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/6-31+G**
Calculated values were scaled by 0.9392.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 64 -29 1.458
CH3OH Methyl alcohol 12 A" 200 306 106 0.654
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 314 100 0.682
C2H2 Acetylene 4 Πg 612 451 -161 1.358
HCN+ hydrogen cyanide cation 1 Σ 3050 3723 674 0.819
HCN+ hydrogen cyanide cation 2 Σ 1800 2777 977 0.648
CH3CCH propyne 10 E 328 252 -76 1.303
CHONH2 formamide 12 A" 289 -105 -393 -2.761
CH3COCl Acetyl Chloride 15 A" 166 122 -44 1.361
CBr2F2 Methane, dibromodifluoro- 3 A1 140 326 186 0.430
C3F8 perfluoropropane 13 A2 276 214 -62 1.292
CH3COOCH3 methyl acetate 27 A" 110 35 -75 3.118
C9H8 Indene 40 A" 690 428 -262 1.613
C9H8 Indene 41 A" 549 351 -198 1.565
C9H8 Indene 43 A" 388 181 -207 2.143
C9H8 Indene 44 A" 206 159 -47 1.295
C9H8 Indene 45 A" 189 -444 -633 -0.425
C6H5CN phenyl cyanide 19 B1 688 439 -249 1.567
C6H5CN phenyl cyanide 20 B1 542 346 -196 1.567
C6H5CN phenyl cyanide 21 B1 372 239 -133 1.557
C6H5CHO benzaldehyde 32 A" 688 385 -303 1.789
C6H5CHO benzaldehyde 34 A" 400 304 -96 1.314
C6H4O2 parabenzoquinone 16 B2g 794 532 -262 1.492
C6H4O2 parabenzoquinone 17 B2g 241 -33 -274 -7.303
C6H4O2 parabenzoquinone 30 B3u 109 76 -33 1.432
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.779
C6H5Cl chlorobenzene 18 B1 685 405 -280 1.691
C6H5Cl chlorobenzene 19 B1 467 296 -171 1.579
C5H12 Pentane 23 A2 131 99 -32 1.324
C5H8 Cyclopentene 18 A' 254 177 -77 1.432
NH2CN cyanamide 5 A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.250
C6H5F Fluorobenzene 18 B1 685 465 -220 1.474
C6H5F Fluorobenzene 19 B1 500 359 -141 1.391
CH3CCCH3 2-Butyne 16 E" 371 203 -168 1.829
C3H6O Oxetane 18 B1 90 -105 -195 -0.852
C3O2 Carbon suboxide 7 Πu 61 155 94 0.394
HCNO fulminic acid 5 Π 224 -285 -510 -0.785
C6H4F2 1,4-difluorobenzene 16 B2g 692 418 -274 1.655
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
HCCCl Chloroacetylene 5 Π 326 205 -121 1.593
COBr2 Carbonic dibromide 4 B1 757 507 -250 1.494
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.528
CO+ carbon monoxide cation 1 Σ 2214 2717 503 0.815
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1644 -1326 1.807
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1422 -1507 2.060
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1036 -350 1.337
C5H8O Methyl cyclopropyl ketone 10 A' 1352 941 -411 1.437
C5H8O Methyl cyclopropyl ketone 11 A' 1201 893 -308 1.344
C5H8O Methyl cyclopropyl ketone 12 A' 1170 726 -444 1.612
C5H8O Methyl cyclopropyl ketone 13 A' 1096 356 -740 3.079
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3033 2005 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1412 547 0.613
C5H8O Methyl cyclopropyl ketone 33 A" 601 1004 403 0.599
C5H8O Methyl cyclopropyl ketone 34 A" 265 570 305 0.465
LiOH lithium hydroxide 3 Π 257 489 232 0.525
NaOH sodium hydroxide 3 Π 300 456 156 0.658
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 313 -143 1.458
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.786
CN Cyano radical 1 Σ 2069 2689 620 0.769
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
C2H Ethynyl radical 3 Π 372 757 386 0.491
CH3OO methylperoxy radical 12 A" 170 120 -50 1.418
CH3 Methyl radical 2 A2" 606 446 -160 1.359
CH2OH Hydroxymethyl radical 8 A 482 695 213 0.693
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.547
CH3CO Acetyl radical 4 A' 1420 3043 1623 0.467
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
CH2CHO Vinyloxy radical 10 A" 703 1008 305 0.697
C4H6 Methylenecyclopropane 17 B1 360 245 -115 1.467
C2Cl2+ dichloroacetylene cation 5 Πu 233 170 -63 1.370
SiO2 silicon dioxide 3 Πu 273 203 -69 1.341
BF3+ boron trifluoride cation 3 E' 1662 2092 431 0.794
O2+ diatomic oxygen cation 1 Σg 1906 1277 -629 1.492
FOOF Perfluoroperoxide 3 A 360 244 -116 1.477
FOOF Perfluoroperoxide 4 A 202 127 -75 1.595
AsH3+ Arsine cation 2 A1 452 676 224 0.668
FNO3 Fluorine nitrate 6 A' 455 355 -100 1.282
O3 Ozone 3 B2 1042 2246 1204 0.464
NO Nitric oxide 1 Σ 1904 3600 1696 0.529
NO2 Nitrogen dioxide 3 B2 1618 2193 575 0.738
N2O3 Dinitrogen trioxide 9 A" 63 152 89 0.415
VO Vanadium monoxide 1 Σ 1011 2021 1010 0.500
FO Oxygen monofluoride 1 Σ 1053 2170 1117 0.485
C3 carbon trimer 3 Πu 63 129 65 0.493
CaOH Calcium monohydroxide 2 Σ 353 544 191 0.649
CaOH Calcium monohydroxide 3 Π 609 410 -199 1.484
PS phosphorus sulfide 1 Σ 739 1204 465 0.614
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.415
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.676
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.650
PO Phosphorus monoxide 1 Σ 1233 3108 1875 0.397
AlO Aluminum monoxide 1 Σ 979 429 -550 2.283
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.278
FO2 Dioxygen monofluoride 1 A' 1487 2777 1290 0.535
FO2 Dioxygen monofluoride 2 A' 579 1184 604 0.489
FO2 Dioxygen monofluoride 3 A' 376 627 251 0.600
SCN thiocyanato radical 1 Σ 1942 2402 460 0.809
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
ClOO chloroperoxy radical 3 A' 201 464 262 0.434
NCO isocyanato radical 1 Σ 1921 2351 430 0.817
H2OH2O water dimer 8 A' 103 162 59 0.637
H2OH2O water dimer 11 A" 108 170 62 0.634
H2OH2O water dimer 12 A" 88 137 49 0.644
H2POH Phosphinous acid 9 A" 375 262 -113 1.430
Mg2 Magnesium diatomic 1 Σg 51 325 274 0.157
ZnCH3 Zinc monomethyl 6 E 315 612 297 0.515
ClONO chlorine nitrite 4 A' 406 266 -140 1.527
CH3BO Borane, methyloxo- 7 E 897 1415 518 0.634
BrONO Bromine nitrite 4 A' 391 294 -97 1.329
ONONO Nitrosyl nitrite 9 B2 380 -27 -407 -14.247