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 TPSSh/3-21G
Calculated values were scaled by 0.9688.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 375 175 0.533
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 513 -159 1.309
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 284 -98 1.344
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 237 -71 1.298
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 528 -167 1.317
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 220 -113 1.515
C2H6O2S Dimethyl sulfone 7 A1 703 524 -179 1.342
C2H6O2S Dimethyl sulfone 8 A1 496 373 -123 1.330
C2H6O2S Dimethyl sulfone 9 A1 294 221 -73 1.332
C2H6O2S Dimethyl sulfone 13 A2 326 182 -144 1.788
C2H6O2S Dimethyl sulfone 19 B1 396 257 -139 1.543
C2H6O2S Dimethyl sulfone 20 B1 262 151 -111 1.733
C2H6O2S Dimethyl sulfone 26 B2 771 584 -187 1.319
C2H6O2S Dimethyl sulfone 27 B2 465 293 -172 1.589
CH3SH+ Methanethiol cation 8 A' 687 536 -151 1.282
CH2I2 Diiodomethane 3 A1 704 458 -246 1.537
CH2I2 Diiodomethane 4 A1 285 113 -172 2.531
CH2I2 Diiodomethane 7 B1 896 717 -179 1.250
CH2I2 Diiodomethane 9 B2 738 556 -182 1.326
CH3SCH3+ dimethyl sulfide cation 6 A1 678 540 -138 1.255
CH3SCH3+ dimethyl sulfide cation 7 A1 284 228 -56 1.247
CH3SCH3+ dimethyl sulfide cation 15 B1 172 85 -87 2.021
CF2Cl2 difluorodichloromethane 3 A1 458 367 -91 1.247
CF2Cl2 difluorodichloromethane 9 B2 446 353 -93 1.265
CF3Cl Methane, chlorotrifluoro- 3 A1 476 368 -108 1.292
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.538
CH3CH2CH2CH3 Butane 8 Ag 1151 810 -341 1.422
CH3CH2CH2CH3 Butane 30 Bu 1461 2944 1483 0.496
CH3CH2CH2CH3 Butane 35 Bu 964 3008 2044 0.320
C3H6O 2-Propen-1-ol 22 A 377 293 -85 1.289
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.879
C2H2O2 Ethanedial 7 torsion Au 127 194 67 0.656
C3F6 hexafluoropropene 13 A' 289 227 -62 1.275
C3F6 hexafluoropropene 21 A" 60 12 -48 5.035
C2H2N2O Furazan 15 B2 888 715 -173 1.241
CH2N4 1H-Tetrazole 11 A' 925 732 -193 1.264
CBrCl2F bromodichlorofluoromethane 7 A" 838 666 -172 1.258
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A 247 198 -49 1.248
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 982 -409 1.417
C2N2 Cyanogen 4 Πg 503 761 258 0.661
C3H6O Oxetane 18 B1 90 69 -21 1.308
C3H6O Oxetane 23 B2 1228 940 -288 1.306
C3O2 Carbon suboxide 7 Πu 61 149 88 0.410
HCNO fulminic acid 5 torsion Π 224 525 300 0.427
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 716 -2363 4.298
P(CH3)3 trimethylphosphine 22 E 259 177 -82 1.461
C2H4F2 1,2-difluoroethane 18 Bu 295 211 -84 1.395
C6H6 Benzvalene 10 A1 996 779 -217 1.278
H2CS- thioformaldehyde anion 4 B1 450 -187 -637 -2.406
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 540 203 0.625
CaO Calcium monoxide 1 Σ 723 553 -170 1.307
GeO2 Germanium dioxide 3 Πu 196 -84 -280 -2.319
