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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 MP2=FULL/TZVP
Calculated values were scaled by 0.9527.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2Cl6 hexachloroethane 4 A1u 61 89 28 0.688
C6H6 Benzene 7 B2g 995 762 -233 1.306
C6H6 Benzene 8 B2g 703 -2043 -2746 -0.344
C6H6 Benzene 19 E2u 975 539 -436 1.808
C6H6 Benzene 20 E2u 410 -338 -748 -1.215
C2H4 Ethylene 7 B2g 940 734 -206 1.280
C2H2 Acetylene 4 Πg 612 330 -282 1.852
HCN+ hydrogen cyanide cation 1 Σ 3050 3666 616 0.832
HCN+ hydrogen cyanide cation 2 Σ 1800 2770 970 0.650
CH3CCH propyne 10 E 328 150 -178 2.183
CHONH2 formamide 12 torsion A" 289 -293 -582 -0.984
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 127 -48 1.376
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.308
C13H10 Fluorene 24 A2 977 699 -278 1.397
C13H10 Fluorene 25 A2 944 643 -301 1.468
C13H10 Fluorene 26 A2 868 627 -241 1.384
C13H10 Fluorene 27 A2 782 536 -246 1.460
C13H10 Fluorene 29 A2 566 100 -466 5.645
C13H10 Fluorene 30 A2 430 -406 -836 -1.060
C13H10 Fluorene 31 A2 270 -651 -921 -0.415
C13H10 Fluorene 32 A2 129 -1407 -1536 -0.092
C10H8 naphthalene 10 Au 970 687 -283 1.413
C10H8 naphthalene 11 Au 841 564 -277 1.492
C10H8 naphthalene 12 Au 581 115 -466 5.054
C10H8 naphthalene 13 Au 195 -1551 -1746 -0.126
C10H8 naphthalene 14 B1g 943 641 -302 1.470
C10H8 naphthalene 15 B1g 717 534 -183 1.342
C10H8 naphthalene 16 B1g 386 -274 -660 -1.407
C10H8 naphthalene 25 B2g 980 707 -273 1.385
C10H8 naphthalene 26 B2g 876 569 -307 1.539
C10H8 naphthalene 27 B2g 770 -659 -1429 -1.168
C10H8 naphthalene 28 B2g 461 -2485 -2946 -0.186
C10H8 naphthalene 45 B3u 958 669 -289 1.431
C10H8 naphthalene 46 B3u 782 547 -235 1.431
C10H8 naphthalene 47 B3u 476 108 -368 4.414
C10H8 naphthalene 48 B3u 176 -609 -785 -0.289
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.511
CH3CH2CH2CH3 Butane 8 Ag 1151 824 -327 1.396
CH3CH2CH2CH3 Butane 30 Bu 1461 2933 1472 0.498
CH3CH2CH2CH3 Butane 36 Bu 271 3019 2748 0.090
C3H6O 2-Propen-1-ol 24 A 188 117 -71 1.607
C4H2O3 Maleic Anhydride 11 A2 275 44 -231 6.225
C4H5N Pyrrole 10 A2 864 655 -209 1.320
C4H5N Pyrrole 11 A2 692 515 -177 1.343
C4H5N Pyrrole 12 A2 614 -407 -1021 -1.508
C4H5N Pyrrole 16 B1 475 129 -346 3.688
CHSNH2 thioformamide 12 A" 393 -165 -558 -2.379
C3F6 hexafluoropropene 21 A" 60 34 -26 1.771
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 20 A" 926 711 -215 1.302
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 68 -76 2.111
C4H2 Diacetylene 7 Πg 482 315 -167 1.528
C4H2 Diacetylene 9 Πu 231 181 -50 1.276
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.381
C3H6O Oxetane 18 B1 90 -79 -169 -1.134
C3O2 Carbon suboxide 7 Πu 61 -124 -185 -0.491
C6H4F2 1,4-difluorobenzene 7 Au 945 656 -289 1.439
C6H4F2 1,4-difluorobenzene 8 Au 420 199 -221 2.106
C6H4F2 1,4-difluorobenzene 15 B2g 928 714 -214 1.300
C6H4F2 1,4-difluorobenzene 16 B2g 692 362 -330 1.912
C6H4F2 1,4-difluorobenzene 18 B2g 374 -1119 -1493 -0.334
C6H4Cl2 1,3-dichlorobenzene 12 A2 892 681 -211 1.311
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 301 -231 1.770
C6H4Cl2 1,3-dichlorobenzene 14 A2 212 127 -85 1.672
C6H4Cl2 1,3-dichlorobenzene 15 B1 964 727 -237 1.325
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 183 -489 3.675
