return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 HF/LANL2DZ
Calculated values were scaled by 0.8999.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.653
C4H10O Ethoxy ethane 12 A1 240 176 -64 1.367
C4H10O Ethoxy ethane 20 A2 137 83 -54 1.659
CH3OH Methyl alcohol 12 torsion A" 200 291 91 0.687
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 637 -369 1.580
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 277 -105 1.381
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 239 -94 1.392
C2H6O2S Dimethyl sulfone 6 A1 1013 676 -337 1.498
C2H6O2S Dimethyl sulfone 8 A1 496 282 -214 1.761
C2H6O2S Dimethyl sulfone 9 A1 294 217 -77 1.353
C2H6O2S Dimethyl sulfone 13 A2 326 221 -105 1.472
C2H6O2S Dimethyl sulfone 18 B1 986 732 -254 1.347
C2H6O2S Dimethyl sulfone 19 B1 396 252 -144 1.570
C2H6O2S Dimethyl sulfone 20 B1 262 170 -92 1.539
C2H6O2S Dimethyl sulfone 27 B2 465 289 -176 1.611
C2H4+ Ethylene cation 4 torsion Au 84 285 200 0.296
HCN+ hydrogen cyanide cation 2 Σ 1800 1284 -516 1.402
CH3SH+ Methanethiol cation 8 A' 687 497 -190 1.383
CH2I2 Diiodomethane 3 A1 704 448 -256 1.573
CH2I2 Diiodomethane 4 A1 285 116 -169 2.456
CH2I2 Diiodomethane 9 B2 738 545 -193 1.353
CHONH2 formamide 12 torsion A" 289 513 224 0.563
CH3SCH3+ dimethyl sulfide cation 15 B1 172 92 -80 1.860
C3H6O 2-Propen-1-ol 24 A 188 96 -92 1.964
CH2ClCHO chloroacetaldehyde 15 torsion A 27 77 50 0.353
CH2ClCHO chloroacetaldehyde 15 A" 59 131 72 0.451
C3F6 hexafluoropropene 21 A" 60 29 -31 2.042
C5H8 Cyclopentene 18 torsion A' 254 107 -147 2.383
C4H8 cyclobutane 6 torsion A1 199 146 -53 1.361
C2H2N4 sym-tetrazine 18 B3u 254 386 132 0.657
N2H4 Hydrazine 7 torsion A 377 546 170 0.690
N2H4 Hydrazine 7 torsion A 377 546 170 0.690
N2H4 Hydrazine 12 B 966 662 -304 1.459
SiC silicon monocarbide 1 Σ 953 705 -248 1.352
C4H6O2 2,3-Butanedione 21 torsion Bg 240 108 -132 2.220
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 956 -435 1.455
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.853
C3O2 Carbon suboxide 7 Πu 61 143 82 0.426
HCNO fulminic acid 3 Σ 1254 864 -390 1.451
HCNO fulminic acid 5 torsion Π 224 468 244 0.479
CH3OC2H5 Ethane, methoxy- 29 A" 248 180 -68 1.382
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 709 -2370 4.342
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
P(CH3)3 trimethylphosphine 22 E 259 178 -81 1.456
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 65 -52 1.806
C2F2 difluoroacetylene 4 Πg 270 469 199 0.576
H2CS- thioformaldehyde anion 4 B1 450 222 -228 2.024
GaAs Gallium arsenide 1 Σ 209 119 -90 1.763
CaO Calcium monoxide 1 Σ 723 382 -341 1.893
LiOH lithium hydroxide 3 Π 257 482 225 0.532
ZnO zinc monoxide 1 Σ 720 475 -245 1.515
ZnS Zinc sulfide 1 Σ 455 339 -116 1.341
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.350