LiOH lithium hydroxide 3 Π 257 394 137 0.651
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.310
CHFClI fluorochloroiodomethane 5 A 764 613 -151 1.246
CHFClI fluorochloroiodomethane 7 A 418 334 -84 1.251
CFCl chlorofluoromethylene 2 A' 753 604 -149 1.246
CFCl chlorofluoromethylene 3 A' 447 331 -116 1.352
CFCl2 dichlorofluoromethyl radical 2 A' 747 517 -230 1.446
CFCl2 dichlorofluoromethyl radical 5 A" 919 706 -213 1.303
FCO+ Carbonyl fluoride cation 3 Π 650 496 -154 1.310
CH3 Methyl radical 2 torsion A2" 606 455 -151 1.332
SF6 Sulfur Hexafluoride 4 T1u 616 413 -203 1.492
SF6 Sulfur Hexafluoride 5 T2g 525 344 -181 1.526
SF6 Sulfur Hexafluoride 6 T2u 347 225 -122 1.544
CH2OH Hydroxymethyl radical 9 torsion A 234 441 207 0.531
ClCO carbonyl monochloride 2 A' 570 400 -170 1.426
ClCO carbonyl monochloride 3 A' 335 168 -166 1.986
HCCN cyanomethylene 4 Π 383 577 194 0.664
HCCN cyanomethylene 5 Π 129 334 205 0.386
HNCS Isothiocyanic acid 5 A' 469 192 -277 2.439
CH3SO2NH2 methanesulfonamide 10 A' 778 595 -183 1.308
CH3SO2NH2 methanesulfonamide 11 A' 689 524 -165 1.315
CH3SO2NH2 methanesulfonamide 12 A' 533 377 -156 1.413
CH3SO2NH2 methanesulfonamide 13 A' 493 314 -179 1.569
CH3SO2NH2 methanesulfonamide 14 A' 318 226 -92 1.409
CH3SO2NH2 methanesulfonamide 21 A" 429 271 -158 1.584
CHCl2 dichloromethyl radical 6 A" 902 717 -185 1.258
CH2Cl chloromethyl radical 4 B1 402 -263 -665 -1.527
SO2 Sulfur dioxide 1 A1 1151 909 -242 1.266
SO2 Sulfur dioxide 2 A1 518 406 -112 1.276
SO2 Sulfur dioxide 3 B2 1362 1053 -309 1.293
SO3 Sulfur trioxide 1 A1' 1065 808 -257 1.319
SO3 Sulfur trioxide 2 A2" 498 301 -197 1.657
SO3 Sulfur trioxide 3 E' 1391 1070 -321 1.300
SO3 Sulfur trioxide 4 E' 530 382 -148 1.388
BF3+ boron trifluoride cation 5 B2 1791 799 -992 2.242
PF5 Phosphorus pentafluoride 4 A2" 575 447 -128 1.285
PF5 Phosphorus pentafluoride 6 E' 533 415 -118 1.285
PF5 Phosphorus pentafluoride 8 E" 520 383 -137 1.357
HNO3 Nitric acid 7 A' 579 457 -122 1.267
H2O2 Hydrogen peroxide 4 torsion A 371 84 -287 4.425
O2+ diatomic oxygen cation 1 Σg 1873 1380 -492 1.357
HN3+ Hydrazoic acid cation 4 A' 850 551 -299 1.542
NF3 Nitrogen trifluoride 2 A1 647 506 -141 1.280
NF3 Nitrogen trifluoride 4 E 492 370 -122 1.330
SF4 Sulfur tetrafluoride 3 A1 532 392 -140 1.359
SF4 Sulfur tetrafluoride 4 A1 228 121 -107 1.891
SF4 Sulfur tetrafluoride 7 B1 353 267 -86 1.320
IF5 pentafluoroiodine 4 B1 276 220 -56 1.252
IF5 pentafluoroiodine 9 E 189 149 -40 1.265
SeF6 Selenium hexafluoride 4 T1u 437 335 -102 1.303
SeF6 Selenium hexafluoride 5 T2g 405 303 -102 1.338
SeF6 Selenium hexafluoride 6 T2u 264 184 -80 1.437
FNO Nitrosyl fluoride 1 A' 1844 1452 -392 1.270
CaBr2 Calcium dibromide 3 Πu 72 42 -30 1.707
ClF3 Chlorine trifluoride 1 A1 752 582 -170 1.293
ClF3 Chlorine trifluoride 3 A1 328 178 -150 1.843
