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/CEP-121G*
Calculated values were scaled by 0.9528.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 390 131 0.663
CH3COOH Acetic acid 18 A" 93 52 -41 1.790
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 323 109 0.663
C2H2 Acetylene 4 Πg 612 335 -277 1.826
HCN+ hydrogen cyanide cation 1 Σ 3050 3809 759 0.801
HCN+ hydrogen cyanide cation 2 Σ 1800 2794 994 0.644
CH3OH Methyl alcohol 12 A" 200 337 137 0.594
CH3CCH propyne 9 E 633 499 -134 1.268
CHONH2 formamide 12 A" 289 -282 -571 -1.023
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
CH3COOCH3 methyl acetate 27 A" 110 17 -93 6.561
C9H8 Indene 36 A" 917 721 -197 1.273
C9H8 Indene 40 A" 690 443 -247 1.557
C9H8 Indene 41 A" 549 313 -236 1.754
C9H8 Indene 42 A" 415 302 -112 1.371
C9H8 Indene 43 A" 388 187 -201 2.076
C9H8 Indene 45 A" 189 -689 -877 -0.274
C6H4O2 parabenzoquinone 16 B2g 794 496 -298 1.602
C6H4O2 parabenzoquinone 17 B2g 241 -302 -543 -0.799
C6H4O2 parabenzoquinone 30 B3u 109 75 -34 1.454
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.794
C5H12 Pentane 23 A2 131 92 -39 1.430
C3H2N2 Malononitrile 6 A1 167 130 -37 1.283
C4H5N Pyrrole 10 A2 864 674 -190 1.281
C4H5N Pyrrole 12 A2 614 407 -207 1.507
C4H4O Furan 11 A2 603 385 -218 1.566
C4H4S Thiophene 11 A2 567 418 -149 1.358
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 140 -53 1.379
C2Cl4 Tetrachloroethylene 7 B2g 512 344 -168 1.490
C5H8 Cyclopentene 18 A' 254 175 -79 1.451
C4H4N2 Pyridazine 12 A2 751 433 -318 1.735
C4H4N2 Pyridazine 13 A2 421 217 -204 1.937
NH2CN cyanamide 5 A' 408 731 323 0.558
C4H6O2 2,3-Butanedione 21 Bg 240 108 -132 2.218
C4H2 Diacetylene 6 Πg 627 1132 505 0.554
CH2CO Ketene 6 B1 528 396 -132 1.332
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
C3O2 Carbon suboxide 7 Πu 61 169 108 0.360
C6H6 Fulvene 15 A2 494 370 -124 1.335
C6H4F2 1,4-difluorobenzene 18 B2g 374 -292 -666 -1.282
C6H4F2 1,4-difluorobenzene 16 B2g 692 385 -307 1.796
HCNO fulminic acid 5 Π 224 -386 -610 -0.581
C3H6O Oxetane 18 B1 90 -88 -178 -1.017
HCCCl Chloroacetylene 4 Π 604 474 -130 1.273
HCCCl Chloroacetylene 5 Π 326 144 -182 2.267
C5H6S Thiophene, 3-methyl- 27 A" 594 429 -165 1.386
CH3SSCH3 Disulfide, dimethyl 13 A 117 86 -31 1.363
CO+ carbon monoxide cation 1 Σ 2214 2714 500 0.816
C2F2 difluoroacetylene 4 Πg 270 104 -166 2.603
C5H8O Methyl cyclopropyl ketone 34 A" 265 570 305 0.465
C5H8O Methyl cyclopropyl ketone 33 A" 601 1009 408 0.595
C5H8O Methyl cyclopropyl ketone 31 A" 865 1414 549 0.612
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3022 1994 0.340
C5H8O Methyl cyclopropyl ketone 13 A' 1096 354 -742 3.097
C5H8O Methyl cyclopropyl ketone 12 A' 1170 724 -446 1.615
C5H8O Methyl cyclopropyl ketone 11 A' 1201 884 -317 1.359
C5H8O Methyl cyclopropyl ketone 10 A' 1352 939 -413 1.440
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1034 -352 1.340