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.507
CFCl2 dichlorofluoromethyl radical 2 A' 747 553 -194 1.352
CN Cyano radical 1 Σ 2042 1516 -526 1.347
C2H+ Ethynyl cation 3 Π 550 833 284 0.659
C4H9N Cyclobutylamine 21 A' 174 117 -57 1.491
SF6 Sulfur Hexafluoride 4 T1u 616 428 -187 1.437
SF6 Sulfur Hexafluoride 5 T2g 525 368 -157 1.427
SF6 Sulfur Hexafluoride 6 T2u 347 248 -99 1.396
CH2OH Hydroxymethyl radical 9 torsion A 234 340 106 0.688
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 130 -134 2.027
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 93 -265 3.847
HCCN cyanomethylene 5 Π 129 -271 -400 -0.475
SO2F2 Sulfuryl fluoride 1 A1 1269 787 -482 1.613
SO2F2 Sulfuryl fluoride 2 A1 848 609 -239 1.393
SO2F2 Sulfuryl fluoride 3 A1 544 349 -195 1.557
SO2F2 Sulfuryl fluoride 4 A1 385 257 -128 1.500
SO2F2 Sulfuryl fluoride 5 A2 388 244 -144 1.587
SO2F2 Sulfuryl fluoride 7 B1 539 308 -231 1.753
SO2F2 Sulfuryl fluoride 8 B2 1502 737 -765 2.039
SO2F2 Sulfuryl fluoride 9 B2 553 342 -211 1.616
CH3SO2NH2 methanesulfonamide 10 A' 778 582 -196 1.338
CH3SO2NH2 methanesulfonamide 12 A' 533 332 -201 1.604
CH3SO2NH2 methanesulfonamide 13 A' 493 300 -193 1.644
CH3SO2NH2 methanesulfonamide 21 A" 429 304 -125 1.412
CCl carbon monochloride 1 Σ 866 626 -240 1.384
CBr Carbon monobromide 1 Σ 720 516 -204 1.395
CH2CHO Vinyloxy radical 11 A" 557 801 244 0.695
CH2Cl chloromethyl radical 4 B1 402 -265 -667 -1.519
HCP+ Phosphaethyne cation 2 Σ 1282 889 -393 1.442
HCP+ Phosphaethyne cation 3 Π 718 388 -329 1.848
SO2 Sulfur dioxide 3 B2 1362 1006 -355 1.353
SO3 Sulfur trioxide 1 A1' 1065 731 -334 1.458
SO3 Sulfur trioxide 2 A2" 498 268 -230 1.859
SO3 Sulfur trioxide 3 E' 1391 824 -567 1.688
SO3 Sulfur trioxide 4 E' 530 324 -206 1.635
SeS- selenium monosulfide anion 1 Σ 466 246 -220 1.896
HClO4 perchloric acid 3 A' 1180 659 -521 1.792
HClO4 perchloric acid 4 A' 1038 149 -889 6.974
HClO4 perchloric acid 5 A' 711 112 -599 6.362
HClO4 perchloric acid 6 A' 569 79 -490 7.225
HClO4 perchloric acid 7 A' 548 62 -486 8.874
HClO4 perchloric acid 8 A' 405 45 -360 8.904
HClO4 perchloric acid 9 A" 1242 161 -1081 7.734
HClO4 perchloric acid 10 A" 576 144 -432 4.006
HClO4 perchloric acid 11 A" 408 29 -379 14.277
HClO4 perchloric acid 12 A" 191 -81 -272 -2.368
ClFO3 Perchloryl fluoride 1 A1 1061 725 -336 1.464
ClFO3 Perchloryl fluoride 2 A1 715 70 -645 10.175
ClFO3 Perchloryl fluoride 3 A1 549 46 -503 11.868
ClFO3 Perchloryl fluoride 4 E 1315 86 -1229 15.333
ClFO3 Perchloryl fluoride 5 E 589 54 -535 10.897
ClFO3 Perchloryl fluoride 6 E 405 20 -385 20.279
PF5 Phosphorus pentafluoride 8 E" 520 390 -130 1.335
NH3 Ammonia 2 torsion A1 950 525 -425 1.808
H2SO4 Sulfuric acid 3 A 1136 785 -351 1.448
H2SO4 Sulfuric acid 4 A 831 602 -230 1.382