ClF3 Chlorine trifluoride 4 B1 328 246 -82 1.332
ClF3 Chlorine trifluoride 6 B2 442 257 -185 1.719
HeH+ Helium hydride cation 1 Σ 2911 2160 -751 1.348
NCl3 nitrogen trichloride 4 E 257 205 -52 1.252
O3 Ozone 2 A1 705 541 -164 1.304
OClO- Chlorine dioxide anion 1 A1 790 536 -254 1.474
OClO- Chlorine dioxide anion 2 A1 418 255 -163 1.637
OClO- Chlorine dioxide anion 3 B2 823 606 -217 1.358
OClO Chlorine dioxide 1 A1 946 663 -282 1.425
OClO Chlorine dioxide 2 A1 448 298 -149 1.501
OClO Chlorine dioxide 3 B2 1110 691 -419 1.605
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.243
NO2 Nitrogen dioxide 3 B2 1618 1256 -362 1.288
BCl3+ Boron Trichloride cation 3 E' 1104 712 -391 1.549
NHF2 difluoramine 4 A' 500 390 -110 1.281
N2O4 Dinitrogen tetroxide 9 B2u 265 159 -106 1.662
SCl2 Sulfur dichloride 1 A1 525 423 -102 1.241
SCl2 Sulfur dichloride 2 A1 208 141 -67 1.476
SCl2 Sulfur dichloride 3 B2 535 415 -120 1.289
C3O Tricarbon monoxide 5 Π 109 192 83 0.567
Li2O dilithium oxide 3 Πu 112 54 -58 2.076
SiC2 Silicon dicarbide 3 B2 196 -171 -368 -1.146
C3 carbon trimer 3 Πu 63 141 78 0.450
NCl nitrogen monochloride 1 Σ 817 656 -162 1.247
S3 Sulfur trimer 2 A1 281 442 161 0.636
PI3 Phosphorus triiodide 2 A1 111 89 -22 1.252
PI3 Phosphorus triiodide 4 E 79 61 -18 1.306
H2S2 Disulfane 3 A 515 415 -99 1.239
SeF4 Selenium tetrafluoride 4 A1 156 111 -45 1.400
XeF2 Xenon difluoride 1 Σg 517 376 -141 1.375
XeF2 Xenon difluoride 3 Πu 213 166 -47 1.287
XeF4 Xenon tetrafluoride 1 A1g 554 425 -129 1.304
XeF4 Xenon tetrafluoride 2 A2u 291 217 -74 1.339
XeF4 Xenon tetrafluoride 3 B1g 524 406 -118 1.290
XeF4 Xenon tetrafluoride 4 B2g 218 174 -44 1.250
XeF4 Xenon tetrafluoride 5 B2u 216 126 -90 1.716
XeF4 Xenon tetrafluoride 7 Eu 161 128 -33 1.257
SiH2D2 silane-d2 6 B1 2183 1550 -633 1.408
SiH2D2 silane-d2 8 B2 1601 2145 544 0.746
SiH2D2 silane-d2 9 B2 862 686 -176 1.256
SF5Cl sulfur chloropentafluoride 3 A1 603 426 -177 1.416
SF5Cl sulfur chloropentafluoride 4 A1 404 270 -134 1.497
SF5Cl sulfur chloropentafluoride 5 B1 504 319 -185 1.581
SF5Cl sulfur chloropentafluoride 9 E 592 376 -216 1.574
SF5Cl sulfur chloropentafluoride 10 E 441 270 -171 1.635
SF5Cl sulfur chloropentafluoride 11 E 273 148 -125 1.838
SF2 sulfur difluoride 2 A1 355 277 -78 1.280
HSSSH trisulfane 5 A' 240 148 -92 1.620
HSSSH trisulfane 8 A" 480 385 -95 1.247
H3O+ hydronium cation 2 A1 954 391 -564 2.443
SeCl2 Selenium Dichloride 2 A1 153 113 -40 1.351
C2H4O4 Formic acid dimer 2 Ag 2949 2074 -875 1.422
C2H4O4 Formic acid dimer 18 Bu 2939 2344 -594 1.254
C2H4O4 Formic acid dimer 24 Bu 268 423 155 0.633
SiBr+ Silicon monobromide cation 1 Σ 532 421 -112 1.266
NH4 Ammonium radical 2 E 1581 1225 -356 1.290
SCl sulfur monochloride 1 Σ 577 452 -125 1.278
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.398
