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 MP2=FULL/6-311G**
Calculated values were scaled by 0.9486.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 377 118 0.687
CH3COOH Acetic acid 18 A" 93 71 -22 1.302
CH3OH Methyl alcohol 12 A" 200 330 130 0.606
C6H6 Benzene 8 B2g 703 391 -312 1.798
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 333 119 0.643
HCN+ hydrogen cyanide cation 1 Σ 3050 3663 613 0.833
HCN+ hydrogen cyanide cation 2 Σ 1800 2755 955 0.653
CHONH2 formamide 12 A" 289 -236 -525 -1.223
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.423
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.381
CH3COOCH3 methyl acetate 27 A" 110 38 -72 2.862
C9H8 Indene 40 A" 690 498 -192 1.387
C9H8 Indene 41 A" 549 376 -172 1.458
C6H5CN phenyl cyanide 19 B1 688 531 -157 1.297
C6H5CHO benzaldehyde 32 A" 688 411 -277 1.673
C6H4O2 parabenzoquinone 17 B2g 241 147 -94 1.635
C6H4O2 parabenzoquinone 30 B3u 109 82 -27 1.327
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.696
C6H5Cl chlorobenzene 18 B1 685 424 -261 1.615
C5H12 Pentane 23 A2 131 91 -40 1.441
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 146 -47 1.320
C5H8 Cyclopentene 18 A' 254 182 -72 1.398
NH2CN cyanamide 5 A' 408 674 266 0.605
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.990
C4H2 Diacetylene 7 Πg 482 375 -107 1.284
C6H5F Fluorobenzene 18 B1 685 504 -181 1.359
CH3CCCH3 2-Butyne 16 E" 371 275 -96 1.349
C3H6O Oxetane 18 B1 90 -40 -130 -2.237
HCNO fulminic acid 5 Π 224 -303 -527 -0.740
C6H4F2 1,4-difluorobenzene 16 B2g 692 530 -162 1.305
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.515
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.517
C6H8 1,4-Cyclohexadiene 19 B1u 108 65 -43 1.653
C6H8 1,4-Cyclohexadiene 23 B2g 403 309 -94 1.303
CO+ carbon monoxide cation 1 Σ 2214 2735 521 0.810
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1684 -1286 1.764
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1408 -1521 2.080
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1031 -355 1.344
C5H8O Methyl cyclopropyl ketone 10 A' 1352 937 -415 1.442
C5H8O Methyl cyclopropyl ketone 11 A' 1201 897 -304 1.339
C5H8O Methyl cyclopropyl ketone 12 A' 1170 729 -441 1.605
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.062
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3024 1996 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1399 534 0.618
C5H8O Methyl cyclopropyl ketone 33 A" 601 1004 403 0.599
C5H8O Methyl cyclopropyl ketone 34 A" 265 576 311 0.460
CaO Calcium monoxide 1 Σ 732 507 -225 1.444
LiOH lithium hydroxide 3 Π 257 374 117 0.686
NaOH sodium hydroxide 3 Π 300 226 -74 1.326
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 321 -135 1.420
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 112 -59 1.520
CN Cyano radical 1 Σ 2069 2714 646 0.762
C2H Ethynyl radical 2 Σ 1841 2349 508 0.784
C2H Ethynyl radical 3 Π 372 801 429 0.464
CH3 Methyl radical 2 A2" 606 402 -204 1.508
CH2OH Hydroxymethyl radical 8 A 482 690 208 0.699
CH2OH Hydroxymethyl radical 9 A 234 442 208 0.530
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 855 -281 1.329
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 118 -146 2.229
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.052
CH3CO Acetyl radical 4 A' 1420 3031 1611 0.468
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.620
CH2CHO Vinyloxy radical 10 A" 703 1019 316 0.690
C4H6 Methylenecyclopropane 17 B1 360 261 -99 1.382
C2Cl2 dichloroacetylene 4 Πg 333 177 -156 1.878
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.275
BF3+ boron trifluoride cation 3 E' 1662 2147 486 0.774
O2+ diatomic oxygen cation 1 Σg 1906 1414 -492 1.348
FOOF Perfluoroperoxide 3 A 360 233 -127 1.544
FOOF Perfluoroperoxide 4 A 202 129 -73 1.567
CaF2 Calcium difluoride 2 A1 120 59 -61 2.036
ZnCl Zinc monochloride 1 Σ 391 300 -91 1.303
PCl5 Phosphorus pentachloride 2 A1' 370 266 -104 1.393
O3 Ozone 3 B2 1042 2156 1114 0.483
NO Nitric oxide 1 Σ 1904 3351 1447 0.568
NO2 Nitrogen dioxide 3 B2 1618 2382 764 0.679
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.351
N2O3 Dinitrogen trioxide 9 A" 63 164 101 0.383
VO Vanadium monoxide 1 Σ 1011 1823 812 0.555
Li2O dilithium oxide 3 Πu 112 58 -53 1.912
FO Oxygen monofluoride 1 Σ 1053 2333 1280 0.451
C3 carbon trimer 3 Πu 63 173 109 0.367
CaOH Calcium monohydroxide 2 Σ 353 621 269 0.568
CaOH Calcium monohydroxide 3 Π 609 353 -256 1.725
PS phosphorus sulfide 1 Σ 739 1290 551 0.573
ClNO2 Nitryl chloride 3 A1 364 280 -84 1.300
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.367
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.634
SF5Cl sulfur chloropentafluoride 11 E 397 244 -153 1.628
PO Phosphorus monoxide 1 Σ 1233 3549 2316 0.348
AlO Aluminum monoxide 1 Σ 979 745 -234 1.314
FO2 Dioxygen monofluoride 2 A' 579 68 -512 8.556
FO2 Dioxygen monofluoride 3 A' 376 29 -347 12.977
ClOO chloroperoxy radical 2 A' 414 1058 645 0.391
ClOO chloroperoxy radical 3 A' 201 488 286 0.413
SCN thiocyanato radical 1 Σ 1942 2408 466 0.807
NCO isocyanato radical 1 Σ 1921 2354 433 0.816
H2POH Phosphinous acid 9 A" 375 261 -114 1.435
AsN Arsenic mononitride 1 Σ 1069 827 -242 1.293
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.752
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
CH3BO Borane, methyloxo- 7 E 897 1405 509 0.638
ONONO Nitrosyl nitrite 9 B2 380 221 -159 1.722