H2SO4 Sulfuric acid 5 A 548 374 -174 1.464
H2SO4 Sulfuric acid 6 A 422 306 -116 1.379
H2SO4 Sulfuric acid 7 A 379 258 -121 1.467
H2SO4 Sulfuric acid 11 B 1157 784 -373 1.475
H2SO4 Sulfuric acid 13 B 558 346 -212 1.612
H2SO4 Sulfuric acid 14 B 506 329 -177 1.538
SOCl2 thionyl chloride 1 A' 1251 765 -486 1.636
SOCl2 thionyl chloride 6 A" 284 209 -75 1.358
H2O2 Hydrogen peroxide 4 torsion A 371 178 -193 2.083
F2SO Thionyl Fluoride 1 A' 1335 850 -485 1.571
F2SO Thionyl Fluoride 3 A' 530 389 -141 1.363
F2SO Thionyl Fluoride 6 A" 393 286 -107 1.374
FOOF Perfluoroperoxide 2 A 630 922 292 0.683
FOOF Perfluoroperoxide 5 B 614 949 335 0.647
SF4 Sulfur tetrafluoride 4 A1 228 142 -86 1.607
HSO3F Fluorosulfonic acid 3 A 1243 788 -455 1.578
HSO3F Fluorosulfonic acid 4 A 1150 754 -396 1.526
HSO3F Fluorosulfonic acid 6 A 823 604 -219 1.362
HSO3F Fluorosulfonic acid 7 A 562 361 -201 1.558
HSO3F Fluorosulfonic acid 8 A 551 342 -209 1.612
HSO3F Fluorosulfonic acid 9 A 518 329 -189 1.573
HSO3F Fluorosulfonic acid 10 A 409 287 -122 1.423
HSO3F Fluorosulfonic acid 11 A 390 259 -131 1.505
FNO3 Fluorine nitrate 9 torsion A" 152 97 -55 1.564
CaBr2 Calcium dibromide 3 Πu 72 48 -24 1.488
SO2Cl2 Sulfuryl chloride 1 A1 1205 625 -580 1.928
SO2Cl2 Sulfuryl chloride 2 A1 577 399 -178 1.445
SO2Cl2 Sulfuryl chloride 3 A1 408 261 -147 1.564
SO2Cl2 Sulfuryl chloride 4 A1 218 148 -70 1.474
SO2Cl2 Sulfuryl chloride 5 A2 282 176 -106 1.603
SO2Cl2 Sulfuryl chloride 7 B1 388 240 -148 1.618
SO2Cl2 Sulfuryl chloride 8 B2 1434 684 -750 2.095
SO2Cl2 Sulfuryl chloride 9 B2 362 230 -132 1.573
HeH+ Helium hydride cation 1 Σ 2911 4714 1803 0.617
N2O Nitrous oxide 2 Σ 1285 865 -420 1.485
ClSSCl Disulfur dichloride 3 A 202 147 -55 1.379
ClSSCl Disulfur dichloride 4 torsion A 95 60 -35 1.586
Cl3PO Phosphoryl chloride 1 A1 1322 933 -389 1.417
Cl3PO Phosphoryl chloride 3 A1 266 199 -67 1.334
Cl3PO Phosphoryl chloride 5 E 333 246 -87 1.354
PCl5 Phosphorus pentachloride 6 E' 273 202 -71 1.349
PCl5 Phosphorus pentachloride 7 E' 100 67 -33 1.502
PCl5 Phosphorus pentachloride 8 E" 282 195 -87 1.446
OClO- Chlorine dioxide anion 1 A1 790 371 -419 2.128
OClO- Chlorine dioxide anion 2 A1 418 149 -269 2.809
OClO- Chlorine dioxide anion 3 B2 823 438 -385 1.878
OClO Chlorine dioxide 1 A1 946 559 -387 1.692
OClO Chlorine dioxide 2 A1 448 245 -202 1.826
OClO Chlorine dioxide 3 B2 1110 745 -365 1.490
NO Nitric oxide 1 Σ 1876 1041 -835 1.802
S8 Octasulfur 2 A1 218 162 -56 1.343
S8 Octasulfur 11 E3 248 183 -65 1.353
N2O4 Dinitrogen tetroxide 3 Ag 265 389 124 0.682
N2O4 Dinitrogen tetroxide 4 torsion Au 82 57 -25 1.436
N2O3 Dinitrogen trioxide 6 A' 241 387 146 0.623
N2O3 Dinitrogen trioxide 7 A' 205 300 95 0.684
N2O3 Dinitrogen trioxide 9 torsion A" 63 110 47 0.572
SF5 Sulfur pentafluoride 2 A1 633 441 -192 1.434
