return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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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 PM3
Calculated values were scaled by 0.974.

Species Name mode Symmetry Experiment Theory difference ratio
C2Cl6 hexachloroethane 4 A1u 61 24 -37 2.572
C2Cl6 hexachloroethane 9 Eg 223 177 -46 1.261
C2H6 Ethane 4 A1u 289 218 -71 1.326
CH3SH Methanethiol 3 A' 2597 1674 -923 1.551
CH3SH+ Methanethiol cation 12 A" 178 -81 -259 -2.186
C3H8 Propane 14 A2 216 159 -57 1.363
C3H8 Propane 20 B1 268 196 -72 1.370
CHONH2 formamide 12 A" 289 -553 -842 -0.522
CH2NOH formaldoxime 12 A" 400 320 -80 1.250
CH3CH(CH3)CH3 Isobutane 12 A2 198 152 -46 1.302
CH3CH(CH3)CH3 Isobutane 24 E 280 186 -94 1.505
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 166 -87 1.525
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 151 -125 1.833
CF2CCl2 difluorodichloroethylene 6 A2 167 133 -34 1.257
CHCCH2CH3 1-Butyne 24 A" 213 156 -57 1.366
C3H6O 2-Propen-1-ol 23 A 277 149 -128 1.855
C3H6O 2-Propen-1-ol 24 A 188 10 -178 19.296
CO2 Carbon dioxide 3 Πu 667 494 -173 1.351
C3H4N2 1H-Imidazole 21 A" 539 381 -158 1.413
CH2N4 1H-Tetrazole 15 A" 578 456 -122 1.269
C2H2N4 sym-tetrazine 13 B2u 883 658 -225 1.341
C2H2N4 sym-tetrazine 15 B3g 1290 1021 -269 1.263
N2H4 Hydrazine 7 A 377 231 -146 1.631
CFBr3 fluorotribromomethane 1 A1 1069 1543 474 0.693
CFBr3 fluorotribromomethane 3 A1 218 168 -50 1.297
CFBr3 fluorotribromomethane 6 E 150 112 -38 1.339
C6F6 hexafluorobenzene 8 B2g 205 155 -50 1.319
C6F6 hexafluorobenzene 20 E2u 137 108 -29 1.263
F2CCCF2 tetrafluoroallene 11 E 90 135 45 0.668
HSCN thiocyanic acid 2 A' 2182 1600 -583 1.364
Cl2CS Thiophosgene 1 A1 1137 914 -223 1.244
Cl2CS Thiophosgene 5 B2 816 582 -234 1.403
C3H6O Oxetane 10 A2 1283 1035 -248 1.239
C3H6O Oxetane 11 A2 1185 931 -254 1.272
C3H6O Oxetane 18 B1 90 231 141 0.389
C3H6O Oxetane 23 B2 1228 987 -241 1.244
CSe2 Carbon diselenide 2 Σu 1302 1000 -302 1.302
HCNO fulminic acid 5 Π 224 488 263 0.460
CH3OC2H5 Ethane, methoxy- 28 A" 278 187 -91 1.485
CH3OC2H5 Ethane, methoxy- 29 A" 248 147 -101 1.684
CH3OC2H5 Ethane, methoxy- 30 A" 115 73 -42 1.580
Zn(CH3)2 dimethyl zinc 11 E' 134 96 -38 1.395
CH2ClCHCHCH3 2-Butene, 1-chloro- 29 A 151 110 -41 1.375
CH2ClCHCHCH3 2-Butene, 1-chloro- 30 A 82 43 -39 1.914
CBr3Cl tribromochloromethane 3 A1 210 152 -58 1.382
CBr3Cl tribromochloromethane 5 E 211 160 -51 1.318
CBr3Cl tribromochloromethane 6 E 141 109 -32 1.293
CBr2Cl2 dibromodichloromethane 5 A2 175 120 -55 1.463
CBr2Cl2 dibromodichloromethane 7 B1 229 185 -44 1.240
CBr2Cl2 dibromodichloromethane 9 B2 262 179 -83 1.460
CH3PHCH3 dimethylphosphine 4 A' 2288 1587 -701 1.441
CH3PHCH3 dimethylphosphine 13 A' 191 96 -95 1.995
CH3PHCH3 dimethylphosphine 24 A" 184 103 -81 1.788
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 74 -64 1.854