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 108 -325 4.008
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -1490 -1665 -0.117
HCCCl Chloroacetylene 5 Π 326 204 -122 1.596
P(CH3)3 trimethylphosphine 22 E 259 177 -82 1.466
CO+ carbon monoxide cation 1 Σ 2184 2761 577 0.791
CH3PHCH3 dimethylphosphine 24 A" 184 134 -50 1.375
H2CS- thioformaldehyde anion 4 B1 450 129 -321 3.488
CH2CHSH Ethenethiol 13 A" 972 714 -258 1.361
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 184 -153 1.831
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 83 -93 2.123
C4H4 cyclobutadiene 11 B2g 531 378 -153 1.404
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.669
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 269 -187 1.698
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 80 -91 2.133
C6H6 Benzvalene 10 A1 996 743 -253 1.340
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 658 -2421 4.681
HCNO fulminic acid 5 torsion Π 224 -321 -545 -0.698
CH2CO Ketene 6 B1 528 419 -109 1.261
C3H4N2 1H-Imidazole 21 A" 539 258 -281 2.089
C4H4Se selenophene 9 A2 915 674 -241 1.358
C4H4Se selenophene 11 A2 535 221 -314 2.424
C8H8 cubane 16 T2g 665 466 -199 1.427
C4H4O Furan 9 A2 838 651 -187 1.287
C4H4O Furan 11 A2 603 -451 -1054 -1.337
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 634 -317 1.500
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 42 -363 9.538
C6H4Cl2 1,4-dichlorobenzene 15 B2g 934 735 -199 1.271
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 255 -432 2.692
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1516 -1814 -0.197
C6H4Cl2 1,4-dichlorobenzene 28 B3u 819 638 -181 1.284
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 246 -239 1.971
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 75 -47 1.618
C6H5CHO benzaldehyde 27 A" 996 754 -242 1.321
C6H5CHO benzaldehyde 28 A" 978 701 -277 1.394
C6H5CHO benzaldehyde 29 A" 918 661 -257 1.388
C6H5CHO benzaldehyde 30 A" 852 597 -255 1.426
C6H5CHO benzaldehyde 31 A" 740 584 -156 1.267
C6H5CHO benzaldehyde 32 A" 688 179 -509 3.846
C6H5CHO benzaldehyde 33 A" 450 81 -369 5.540
C6H5CHO benzaldehyde 34 A" 400 -246 -646 -1.625
C6H5CHO benzaldehyde 35 A" 217 -343 -560 -0.632
C6H5CHO benzaldehyde 36 torsion A" 111 -1788 -1899 -0.062
C6H4Cl2 1,2-dichlorobenzene 12 A2 975 710 -265 1.372
C6H4Cl2 1,2-dichlorobenzene 13 A2 850 646 -204 1.316
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 156 -539 4.446
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 -140 -644 -3.600
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -1661 -1813 -0.092
C6H4Cl2 1,2-dichlorobenzene 17 B1 940 659 -281 1.426
C6H4Cl2 1,2-dichlorobenzene 19 B1 435 228 -207 1.911
C6H4Cl2 1,2-dichlorobenzene 20 B1 239 -91 -330 -2.634
C9H8 Indene 35 A" 926 716 -211 1.294
C9H8 Indene 36 A" 917 645 -272 1.422
C9H8 Indene 37 A" 854 629 -225 1.357
C9H8 Indene 38 A" 766 574 -192 1.334
C9H8 Indene 39 A" 718 563 -155 1.274
C9H8 Indene 40 A" 690 280 -410 2.462
C9H8 Indene 41 A" 549 168 -381 3.267
C9H8 Indene 42 A" 415 131 -283 3.162
C9H8 Indene 43 A" 388 -274 -661 -1.417
C9H8 Indene 44 A" 206 -353 -559 -0.585
C9H8 Indene 45 A" 189 -1458 -1647 -0.129
CH3OH Methyl alcohol 12 torsion A" 200 316 116 0.634
CH2NH+ Methanimine cation 4 A' 1370 1811 441 0.757
CN Cyano radical 1 Σ 2042 2742 700 0.745
