National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 MP2/6-31G*
Calculated values were scaled by 0.943.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 211 66 0.688
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.699
CH3OH Methyl alcohol 12 A" 200 336 136 0.595
CH3COCH3 Acetone 12 A2 77 56 -21 1.367
C6H6 Benzene 8 B2g 703 477 -226 1.473
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 315 101 0.679
C2H4+ Ethylene cation 4 Au 84 -65 -150 -1.285
C2H2 Acetylene 4 Πg 612 357 -255 1.713
HCN+ hydrogen cyanide cation 1 Σ 3050 3743 693 0.815
HCN+ hydrogen cyanide cation 2 Σ 1800 2790 990 0.645
CH3CCH propyne 9 E 633 486 -147 1.303
CH3CCH propyne 10 E 328 217 -111 1.511
CHONH2 formamide 12 A" 289 -129 -418 -2.237
CBr2F2 Methane, dibromodifluoro- 3 A1 140 320 180 0.437
C3F8 perfluoropropane 13 A2 276 211 -65 1.309
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.319
CH3COCH2CH3 2-Butanone 33 A" 87 35 -52 2.494
CH3COOCH3 methyl acetate 27 A" 110 68 -42 1.624
CF2CCl2 difluorodichloroethylene 7 B1 1327 543 -784 2.445
CF2CCl2 difluorodichloroethylene 8 B1 989 312 -677 3.168
CF2CCl2 difluorodichloroethylene 11 B2 564 439 -125 1.284
CF2CCl2 difluorodichloroethylene 12 B2 323 181 -142 1.789
C10H8 naphthalene 12 Au 581 442 -139 1.314
C10H8 naphthalene 27 B2g 770 412 -358 1.869
C10H8 naphthalene 28 B2g 461 -161 -622 -2.862
C9H8 Indene 40 A" 690 503 -187 1.371
C9H8 Indene 41 A" 549 430 -118 1.275
C6H5NO2 Nitrobenzene 22 B1 675 470 -205 1.435
C6H5CHCH2 Styrene 38 A" 633 434 -199 1.458
C6H5CN phenyl cyanide 19 B1 688 519 -169 1.325
C6H5CHO benzaldehyde 32 A" 688 478 -210 1.440
C6H4O2 parabenzoquinone 17 B2g 241 170 -71 1.421
C6H4O2 parabenzoquinone 30 B3u 109 85 -23 1.276
CHCCH2CH3 1-Butyne 22 A" 630 493 -137 1.277
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.747
C6H5Cl chlorobenzene 18 B1 685 462 -222 1.480
C4H8O Furan, tetrahydro- 33 B 137 40 -97 3.412
C4H8S Thiophene, tetrahydro- 3 A 2922 1328 -1594 2.201
C4H8S Thiophene, tetrahydro- 4 A 2862 1286 -1576 2.225
C4H8S Thiophene, tetrahydro- 6 A 1441 1026 -415 1.404
C4H8S Thiophene, tetrahydro- 7 A 1321 877 -444 1.506
C4H8S Thiophene, tetrahydro- 8 A 1276 685 -591 1.862
C4H8S Thiophene, tetrahydro- 9 A 1213 286 -927 4.236
C4H8S Thiophene, tetrahydro- 26 B 1196 3015 1819 0.397
C4H8S Thiophene, tetrahydro- 27 B 1125 2954 1829 0.381
C4H8S Thiophene, tetrahydro- 28 B 1061 2934 1873 0.362
C4H8S Thiophene, tetrahydro- 29 B 1037 1468 431 0.706
C4H8S Thiophene, tetrahydro- 32 B 516 877 361 0.588
C5H8 Cyclopentene 18 A' 254 173 -81 1.470
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 326 -883 3.713
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 399 -134 1.335
CH2NN diazomethane 6 B1 406 -104 -510 -3.911
C6F6 hexafluorobenzene 7 B2g 715 195 -520 3.661
C6F6 hexafluorobenzene 8 B2g 243 -222 -465 -1.095