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 85 -43 1.503
C5H8O Methyl cyclopropyl ketone 36 A" 61 12 -49 4.991
C4H4 cyclobutadiene 11 B2g 531 768 237 0.692
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.278
CFCl chlorofluoromethylene 2 A' 753 611 -142 1.233
FCO Carbonyl fluoride 3 A' 628 498 -129 1.260
FCO+ Carbonyl fluoride cation 3 Π 650 503 -147 1.292
C2H- Ethynyl anion 3 Π 505 755 250 0.669
C2H Ethynyl radical 3 Π 372 672 300 0.553
C2H+ Ethynyl cation 3 Π 550 797 248 0.689
CH3OO methylperoxy radical 12 A" 170 67 -103 2.524
CF3+ Trifluoromethyl cation 2 A2" 809 649 -160 1.247
CH2 Methylene 2 A1 963 697 -267 1.383
CH2+ methylene cation 2 A1 968 773 -196 1.253
HOCO Hydrocarboxyl radical 5 A' 620 483 -137 1.284
HOCO Hydrocarboxyl radical 6 A" 508 406 -102 1.251
CH2OH Hydroxymethyl radical 9 A 234 169 -65 1.382
HCO Formyl radical 1 A' 2434 2847 412 0.855
HCCN cyanomethylene 5 Π 129 -270 -399 -0.477
C2H3 vinyl 7 A' 674 462 -212 1.457
CH3SO2NH2 methanesulfonamide 12 A' 533 403 -130 1.322
CH3SO2NH2 methanesulfonamide 13 A' 493 386 -107 1.277
CH3SO2NH2 methanesulfonamide 14 A' 318 255 -63 1.247
CH3SO2NH2 methanesulfonamide 18 A" 1315 997 -318 1.319
CH3SO2NH2 methanesulfonamide 19 A" 1166 917 -249 1.271
CH3SO2NH2 methanesulfonamide 20 A" 960 771 -189 1.245
CH3SO2NH2 methanesulfonamide 21 A" 429 345 -84 1.243
CHCl2 dichloromethyl radical 4 A' 190 309 119 0.615
SiH2Cl2 dichlorosilane 3 A1 527 357 -170 1.476
SiH2Cl2 dichlorosilane 4 A1 188 141 -47 1.334
SiH2Cl2 dichlorosilane 6 B1 2237 1815 -422 1.232
SiH2Cl2 dichlorosilane 7 B1 602 475 -127 1.267
SiH2Cl2 dichlorosilane 9 B2 590 370 -220 1.593
SeS- selenium monosulfide anion 1 Σ 469 226 -243 2.073
NH3 Ammonia 2 A1 950 1362 412 0.698
NaF sodium fluoride 1 Σ 536 950 414 0.564
KH Potassium hydride 1 Σ 984 2266 1282 0.434
MgH2 magnesium dihydride 2 Σu 1572 2053 482 0.766
MgH2 magnesium dihydride 3 Πu 440 313 -127 1.405
H2O2 Hydrogen peroxide 4 A 371 255 -116 1.454
O2 Oxygen diatomic 1 Σg 1580 2047 467 0.772
O2 Oxygen diatomic 1 Σg 1484 2041 558 0.727
O2+ diatomic oxygen cation 1 Σg 1906 2336 430 0.816
GeH4 Germane 2 E 931 726 -205 1.283
GeH4 Germane 4 T2 819 662 -157 1.238
H2S Hydrogen sulfide 1 A1 2615 1770 -845 1.477
H2S Hydrogen sulfide 3 B2 2626 1765 -861 1.488
H2S+ Hydrogen sulfide cation 1 A1 2496 1694 -802 1.473
H2Se Hydrogen selenide 1 A1 2345 1563 -782 1.500
H2Se Hydrogen selenide 3 B2 2358 1569 -789 1.503
MgF2 Magnesium fluoride 1 Σg 540 913 373 0.591
MgF2 Magnesium fluoride 2 Σu 825 1436 611 0.575
MgF2 Magnesium fluoride 3 Πu 165 -162 -327 -1.020
F2SO Thionyl Fluoride 1 A' 1335 771 -564 1.732
F2SO Thionyl Fluoride 3 A' 530 361 -170 1.470
F2SO Thionyl Fluoride 4 A' 378 246 -131 1.533
F2SO Thionyl Fluoride 6 A" 393 287 -105 1.367
GaF3 Gallium trifluoride 2 A2" 202 83 -119 2.448
GaF3 Gallium trifluoride 3 E' 745 1130 385 0.660
