return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 MP4/TZVP
Calculated values were scaled by 0.9629.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 319 119 0.628
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.261
C2H4 Ethylene 7 B2g 940 718 -222 1.309
C2H2 Acetylene 4 Πg 612 -48 -660 -12.619
HCN+ hydrogen cyanide cation 1 Σ 3050 3534 484 0.863
HCN+ hydrogen cyanide cation 2 Σ 1800 2733 933 0.659
CH3CCH propyne 9 E 633 471 -162 1.343
CH3CCH propyne 10 E 328 -133 -461 -2.460
CHONH2 formamide 12 torsion A" 289 -344 -632 -0.840
C2Br4 tetrabromoethene 4 Au 66 51 -15 1.283
C10H8 naphthalene 10 Au 970 661 -309 1.468
C10H8 naphthalene 11 Au 841 560 -281 1.502
C10H8 naphthalene 12 Au 581 -203 -784 -2.865
C10H8 naphthalene 13 Au 195 -1434 -1629 -0.136
C10H8 naphthalene 14 B1g 943 638 -305 1.478
C10H8 naphthalene 15 B1g 717 535 -182 1.341
C10H8 naphthalene 16 B1g 386 -335 -721 -1.152
C10H8 naphthalene 25 B2g 980 682 -298 1.436
C10H8 naphthalene 26 B2g 876 547 -329 1.602
C10H8 naphthalene 27 B2g 770 -673 -1443 -1.144
C10H8 naphthalene 28 B2g 461 -2295 -2756 -0.201
C10H8 naphthalene 45 B3u 958 656 -302 1.461
C10H8 naphthalene 46 B3u 782 533 -249 1.469
C10H8 naphthalene 47 B3u 476 -204 -680 -2.331
C10H8 naphthalene 48 B3u 176 -616 -792 -0.286
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 622 -329 1.530
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 -146 -551 -2.775
C6H4Cl2 1,4-dichlorobenzene 15 B2g 934 718 -216 1.301
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 211 -476 3.256
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1443 -1741 -0.207
C6H4Cl2 1,4-dichlorobenzene 28 B3u 819 628 -191 1.304
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 213 -272 2.281
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.517
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 3008 2737 0.090
CHCCH2CH3 1-Butyne 24 torsion A" 213 160 -53 1.331
C4H5N Pyrrole 10 A2 864 644 -221 1.343
C4H5N Pyrrole 11 A2 692 507 -185 1.365
C4H5N Pyrrole 12 A2 614 -402 -1016 -1.527
C4H5N Pyrrole 13 B1 827 662 -165 1.249
C4H5N Pyrrole 16 B1 475 -127 -602 -3.727
CHSNH2 thioformamide 12 A" 393 -251 -644 -1.563
C4H4Se selenophene 9 A2 915 652 -263 1.403
C4H4Se selenophene 10 A2 695 551 -144 1.261
C4H4Se selenophene 11 A2 535 184 -351 2.910
C3H4N2 1H-Imidazole 21 A" 539 173 -366 3.119
CH2N4 1H-Tetrazole 15 A" 578 418 -160 1.383
CH3CHFCH3 2-Fluoropropane 27 A" 243 194 -49 1.252
C4H2 Diacetylene 7 Πg 482 154 -328 3.121
C4H2 Diacetylene 8 Πu 630 502 -128 1.256
C4H2 Diacetylene 9 Πu 231 151 -80 1.527
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 997 -394 1.395
F2CCCF2 tetrafluoroallene 5 B2 2052 696 -1356 2.948
F2CCCF2 tetrafluoroallene 6 B2 1030 559 -471 1.843
F2CCCF2 tetrafluoroallene 7 B2 581 376 -205 1.543
F2CCCF2 tetrafluoroallene 11 E 90 68 -22 1.324
CH2CO Ketene 6 B1 528 395 -133 1.337
C3H6O Oxetane 18 B1 90 -84 -173 -1.075
C3O2 Carbon suboxide 6 Πu 550 417 -133 1.318
C3O2 Carbon suboxide 7 Πu 61 -160 -221 -0.381
HCNO fulminic acid 5 torsion Π 224 -418 -642 -0.536
CH3OC2H5 Ethane, methoxy- 30 A" 115 87 -28 1.314
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 644 -2435 4.784
HCCBr bromoacetylene 4 Π 618 484 -134 1.276
HCCBr bromoacetylene 5 Π 295 168 -127 1.755
HCCCl Chloroacetylene 4 Π 604 461 -143 1.310
HCCCl Chloroacetylene 5 Π 326 62 -264 5.289
P(CH3)3 trimethylphosphine 22 E 259 171 -88 1.516
CO+ carbon monoxide cation 1 Σ 2184 2661 477 0.821
C6H6 Benzvalene 10 A1 996 742 -254 1.342
CH3PHCH3 dimethylphosphine 24 A" 184 121 -63 1.517
H2CS- thioformaldehyde anion 4 B1 450 60 -390 7.540
CH2CHSH Ethenethiol 13 A" 972 701 -271 1.387
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 165 -172 2.048
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 51 -125 3.434
C4H4 cyclobutadiene 11 B2g 531 357 -174 1.489
BeO beryllium oxide 1 Σ 1435 763 -672 1.881
SiF2+ Silicon difluoride cation 2 A1 350 266 -84 1.314
