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/6-311G**
Calculated values were scaled by 0.9085.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CH3OH Methyl alcohol 12 A" 200 304 104 0.657
CH3CONH2 Acetamide 20 A 259 190 -68 1.360
CHONH2 formamide 12 A" 289 118 -171 2.454
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.383
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
C5H8 Cyclopentene 18 A' 254 147 -107 1.732
C2H2N4 sym-tetrazine 18 B3u 254 373 119 0.681
NH2CN cyanamide 5 A' 408 619 211 0.659
C4H6O2 2,3-Butanedione 21 Bg 240 120 -120 2.000
C6H4 Benzyne 24 B2 472 295 -177 1.598
C2H3NO3 Oxamic acid 3 A' 2600 3478 878 0.748
C2H3NO3 Oxamic acid 21 A" 162 51 -111 3.201
HCNO fulminic acid 5 Π 224 553 329 0.405
C5H8 1,4-Pentadiene 16 A 137 291 154 0.470
COBr2 Carbonic dibromide 4 B1 757 522 -235 1.449
COBr2 Carbonic dibromide 6 B2 512 359 -153 1.428
C2F2 difluoroacetylene 4 Πg 270 471 201 0.573
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1793 -1177 1.657
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1438 -1491 2.037
C5H8O Methyl cyclopropyl ketone 10 A' 1352 955 -397 1.415
C5H8O Methyl cyclopropyl ketone 11 A' 1201 887 -314 1.354
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.610
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.042
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2975 1947 0.346
C5H8O Methyl cyclopropyl ketone 31 A" 865 1432 567 0.604
C5H8O Methyl cyclopropyl ketone 32 A" 822 1190 368 0.691
C5H8O Methyl cyclopropyl ketone 33 A" 601 1049 448 0.573
C5H8O Methyl cyclopropyl ketone 34 A" 265 595 330 0.445
ZnS Zinc sulfide 1 Σ 459 303 -156 1.517
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.402
C2H Ethynyl radical 3 Π 372 543 171 0.685
C2H+ Ethynyl cation 3 Π 550 852 302 0.645
CH3 Methyl radical 2 A2" 606 342 -265 1.774
CH2OH Hydroxymethyl radical 8 A 482 727 245 0.663
CH2OH Hydroxymethyl radical 9 A 234 376 142 0.622
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 855 -281 1.329
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 129 -135 2.043
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 90 -268 3.977
CH3CO Acetyl radical 4 A' 1420 2964 1544 0.479
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CuCl Copper monochloride 1 Σ 418 304 -113 1.372
FOOF Perfluoroperoxide 2 A 630 1035 405 0.608
FOOF Perfluoroperoxide 3 A 360 517 157 0.696
FOOF Perfluoroperoxide 5 B 614 1025 411 0.599
CaF2 Calcium difluoride 2 A1 120 34 -86 3.489
ZnCl Zinc monochloride 1 Σ 391 278 -112 1.403
PCl5 Phosphorus pentachloride 2 A1' 370 269 -101 1.377
N2O4 Dinitrogen tetroxide 3 Ag 265 421 156 0.629
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 7 A' 205 336 131 0.611
N2O3 Dinitrogen trioxide 8 A" 414 624 210 0.663
N2O3 Dinitrogen trioxide 9 A" 63 115 52 0.547
NS Mononitrogen monosulfide 1 Σ 1219 816 -403 1.493
VO Vanadium monoxide 1 Σ 1011 497 -514 2.033
C3 carbon trimer 3 Πu 63 115 51 0.552
SiP Silicon monophosphide 1 Σ 616 415 -201 1.484
CaOH Calcium monohydroxide 2 Σ 353 594 241 0.594
CaOH Calcium monohydroxide 3 Π 609 404 -205 1.509
Cu2 Copper dimer 1 Σg 265 175 -89 1.510
PS phosphorus sulfide 1 Σ 739 477 -262 1.549
S3- Sulfur trimer anion 3 B2 594 408 -186 1.457
BH3CO Borane carbonyl 4 A1 691 501 -190 1.380
SF5Cl sulfur chloropentafluoride 7 B2 505 336 -169 1.504
HOClO Chlorous acid 3 A 978 741 -238 1.321
ZnH Zinc monohydride 1 Σ 1608 1087 -520 1.478
AlO Aluminum monoxide 1 Σ 979 733 -247 1.337
SF5Cl sulfur chloropentafluoride 11 E 397 262 -135 1.517
Cl3- trichloride anion 2 Σu 327 -144 -471 -2.274
F3- trifluoride anion 2 Σu 550 -209 -759 -2.626
H2POH Phosphinous acid 9 A" 375 256 -120 1.468
Mg2 Magnesium diatomic 1 Σg 51 4 -47 14.001
ZnCH3 Zinc monomethyl 3 A1 445 242 -203 1.842
ZnCH3 Zinc monomethyl 6 E 315 572 257 0.551
NNS Nitrogen sulfide 2 Σ 752 519 -233 1.448
ClONO chlorine nitrite 4 A' 406 672 266 0.604
CH3BO Borane, methyloxo- 7 E 897 1429 532 0.627
HSO3 HOSO2 4 A 1097 826 -271 1.329
ONONO Nitrosyl nitrite 9 B2 380 712 332 0.534