C6F6 hexafluorobenzene 20 E2u 175 128 -47 1.368
NH2CN cyanamide 5 A' 408 655 247 0.623
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.009
C4H2 Diacetylene 7 Πg 482 227 -255 2.124
C4H2 Diacetylene 8 Πu 630 425 -205 1.481
C6H5F Fluorobenzene 18 B1 685 491 -194 1.394
C2H3NO3 Oxamic acid 3 A' 2600 3423 823 0.760
C2H3NO3 Oxamic acid 16 A" 984 759 -225 1.297
C2H3NO3 Oxamic acid 21 A" 162 52 -110 3.097
CH3CCCH3 2-Butyne 16 E" 371 158 -213 2.341
C3H6O Oxetane 18 B1 90 -86 -176 -1.040
C3O2 Carbon suboxide 7 Πu 61 100 39 0.609
HCNO fulminic acid 5 Π 224 -360 -584 -0.622
C6H4F2 1,4-difluorobenzene 16 B2g 692 478 -214 1.446
CD4 methane-d4 1 A1 2109 2933 824 0.719
CD4 methane-d4 2 E 1092 1532 440 0.713
CD4 methane-d4 3 T2 2259 3062 803 0.738
CD3F methylfluoride-d3 1 A1 2110 2937 827 0.718
CD3F methylfluoride-d3 4 E 2258 3032 774 0.745
CD3F methylfluoride-d3 5 E 1072 1477 405 0.726
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 33 B 331 93 -238 3.546
HCCCl Chloroacetylene 5 Π 326 147 -179 2.215
C6H8 1,4-Cyclohexadiene 19 B1u 108 79 -29 1.375
CO+ carbon monoxide cation 1 Σ 2214 2722 508 0.813
CH3D methane-d 2 A1 2200 2933 733 0.750
CH2D2 methane-d2 2 A1 2202 2933 731 0.751
CH2D2 methane-d2 6 B1 2234 3062 828 0.730
CHD3 methane-d3 2 A1 2142 2933 791 0.730
CHD3 methane-d3 4 E 2263 3062 799 0.739
C2F2 difluoroacetylene 4 Πg 270 174 -96 1.555
C6H10 2-Hexyne 24 A' 272 185 -87 1.469
C6H10 2-Hexyne 25 A' 115 84 -31 1.364
C6H10 2-Hexyne 38 A" 392 239 -153 1.638
CDCl3 trichloromethane-d 1 A1 2266 3057 791 0.741
CD3Cl methyl chloride d3 1 A1 2160 2970 810 0.727
CD3Cl methyl chloride d3 4 E 2283 3076 793 0.742
NaOH sodium hydroxide 3 Π 300 120 -180 2.491
FCO+ Carbonyl fluoride cation 3 Π 650 508 -142 1.279
CN Cyano radical 1 Σ 2069 2699 631 0.766
C2H Ethynyl radical 2 Σ 1841 2343 502 0.786
C2H Ethynyl radical 3 Π 372 771 400 0.482
C2H+ Ethynyl cation 3 Π 550 786 237 0.699
CH3OO methylperoxy radical 12 A" 170 129 -41 1.320
CH3 Methyl radical 2 A2" 606 376 -231 1.615
CH2OH Hydroxymethyl radical 8 A 482 742 260 0.650
CH2OH Hydroxymethyl radical 9 A 234 435 201 0.538
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 123 -141 2.144
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 89 -269 4.017
C6H6 2,4-Hexadiyne 14 E' 353 143 -210 2.477
CHCl2 dichloromethyl radical 4 A' 190 302 112 0.629
CH2CHO Vinyloxy radical 10 A" 703 1016 313 0.692
C4H6 Methylenecyclopropane 17 B1 360 264 -96 1.365
C2Cl2 dichloroacetylene 4 Πg 333 -58 -391 -5.753
C2Cl2+ dichloroacetylene cation 5 Πu 233 168 -65 1.387
BF3+ boron trifluoride cation 3 E' 1662 2153 492 0.772
DCl Hydrochloric acid-d 1 Σ 2145 2875 730 0.746
D2 Deuterium diatomic 1 Σg 3116 4275 1160 0.729
O2+ diatomic oxygen cation 1 Σg 1906 1266 -640 1.506
AsH3+ Arsine cation 2 A1 452 666 214 0.679