B4H10 Tetraborane(10) 12 A1 559 248 -311 2.254
B4H10 Tetraborane(10) 19 A2 662 389 -273 1.700
B4H10 Tetraborane(10) 36 B2 236 368 132 0.641
FSN Thiazyl fluoride 1 A' 1372 1091 -281 1.257
BH3PH3 borane phosphine 5 A1 572 396 -176 1.443
AlCN Aluminum monocyanide 3 Π 132 250 118 0.528
B5H9 pentaborane9 13 B1 240 607 367 0.395
B5H9 pentaborane9 16 B2 1036 793 -243 1.307
B5H9 pentaborane9 18 B2 600 450 -150 1.334
B5H9 pentaborane9 22 E 1409 1083 -326 1.302
CaS Calcium sulfide 1 Σ 459 348 -111 1.318
SSO Disulfur monoxide 1 A' 1166 936 -230 1.246
SSO Disulfur monoxide 2 A' 679 461 -218 1.472
SSO Disulfur monoxide 3 A' 380 267 -113 1.422
OPCl Phosphorus oxychloride 3 A' 492 231 -261 2.131
SeBr2 Selenium dibromide 2 A1 105 79 -26 1.325
S2 Sulfur diatomic 1 Σg 720 543 -177 1.326
S2N2 Disulfur dinitride 1 Ag 913 730 -183 1.251
S2N2 Disulfur dinitride 2 Ag 632 505 -127 1.252
S2N2 Disulfur dinitride 4 B2u 790 538 -252 1.468
S2N2 Disulfur dinitride 6 B3u 474 295 -179 1.608
H2OH2O water dimer 6 A' 311 551 240 0.564
H2OH2O water dimer 7 A' 143 297 154 0.481
H2OH2O water dimer 8 A' 103 202 99 0.511
H2OH2O water dimer 10 A" 523 869 346 0.602
H2OH2O water dimer 11 A" 108 222 114 0.486
H2POH Phosphinous acid 9 A" 375 215 -160 1.747
ClOF3 Chlorine trifluoride oxide 1 A' 1222 828 -394 1.475
ClOF3 Chlorine trifluoride oxide 2 A' 694 525 -169 1.322
ClOF3 Chlorine trifluoride oxide 4 A' 482 297 -185 1.621
ClOF3 Chlorine trifluoride oxide 5 A' 319 173 -146 1.847
ClOF3 Chlorine trifluoride oxide 6 A' 224 124 -100 1.801
ClOF3 Chlorine trifluoride oxide 8 A" 499 297 -202 1.682
ClOF3 Chlorine trifluoride oxide 9 A" 412 226 -186 1.821
CHFCl Chlorofluoromethyl radical 6 A 540 328 -212 1.648
C5H6 Propellane 9 A2" 615 482 -133 1.276
H2CNCN cyanamide, methylene 3 A' 2208 2981 773 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2157 536 0.752
C2H3NO Nitrosoethylene 11 A' 490 310 -180 1.582
SNO Nitrogen oxide sulfide 3 A' 792 433 -360 1.832
ONNO NO dimer 2 A1 239 473 233 0.506
ONNO NO dimer 3 A1 135 302 168 0.445
ONNO NO dimer 4 torsion A2 117 225 108 0.520
ONNO NO dimer 5 B2 1789 1373 -416 1.303
ONNO NO dimer 6 B2 429 670 241 0.641
INO Nitrosyl iodide 1 A' 1785 1438 -347 1.241
INO Nitrosyl iodide 2 A' 216 498 282 0.434
INO Nitrosyl iodide 3 A' 470 245 -225 1.917
SSCl2 Thiothionyl chloride 1 A' 699 522 -177 1.340
AlNC Aluminum isocyanide 3 Π 100 173 73 0.578
SFCl Sulfur chloride fluoride 2 A' 552 412 -140 1.339
SFCl Sulfur chloride fluoride 3 A' 277 184 -93 1.503
ClONO chlorine nitrite 1 A' 1715 1370 -345 1.252
ClONO chlorine nitrite 5 A' 270 191 -79 1.416
BrOO Bromine dioxide 1 A' 1487 1107 -380 1.343
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.282
ONONO Nitrosyl nitrite 9 B2 380 576 196 0.660
NSO sulfinyl amidogen 1 A' 1202 856 -346 1.405
NSO sulfinyl amidogen 2 A' 1010 541 -469 1.867