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1433 -1496 2.045
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1637 -1333 1.815
LiOH lithium hydroxide 3 Π 257 385 129 0.665
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.271
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 305 -151 1.496
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 103 -68 1.665
CN Cyano radical 1 Σ 2069 2661 592 0.777
C6H5O phenoxy radical 19 B1 472 175 -297 2.692
C2H Ethynyl radical 2 Σ 1841 2307 466 0.798
C2H Ethynyl radical 3 Π 372 785 413 0.474
C2H+ Ethynyl cation 3 Π 550 802 253 0.685
CH3OO methylperoxy radical 12 A" 170 126 -44 1.354
CH3 Methyl radical 2 A2" 606 404 -202 1.500
C6H5 phenyl 17 B1 655 452 -203 1.448
C6H5 phenyl 18 B1 415 150 -265 2.768
CH2OH Hydroxymethyl radical 8 A 482 758 276 0.636
CH2OH Hydroxymethyl radical 9 A 234 448 214 0.522
CH3CO Acetyl radical 4 A' 1420 3041 1621 0.467
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
CCl3 Trichloromethyl radical 2 A1 251 366 115 0.685
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.068
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 103 -161 2.570
C6H8 (Z)-hexa-1,3,5-triene 18 A2 331 248 -83 1.334
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 854 -282 1.330
C4H6 Methylenecyclopropane 17 B1 360 253 -107 1.423
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.301
ClFO3 Perchloryl fluoride 6 E 405 314 -91 1.288
BF3+ boron trifluoride cation 3 E' 1662 2119 458 0.784
O2+ diatomic oxygen cation 1 Σg 1906 1217 -689 1.566
PCl5 Phosphorus pentachloride 2 A1' 370 285 -85 1.300
O3 Ozone 3 B2 1042 2339 1297 0.445
NO Nitric oxide 1 Σ 1904 3905 2001 0.488
N2O3 Dinitrogen trioxide 9 A" 63 150 87 0.421
FO Oxygen monofluoride 1 Σ 1053 2267 1214 0.464
PS phosphorus sulfide 1 Σ 739 1143 404 0.647
MgOH magnesium hydroxide 3 Π 188 65 -123 2.907
C3 carbon trimer 3 Πu 63 308 244 0.206
Li2O dilithium oxide 3 Πu 112 83 -29 1.345
N2O4 Dinitrogen tetroxide 9 B2u 265 177 -88 1.501
NO2 Nitrogen dioxide 3 B2 1618 2040 422 0.793
MgF2 Magnesium fluoride 3 Πu 165 116 -49 1.419
SF5Cl sulfur chloropentafluoride 5 B1 625 437 -188 1.429
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.680
C4 Carbon tetramer 4 Πg 323 523 200 0.617
SF5Cl sulfur chloropentafluoride 11 E 397 236 -161 1.681
C5H5- cylopentadienyl anion 14 E2" 600 104 -496 5.751
C5H5- cylopentadienyl anion 8 E1" 625 416 -209 1.503
PO Phosphorus monoxide 1 Σ 1233 5217 3984 0.236
AlO Aluminum monoxide 1 Σ 979 589 -390 1.662
SCN thiocyanato radical 1 Σ 1942 2459 517 0.790
ClOO chloroperoxy radical 2 A' 414 1024 610 0.404
ClOO chloroperoxy radical 3 A' 201 466 265 0.432
NCO isocyanato radical 1 Σ 1921 2353 432 0.816
H2POH Phosphinous acid 9 A" 375 251 -124 1.496
Mg2 Magnesium diatomic 1 Σg 51 31 -20 1.666
ClONO chlorine nitrite 4 A' 406 319 -87 1.273
CH3BO Borane, methyloxo- 7 E 897 1436 540 0.624
ONONO Nitrosyl nitrite 9 B2 380 240 -140 1.585