D2O Deuterium oxide 1 A1 2671 3560 889 0.750
D2O Deuterium oxide 2 A1 1178 1637 459 0.720
D2O Deuterium oxide 3 B2 2788 3693 905 0.755
BrF5 bromine pentafluoride 6 B2 281 214 -67 1.316
ZnCN Zinc monocyanide 3 Π 212 -41 -253 -5.153
PCl5 Phosphorus pentachloride 2 A1' 370 279 -91 1.328
O3 Ozone 3 B2 1042 2244 1202 0.464
NO Nitric oxide 1 Σ 1904 3690 1785 0.516
NO2 Nitrogen dioxide 3 B2 1618 2141 523 0.756
N2O4 Dinitrogen tetroxide 9 B2u 265 181 -84 1.461
N2O3 Dinitrogen trioxide 9 A" 63 165 102 0.382
VO Vanadium monoxide 1 Σ 1011 2092 1081 0.483
Li2O dilithium oxide 3 Πu 112 62 -50 1.811
FO Oxygen monofluoride 1 Σ 1053 1456 403 0.723
C3 carbon trimer 3 Πu 63 166 102 0.383
SiP Silicon monophosphide 1 Σ 616 1260 644 0.489
CaOH Calcium monohydroxide 2 Σ 353 603 250 0.585
CaOH Calcium monohydroxide 3 Π 609 377 -232 1.617
Cu2 Copper dimer 1 Σg 265 383 118 0.691
Fe(CO)5 Iron pentacarbonyl 3 A1' 443 49 -393 8.969
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 30 -383 13.799
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 -84 -467 -4.564
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 56 -562 10.975
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 -32 -461 -13.539
Fe(CO)5 Iron pentacarbonyl 11 E' 645 37 -608 17.433
Fe(CO)5 Iron pentacarbonyl 12 E' 543 13 -529 40.198
Fe(CO)5 Iron pentacarbonyl 13 E' 474 -32 -506 -14.991
Fe(CO)5 Iron pentacarbonyl 14 E' 105 -55 -160 -1.906
Fe(CO)5 Iron pentacarbonyl 16 E" 488 -24 -512 -20.681
Fe(CO)5 Iron pentacarbonyl 17 E" 375 -72 -447 -5.227
D2S Hydrogen sulfide-d2 1 A1 1896 2638 742 0.719
D2S Hydrogen sulfide-d2 3 B2 1999 2664 665 0.750
ND3 Ammonia-d3 1 A1 2420 3303 883 0.733
ND3 Ammonia-d3 2 A1 748 1096 348 0.682
ND3 Ammonia-d3 3 E 2564 3450 886 0.743
ND3 Ammonia-d3 4 E 1191 1655 464 0.720
DO Hydroxyl-d 1 Σ 2720 3526 806 0.772
DOCl Hypochlorous acid-d 1 A' 2666 3499 833 0.762
NH2+ Amino cation 2 A1 1350 749 -601 1.802
DS Mercapto-d 1 Σ 1886 2619 733 0.720
SF5Cl sulfur chloropentafluoride 5 B1 625 444 -181 1.407
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.670
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.664
ZnH2 Zinc hydride 3 Πu 633 494 -139 1.281
DF Hydrofluoric acid-d 1 Σ 2998 3809 811 0.787
PO Phosphorus monoxide 1 Σ 1233 3869 2635 0.319
AlO Aluminum monoxide 1 Σ 979 724 -255 1.352
C2H4O4 Formic acid dimer 13 Au 1050 67 -983 15.787
SCN thiocyanato radical 1 Σ 1942 2414 472 0.804
ClOO chloroperoxy radical 2 A' 414 1030 616 0.402
ClOO chloroperoxy radical 3 A' 201 468 267 0.430
NCO isocyanato radical 1 Σ 1921 2366 445 0.812
H2POH Phosphinous acid 9 A" 375 258 -117 1.455
AsN Arsenic mononitride 1 Σ 1069 823 -245 1.298
Mg2 Magnesium diatomic 1 Σg 51 21 -30 2.423
ZnCH3 Zinc monomethyl 6 E 315 605 290 0.520
CH3BO Borane, methyloxo- 7 E 897 1442 545 0.622
ONONO Nitrosyl nitrite 9 B2 380 263 -117 1.442