SF5 Sulfur pentafluoride 3 A1 554 347 -207 1.596
SF5 Sulfur pentafluoride 7 E 818 470 -348 1.741
SF5 Sulfur pentafluoride 8 E 525 310 -215 1.694
SF5 Sulfur pentafluoride 9 E 387 -220 -607 -1.758
C3O Tricarbon monoxide 5 Π 109 226 117 0.482
GaO Gallium monoxide 1 Σ 755 536 -219 1.410
NaO2 Sodium superoxide 3 B2 333 228 -105 1.458
VO Vanadium monoxide 1 Σ 1002 557 -445 1.798
FO Oxygen monofluoride 1 Σ 1033 2 -1031 587.782
SiC2 Silicon dicarbide 3 B2 196 -464 -660 -0.424
C3 carbon trimer 3 Πu 63 300 236 0.212
LiO2 Lithium dioxide 3 B2 509 268 -241 1.896
TiO Titanium monoxide 1 Σ 1000 511 -489 1.956
MgOH magnesium hydroxide 3 torsion Π 188 426 238 0.441
PO2 Phosphorus dioxide 3 B2 1328 866 -462 1.533
CaOH Calcium monohydroxide 3 Π 353 556 204 0.634
C4 Carbon tetramer 4 Πg 323 479 156 0.674
P4 Phosphorus tetramer 2 E 361 254 -107 1.419
P4 Phosphorus tetramer 3 T2 467 337 -130 1.387
NCl nitrogen monochloride 1 Σ 817 20 -798 41.262
AlS Aluminum sulfide 1 Σ 610 381 -229 1.600
CP Carbon monophosphide 1 Σ 1226 825 -401 1.487
S3- Sulfur trimer anion 3 B2 594 -336 -931 -1.766
S3 Sulfur trimer 2 A1 281 196 -85 1.436
S3 Sulfur trimer 3 B2 680 473 -207 1.436
SeBr Selenium monobromide 1 Σ 316 47 -269 6.721
BH3CO Borane carbonyl 4 A1 691 506 -185 1.365
Be(OH)2 Beryllium hydroxide 8 B 456 301 -155 1.514
NI3 Nitrogen triiodide 1 A1 279 186 -93 1.496
NI3 Nitrogen triiodide 3 E 354 698 344 0.507
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 214 -200 1.935
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 299 -130 1.433
Fe(CO)5 Iron pentacarbonyl 15 E' 74 33 -41 2.228
Fe(CO)5 Iron pentacarbonyl 17 E" 375 272 -103 1.381
H2S2 Disulfane 4 torsion A 417 306 -111 1.364
F3PO Phosphoryl fluoride 1 A1 1417 1024 -393 1.384
F3PO Phosphoryl fluoride 5 E 482 348 -134 1.384
F3PO Phosphoryl fluoride 6 E 336 250 -86 1.342
FSSF Difluorodisulfane 2 A 615 404 -211 1.521
FSSF Difluorodisulfane 3 A 301 203 -98 1.481
FSSF Difluorodisulfane 4 torsion A 183 113 -70 1.623
XeF4 Xenon tetrafluoride 5 B2u 216 157 -59 1.372
XeF4 Xenon tetrafluoride 7 Eu 161 113 -48 1.421
SiH2D2 silane-d2 6 B1 2183 1517 -666 1.439
SiH2D2 silane-d2 8 B2 1601 2100 499 0.762
SF5Cl sulfur chloropentafluoride 5 B1 504 348 -156 1.448
SF5Cl sulfur chloropentafluoride 9 E 592 408 -184 1.452
SF5Cl sulfur chloropentafluoride 10 E 441 302 -139 1.462
SF5Cl sulfur chloropentafluoride 11 E 273 185 -88 1.477
H3PO Phosphine oxide 3 A1 1144 793 -351 1.442
HSSSH trisulfane 5 A' 240 163 -77 1.475
NBr nitrogen monobromide 1 Σ 682 16 -667 43.552
H3O+ hydronium cation 2 A1 954 634 -320 1.505
PO Phosphorus monoxide 1 Σ 1220 631 -589 1.934
AlO Aluminum monoxide 1 Σ 965 642 -323 1.503
HS2 Thiosulfeno radical 3 A' 596 317 -279 1.881
ClONO2 Chlorine nitrate 9 torsion A" 124 85 -39 1.456
