ONO Methyl nitrite 9 A' 627 479 -148 1.309
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.472
C2F2 difluoroacetylene 4 Πg 270 188 -82 1.434
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1674 -1296 1.774
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1427 -1502 2.052
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1356 -369 1.273
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1178 -280 1.237
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1143 -298 1.260
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1024 -362 1.353
C5H8O Methyl cyclopropyl ketone 10 A' 1352 928 -424 1.457
C5H8O Methyl cyclopropyl ketone 11 A' 1201 868 -333 1.384
C5H8O Methyl cyclopropyl ketone 12 A' 1170 718 -452 1.629
C5H8O Methyl cyclopropyl ketone 13 A' 1096 363 -733 3.016
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3052 2024 0.337
C5H8O Methyl cyclopropyl ketone 31 A" 865 1421 556 0.609
C5H8O Methyl cyclopropyl ketone 32 A" 822 1180 358 0.697
C5H8O Methyl cyclopropyl ketone 33 A" 601 1013 412 0.593
C5H8O Methyl cyclopropyl ketone 34 A" 265 583 318 0.455
C4H6O Cyclobutanone 12 A2 1163 913 -250 1.274
C4H6O Cyclobutanone 13 A2 909 605 -304 1.503
C4H6O Cyclobutanone 20 B1 63 26 -37 2.394
SiF2+ Silicon difluoride cation 2 A1 350 264 -86 1.325
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.301
CH3OO methylperoxy radical 12 A" 170 122 -48 1.395
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.555
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.305
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 153 -111 1.720
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 103 -255 3.475
C3H3 Propargyl radical 7 B1 490 404 -86 1.213
CH3CO Acetyl radical 4 A' 1420 3017 1597 0.471
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.659
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.304
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.296
HClO4 perchloric acid 7 A' 548 448 -100 1.223
HClO4 perchloric acid 12 A" 191 146 -45 1.312
BF3+ boron trifluoride cation 3 E' 1662 1111 -551 1.496
BF3+ boron trifluoride cation 4 E' 411 268 -143 1.532
SOCl2 thionyl chloride 4 A' 194 154 -40 1.260
F2SO Thionyl Fluoride 4 A' 378 308 -70 1.225
AsH3+ Arsine cation 2 A1 452 687 235 0.658
BrF3 Bromine trifluoride 3 A1 242 188 -54 1.286
BrF5 bromine pentafluoride 3 A1 369 296 -73 1.248
BrF5 bromine pentafluoride 6 B2 281 186 -95 1.514
BrF5 bromine pentafluoride 8 E 415 344 -71 1.207
ClF3 Chlorine trifluoride 3 A1 328 242 -86 1.357
ClF3 Chlorine trifluoride 6 B2 442 348 -94 1.272
Cl2O Dichlorine monoxide 3 B2 686 530 -156 1.294
S2Cl2 Disulfur dichloride 5 B 461 373 -88 1.235
NCl3 nitrogen trichloride 3 E 642 494 -148 1.298
PCl5 Phosphorus pentachloride 2 A1' 370 248 -122 1.492
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.287
S8 Octasulfur 3 B1 411 286 -125 1.439
S8 Octasulfur 10 E3 437 334 -103 1.308
N2O4 Dinitrogen tetroxide 9 B2u 265 180 -85 1.470
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.481
S3- Sulfur trimer anion 3 B2 594 493 -101 1.204
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.267
SF5Cl sulfur chloropentafluoride 4 A1 402 330 -72 1.217
SF5Cl sulfur chloropentafluoride 5 B1 625 440 -185 1.419
SF5Cl sulfur chloropentafluoride 7 B2 505 293 -212 1.725
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.714
Cl3- trichloride anion 2 Σu 327 262 -65 1.248
ClONO2 Chlorine nitrate 7 A' 273 210 -63 1.303
BrOBr Bromine oxide 3 B2 629 506 -123 1.244
H2OH2O water dimer 8 A' 103 155 52 0.663
H2OH2O water dimer 11 A" 108 169 61 0.640
H2OH2O water dimer 12 A" 88 61 -27 1.437
H2POH Phosphinous acid 9 A" 375 242 -133 1.551
ClS2 Sulfur chloride 2 A' 450 372 -78 1.211
BrONO2 Bromine nitrate 5 A' 564 454 -110 1.242
ClONO chlorine nitrite 4 A' 406 268 -138 1.517
ClONO chlorine nitrite 5 A' 270 148 -122 1.824
CH3BO Borane, methyloxo- 7 E 897 1422 525 0.631
HSO3 HOSO2 3 A 1296 1062 -234 1.221