C2H Ethynyl radical 2 Σ 1841 2379 539 0.774
C2H Ethynyl radical 3 torsion Π 372 763 392 0.487
CH3 Methyl radical 2 torsion A2" 606 442 -165 1.372
CNN Diazocarbene 3 Π 396 310 -86 1.279
CH2OH Hydroxymethyl radical 9 torsion A 234 433 199 0.540
HCCN cyanomethylene 5 Π 129 -585 -714 -0.220
C6H6 Trimethylenecycopropane 9 A2" 885 643 -242 1.377
C6H6 Trimethylenecycopropane 10 A2" 212 85 -127 2.508
C6H6 Trimethylenecycopropane 20 E" 340 -125 -465 -2.712
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.634
CH2Cl chloromethyl radical 4 B1 402 -202 -604 -1.995
HNC+ hydrogen isocyanide cation 2 Σ 2195 2682 486 0.819
BF3+ boron trifluoride cation 5 B2 1791 3236 1446 0.553
O2+ diatomic oxygen cation 1 Σg 1873 1350 -523 1.387
HN3+ Hydrazoic acid cation 2 A' 1850 3210 1360 0.576
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.292
FOOF Perfluoroperoxide 3 A 360 243 -117 1.483
FOOF Perfluoroperoxide 4 torsion A 202 130 -72 1.555
CaBr2 Calcium dibromide 3 Πu 72 46 -26 1.551
HOCl+ hypochlorous acid cation 3 A' 830 1221 391 0.680
O3 Ozone 3 B2 1042 2215 1173 0.470
NO Nitric oxide 1 Σ 1876 3382 1507 0.555
NO2 Nitrogen dioxide 3 B2 1618 2245 627 0.721
BCl3+ Boron Trichloride cation 3 E' 1104 1507 403 0.732
C3O Tricarbon monoxide 5 Π 109 -30 -139 -3.599
AsSe Arsenic monoselenide 1 Σ 280 403 123 0.694
GaO Gallium monoxide 1 Σ 755 592 -163 1.275
NaO2 Sodium superoxide 3 B2 333 1213 880 0.274
VO Vanadium monoxide 1 Σ 1002 2128 1126 0.471
Li2O dilithium oxide 3 Πu 112 49 -63 2.275
SiC2 Silicon dicarbide 3 B2 196 -31 -228 -6.292
C3 carbon trimer 3 Πu 63 -101 -164 -0.631
LiO2 Lithium dioxide 3 B2 509 1330 821 0.383
SiP Silicon monophosphide 1 Σ 611 935 324 0.653
C4 Carbon tetramer 4 Πg 323 223 -100 1.447
SiH2D2 silane-d2 6 B1 2183 1590 -593 1.373
SiH2D2 silane-d2 8 B2 1601 2200 599 0.728
CrH Chromium hydride 1 Σ 1534 2029 495 0.756
PO Phosphorus monoxide 1 Σ 1220 4048 2828 0.301
BH2NH2 Boranamine 8 B1 670 512 -158 1.309
GeF Germanium monofluoride 1 Σ 809 623 -186 1.298
C5H6N+ Pyridinium 19 B1 667 354 -312 1.883
B4H10 Tetraborane(10) 11 A1 785 569 -216 1.379
B4H10 Tetraborane(10) 12 A1 559 228 -331 2.447
B4H10 Tetraborane(10) 19 A2 662 408 -254 1.625
B4H10 Tetraborane(10) 36 B2 236 356 120 0.663
B5H9 pentaborane9 13 B1 240 598 358 0.402
B5H9 pentaborane9 16 B2 1036 784 -252 1.322
B5H9 pentaborane9 18 B2 600 472 -128 1.271
B5H9 pentaborane9 22 E 1409 1060 -349 1.329
CaS Calcium sulfide 1 Σ 459 360 -99 1.276
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.646
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.717
NCO isocyanato radical 1 Σ 1921 2368 447 0.811
H2OH2O water dimer 8 A' 103 160 57 0.642
H2POH Phosphinous acid 9 A" 375 259 -116 1.446
AsN Arsenic mononitride 1 Σ 1058 825 -233 1.282
Mg2 Magnesium diatomic 1 Σg 48 8 -40 5.977
ClOF3 Chlorine trifluoride oxide 5 A' 319 245 -74 1.301
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.359
BrONO2 Bromine nitrate 5 A' 564 445 -119 1.266
H2CNCN cyanamide, methylene 3 A' 2208 2990 782 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2089 468 0.776
SNO Nitrogen oxide sulfide 3 A' 792 516 -276 1.535
ONNO NO dimer 3 A1 135 275 141 0.488
ONNO NO dimer 4 torsion A2 117 252 135 0.465
AlNC Aluminum isocyanide 3 Π 100 76 -24 1.309
ClONO chlorine nitrite 4 A' 406 275 -131 1.478
ONONO Nitrosyl nitrite 9 B2 380 76 -304 5.033