GaF3 Gallium trifluoride 4 E' 192 102 -90 1.878
SeF6 Selenium hexafluoride 1 A1g 707 450 -257 1.572
SeF6 Selenium hexafluoride 2 Eg 659 429 -230 1.537
SeF6 Selenium hexafluoride 3 T1u 780 537 -243 1.454
SeF6 Selenium hexafluoride 4 T1u 437 229 -208 1.911
SeF6 Selenium hexafluoride 5 T2g 405 215 -190 1.881
SeF6 Selenium hexafluoride 6 T2u 264 87 -177 3.039
AlF3 Aluminum trifluoride 2 A2" 297 165 -132 1.804
AlF3 Aluminum trifluoride 4 E' 263 205 -58 1.284
AlH3 aluminum trihydride 2 A2" 698 471 -227 1.481
AlH3 aluminum trihydride 4 E' 783 614 -169 1.276
LiF lithium fluoride 1 Σ 911 163 -747 5.571
SiBr4 Silicon tetrabromide 2 E 90 57 -33 1.578
SiBr4 Silicon tetrabromide 4 T2 137 82 -55 1.674
ClF3 Chlorine trifluoride 3 A1 328 126 -202 2.596
ClF3 Chlorine trifluoride 6 B2 442 126 -316 3.510
PH3 Phosphine 1 A1 2323 1507 -816 1.542
PH3 Phosphine 3 E 2328 1564 -764 1.488
N2O Nitrous oxide 3 Π 596 477 -119 1.250
O3 Ozone 1 A1 1110 1550 440 0.716
O3 Ozone 3 B2 1042 1558 516 0.669
BN boron nitride 1 Σ 1520 1977 457 0.769
NO2 Nitrogen dioxide 2 A1 750 1582 832 0.474
BBr3 Boron tribromide 1 A1' 279 221 -58 1.262
BBr3 Boron tribromide 2 A2" 377 258 -119 1.461
BBr3 Boron tribromide 4 E' 151 -26 -176 -5.896
SCl2 Sulfur dichloride 2 A1 208 165 -43 1.264
SF5 Sulfur pentafluoride 1 A1 892 668 -224 1.335
SF5 Sulfur pentafluoride 3 A1 554 282 -271 1.962
SF5 Sulfur pentafluoride 8 E 525 313 -212 1.679
SF5 Sulfur pentafluoride 9 E 387 193 -194 2.002
C3O Tricarbon monoxide 5 Π 109 261 152 0.417
Al2H6 dialane 9 B1u 630 340 -290 1.853
Al2H6 dialane 13 B2u 835 1522 687 0.548
Al2H6 dialane 16 B3u 1917 4027 2111 0.476
Al2H6 dialane 18 B3u 705 1061 356 0.665
GeS Germanium monosulfide 1 Σ 579 444 -135 1.305
GaP Gallium monophosphide 1 Σ 284 432 148 0.657
C3 carbon trimer 3 Πu 63 400 336 0.159
C5H5- cylopentadienyl anion 2 A1' 983 1404 421 0.700
LiO lithium oxide 1 Σ 815 275 -540 2.963
C4 Carbon tetramer 3 Σu 1549 2044 495 0.758
C4 Carbon tetramer 4 Πg 323 488 165 0.662
C4 Carbon tetramer 5 Πu 160 269 109 0.595
P2 Phosphorus diatomic 1 Σg 781 541 -240 1.443
Se2 Selenium diatomic 1 Σg 385 225 -160 1.711
LiS Lithium monosulfide 1 Σ 580 444 -136 1.307
BH3CO Borane carbonyl 3 A1 1073 827 -246 1.298
BH3CO Borane carbonyl 6 E 1106 768 -338 1.440
BH3CO Borane carbonyl 7 E 809 650 -159 1.244
BH3 boron trihydride 2 A2" 1148 840 -308 1.366
BH3 boron trihydride 4 E' 1197 756 -441 1.583
GaCl3 Gallium trichloride 1 A1' 382 307 -75 1.245
GaCl3 Gallium trichloride 2 A2" 143 99 -44 1.441
GaCl3 Gallium trichloride 4 E' 131 103 -28 1.275
H2S2 Disulfane 1 A 2556 1580 -976 1.618
H2S2 Disulfane 5 B 2559 1582 -976 1.617
HOBr Hypobromous acid 3 A' 620 916 296 0.677
GaH Gallium monohydride 1 Σ 1605 2089 484 0.768
GaH3 Gallium trihydride 2 A2" 721 537 -184 1.343
GaH3 Gallium trihydride 4 E' 758 542 -216 1.399
BeH beryllium monohydride 1 Σ 2061 2611 549 0.790