FCO+ Carbonyl fluoride cation 3 Π 650 519 -131 1.252
C3H5 Allyl radical 11 B1 802 627 -174 1.278
CH2NH+ Methanimine cation 4 A' 1370 1797 427 0.762
CN Cyano radical 1 Σ 2042 2605 563 0.784
C2H- Ethynyl anion 3 Π 505 317 -188 1.591
C2H Ethynyl radical 2 Σ 1841 2322 481 0.793
C2H Ethynyl radical 3 torsion Π 372 694 323 0.535
CH3 Methyl radical 2 torsion A2" 606 442 -164 1.371
CH2OH Hydroxymethyl radical 8 torsion A 482 695 213 0.693
CH2OH Hydroxymethyl radical 9 torsion A 234 437 203 0.536
HCCN cyanomethylene 5 Π 129 -549 -677 -0.235
C6H6 Trimethylenecycopropane 9 A2" 885 628 -257 1.409
C6H6 Trimethylenecycopropane 10 A2" 212 62 -150 3.408
C6H6 Trimethylenecycopropane 20 E" 340 -139 -479 -2.438
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
CH3CSCH3 Thioacetone 17 B1 153 120 -33 1.272
CH2Cl chloromethyl radical 4 B1 402 -200 -602 -2.013
SeO2 Selenium dioxide 1 A1 922 732 -190 1.260
SeO2 Selenium dioxide 2 A1 373 293 -80 1.271
SO2 Sulfur dioxide 1 A1 1151 912 -239 1.262
BF3+ boron trifluoride cation 5 B2 1791 2510 720 0.713
O2+ diatomic oxygen cation 1 Σg 1873 1456 -417 1.287
HN3+ Hydrazoic acid cation 2 A' 1850 3021 1171 0.612
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.301
CaBr2 Calcium dibromide 3 Πu 72 48 -24 1.515
ClF3 Chlorine trifluoride 3 A1 328 262 -66 1.251
HOCl+ hypochlorous acid cation 3 A' 830 1272 442 0.652
O3 Ozone 3 B2 1042 1538 496 0.678
OClO- Chlorine dioxide anion 2 A1 418 330 -88 1.266
NO Nitric oxide 1 Σ 1876 3456 1580 0.543
NO+ nitric oxide cation 1 Σ 2344 1875 -469 1.250
NO2+ Nitrogen dioxide cation 1 Σg 1397 967 -430 1.445
NO2+ Nitrogen dioxide cation 3 Πu 639 506 -133 1.263
C3O Tricarbon monoxide 5 Π 109 -85 -194 -1.282
VO Vanadium monoxide 1 Σ 1002 2402 1401 0.417
Li2O dilithium oxide 3 Πu 112 -25 -137 -4.398
C3 carbon trimer 3 Πu 63 -113 -177 -0.560
TiO Titanium monoxide 1 Σ 1000 1497 497 0.668
C4 Carbon tetramer 4 Πg 323 -78 -401 -4.138
C4 Carbon tetramer 5 Πu 160 122 -38 1.307
KrF2 Krypton difluoride 1 Σg 449 306 -143 1.467
SiH2D2 silane-d2 6 B1 2183 1592 -591 1.371
SiH2D2 silane-d2 8 B2 1601 2202 601 0.727
BH2NH2 Boranamine 8 B1 670 503 -167 1.331
HBNH Boranimine 5 Π 461 333 -128 1.385
C5H6N+ Pyridinium 19 B1 667 343 -323 1.941
B4H10 Tetraborane(10) 11 A1 785 552 -233 1.422
B4H10 Tetraborane(10) 12 A1 559 226 -333 2.469
B4H10 Tetraborane(10) 19 A2 662 402 -260 1.646
B4H10 Tetraborane(10) 36 B2 236 347 111 0.680
FSN Thiazyl fluoride 3 A' 366 289 -77 1.265
B5H9 pentaborane9 13 B1 240 596 356 0.402
B5H9 pentaborane9 16 B2 1036 781 -255 1.327
B5H9 pentaborane9 18 B2 600 464 -136 1.293
B5H9 pentaborane9 22 E 1409 1071 -338 1.316
CaS Calcium sulfide 1 Σ 459 353 -106 1.300
GeO Germanium monoxide 1 Σ 977 638 -339 1.532
OPCl Phosphorus oxychloride 2 A' 308 462 154 0.667
OPCl Phosphorus oxychloride 3 A' 492 277 -215 1.776
H2OH2O water dimer 8 A' 103 160 57 0.644
F3- trifluoride anion 1 Σg 461 317 -144 1.453
F3- trifluoride anion 2 Σu 550 -1211 -1761 -0.454
H2POH Phosphinous acid 9 A" 375 259 -116 1.447
AsN Arsenic mononitride 1 Σ 1058 656 -402 1.612
Mg2 Magnesium diatomic 1 Σg 48 11 -37 4.271
ClOF3 Chlorine trifluoride oxide 2 A' 694 500 -194 1.388
ClOF3 Chlorine trifluoride oxide 3 A' 489 384 -105 1.272
ClOF3 Chlorine trifluoride oxide 4 A' 482 354 -128 1.362
ClOF3 Chlorine trifluoride oxide 5 A' 319 217 -102 1.467
ClOF3 Chlorine trifluoride oxide 6 A' 224 160 -64 1.397
ClOF3 Chlorine trifluoride oxide 8 A" 499 396 -103 1.259
ClOF3 Chlorine trifluoride oxide 9 A" 412 288 -124 1.428
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.376
BrONO2 Bromine nitrate 5 A' 564 412 -152 1.368
H2CNCN cyanamide, methylene 3 A' 2208 2985 777 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2064 443 0.785
SNO Nitrogen oxide sulfide 3 A' 792 504 -289 1.573
ClONO chlorine nitrite 4 A' 406 307 -99 1.321
ClONO chlorine nitrite 5 A' 270 211 -59 1.279
ONONO Nitrosyl nitrite 3 A1 395 304 -91 1.299
ONONO Nitrosyl nitrite 9 B2 380 133 -247 2.864