IO Iodine monoxide 1 Σ 681 1 -680 539.313
SiBr Silicon monobromide 1 Σ 421 314 -107 1.342
GeF Germanium monofluoride 1 Σ 809 560 -249 1.444
ClO Monochlorine monoxide 1 Σ 843 2 -841 533.224
SCl sulfur monochloride 1 Σ 577 30 -547 19.098
BrO Bromine monoxide 1 Σ 716 1 -715 574.684
BrO+ Bromine monoxide cation 1 Σ 840 272 -568 3.091
PCl phosphorus chloride 1 Σ 547 376 -170 1.453
AsCl Arsenic monochloride 1 Σ 439 319 -120 1.378
B4H10 Tetraborane(10) 11 A1 785 456 -329 1.722
B4H10 Tetraborane(10) 12 A1 559 214 -345 2.609
B4H10 Tetraborane(10) 18 A2 737 540 -197 1.365
B4H10 Tetraborane(10) 19 A2 662 376 -286 1.758
B4H10 Tetraborane(10) 36 B2 236 54 -182 4.401
FSN Thiazyl fluoride 1 A' 1372 900 -472 1.524
BH3PH3 borane phosphine 5 A1 572 257 -315 2.226
BH3PH3 borane phosphine 12 E 447 331 -116 1.351
AlCN Aluminum monocyanide 3 Π 132 214 82 0.617
B5H9 pentaborane9 13 B1 240 586 346 0.410
B5H9 pentaborane9 16 B2 1036 746 -290 1.388
B5H9 pentaborane9 18 B2 600 369 -231 1.625
B5H9 pentaborane9 22 E 1409 1041 -368 1.354
CaS Calcium sulfide 1 Σ 459 307 -152 1.495
BCl boron monochloride 1 Σ 829 618 -212 1.342
AlP Aluminum monophosphide 1 Σ 379 270 -109 1.405
AlP Aluminum monophosphide 1 Σ 457 270 -187 1.694
SSO Disulfur monoxide 2 A' 679 501 -178 1.354
OBrO Bromine dioxide radical 1 A1 799 561 -238 1.424
OBrO Bromine dioxide radical 2 A1 312 221 -91 1.412
OPCl Phosphorus oxychloride 3 A' 492 254 -238 1.933
H3AlO3 Aluminum hydroxide 8 E' 655 336 -319 1.947
AlN Aluminum nitride 1 Σ 747 542 -205 1.377
S2N2 Disulfur dinitride 4 B2u 790 473 -316 1.668
S2N2 Disulfur dinitride 6 B3u 474 327 -146 1.447
F3- trifluoride anion 2 Σu 550 227 -323 2.420
H2POH Phosphinous acid 9 A" 375 249 -126 1.508
H2NN Isodiazene 1 A1 2862 3295 433 0.868
H2NN Isodiazene 5 B2 2805 3409 604 0.823
Mg2 Magnesium diatomic 1 Σg 48 2 -46 21.658
CHFCl Chlorofluoromethyl radical 6 A 540 355 -185 1.523
Si2H2 disilyne 6 B2 1100 818 -282 1.345
HNB hydrogen nitrogen boron 3 Π 433 639 207 0.677
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2251 630 0.720
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.455
H2COO Dioxymethyl radical 6 A' 908 433 -475 2.095
NNS Nitrogen sulfide 2 Σ 752 341 -411 2.205
SNO Nitrogen oxide sulfide 3 A' 792 386 -407 2.054
ONNO NO dimer 2 A1 239 515 275 0.465
ONNO NO dimer 3 A1 135 347 212 0.388
ONNO NO dimer 4 torsion A2 117 -107 -224 -1.098
ONNO NO dimer 6 B2 429 823 394 0.521
INO Nitrosyl iodide 2 A' 216 501 285 0.431
INO Nitrosyl iodide 3 A' 470 247 -223 1.903
SSCl2 Thiothionyl chloride 1 A' 699 369 -330 1.893
SSCl2 Thiothionyl chloride 2 A' 403 278 -125 1.449
AlNC Aluminum isocyanide 3 Π 100 219 119 0.457
ClONO chlorine nitrite 4 A' 406 602 196 0.674
ONONO Nitrosyl nitrite 9 B2 380 651 271 0.584
NSO sulfinyl amidogen 2 A' 1010 483 -527 2.092