B2Cl4 Diboron tetrachloride 3 A1 176 142 -34 1.239
B2Cl4 Diboron tetrachloride 8 E 512 369 -143 1.386
SF5Cl sulfur chloropentafluoride 3 A1 603 410 -193 1.471
SF5Cl sulfur chloropentafluoride 5 B1 504 346 -158 1.455
SF5Cl sulfur chloropentafluoride 6 B2 622 496 -126 1.253
SF5Cl sulfur chloropentafluoride 9 E 592 399 -193 1.483
SF5Cl sulfur chloropentafluoride 10 E 441 329 -112 1.341
SF5Cl sulfur chloropentafluoride 11 E 273 188 -85 1.450
SO Sulfur monoxide 1 Σ 1151 888 -263 1.296
BF2 Boron difluoride radical 2 A1 525 344 -181 1.528
HS- mercapto anion 1 Σ 2646 1718 -928 1.540
HS Mercapto radical 1 Σ 2696 1703 -993 1.583
HSe Selenium monohydride 1 Σ 2400 1554 -846 1.545
PH- phosphorus monohydride anion 1 Σ 2230 1602 -628 1.392
PH phosphorus monohydride 1 Σ 2415 1571 -844 1.537
ZnH2 Zinc hydride 3 Πu 633 465 -167 1.359
BH2 boron dihydride 2 A1 954 754 -199 1.264
CaH Calcium monohydride 1 Σ 1298 697 -601 1.863
AlH2 aluminum dihydride 1 A1 1770 3949 2179 0.448
AlH2 aluminum dihydride 2 A1 760 1101 341 0.690
AlH2 aluminum dihydride 3 B2 1807 1261 -545 1.432
HS2 Thiosulfeno radical 1 A' 2688 1580 -1108 1.701
HS2 Thiosulfeno radical 3 A' 596 478 -118 1.247
SiF3 Silicon trifluoride radical 2 A1 406 313 -93 1.298
HBNH Boranimine 5 Π 461 336 -125 1.372
CSe Carbon monoselenide 1 Σ 1035 667 -368 1.553
ClOO chloroperoxy radical 2 A' 414 745 331 0.556
ClOO chloroperoxy radical 3 A' 201 420 218 0.480
H3S+ Sulfonium cation 1 A1 2521 1823 -698 1.383
H3S+ Sulfonium cation 3 E 2526 1883 -643 1.341
Cl3- trichloride anion 1 Σg 225 327 102 0.688
FSN Thiazyl fluoride 1 A' 1372 832 -540 1.649
BBr Boron monobromide 1 Σ 684 504 -180 1.358
AlP Aluminum monophosphide 1 Σ 457 321 -136 1.425
OPCl Phosphorus oxychloride 1 A' 1263 1012 -251 1.248
OPCl Phosphorus oxychloride 2 A' 308 512 204 0.602
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.745
S2N2 Disulfur dinitride 6 B3u 474 63 -411 7.518
H2OH2O water dimer 7 A' 143 330 187 0.434
H2OH2O water dimer 11 A" 108 184 76 0.587
H2POH Phosphinous acid 2 A' 2305 1521 -784 1.516
H2POH Phosphinous acid 7 A" 2278 1562 -716 1.458
H2POH Phosphinous acid 9 A" 375 173 -202 2.163
Mg2 Magnesium diatomic 1 Σg 51 455 404 0.112
ClOF3 Chlorine trifluoride oxide 4 A' 482 248 -234 1.945
ClOF3 Chlorine trifluoride oxide 5 A' 319 218 -101 1.461
ClOF3 Chlorine trifluoride oxide 6 A' 224 177 -47 1.267
ClOF3 Chlorine trifluoride oxide 8 A" 499 248 -251 2.014
ClOF3 Chlorine trifluoride oxide 9 A" 412 177 -235 2.330
Al2 Aluminum diatomic 1 Σg 286 458 172 0.624
AlC Aluminum carbide 1 Σ 655 489 -166 1.340
ZnCH3 Zinc monomethyl 6 E 315 518 203 0.608
ClSO Sulfur chloride oxide 1 A' 1163 771 -392 1.509
CH2BH methyleneborane 8 B2 903 625 -277 1.443
ClONO chlorine nitrite 4 A' 406 659 253 0.616
ZnCH2 Zinc methylene 6 B2 544 429 -115 1.268
ONONO Nitrosyl nitrite 5 A2 210 155 -55 1.355