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 B2PLYP=FULL/3-21G
Calculated values were scaled by 0.952.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2I2 Diiodomethane 3 A1 704 449 -255 1.570
CH2I2 Diiodomethane 4 A1 285 113 -172 2.530
CH2I2 Diiodomethane 9 B2 738 557 -181 1.326
CHONH2 formamide 12 torsion A" 289 458 169 0.630
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 528 191 0.638
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.285
H2CS- thioformaldehyde anion 4 B1 450 -144 -594 -3.130
CFCl chlorofluoromethylene 2 A' 753 589 -164 1.278
CFCl chlorofluoromethylene 3 A' 447 328 -119 1.361
C6H6 Benzvalene 10 A1 996 779 -217 1.278
C2H4F2 1,2-difluoroethane 18 Bu 295 223 -72 1.321
CH3OO methylperoxy radical 12 torsion A" 170 126 -44 1.347
P(CH3)3 trimethylphosphine 22 E 259 179 -80 1.446
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 714 -2365 4.310
HCNO fulminic acid 5 torsion Π 224 472 248 0.475
C3O2 Carbon suboxide 7 Πu 61 133 72 0.459
C3H6O Oxetane 23 B2 1228 923 -305 1.330
ClNO Nitrosyl chloride 1 A' 1800 1416 -383 1.271
C2N2 Cyanogen 4 Πg 503 734 231 0.686
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 977 -414 1.424
C4H2 Diacetylene 7 Πg 482 221 -261 2.180
CHCl2 dichloromethyl radical 6 A" 902 713 -189 1.265
NF2 Difluoroamino radical 2 A1 573 448 -125 1.280
CCl carbon monochloride 1 Σ 866 620 -246 1.397
CH2Cl chloromethyl radical 4 B1 402 -268 -670 -1.497
CH2N4 1H-Tetrazole 11 A' 925 700 -225 1.321
C2H2N2O Furazan 15 B2 888 690 -198 1.287
C3F6 hexafluoropropene 21 A" 60 18 -42 3.318
C2H2O2 Ethanedial 7 torsion Au 127 197 70 0.646
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.262
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.941
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.490
CH3CH2CH2CH3 Butane 7 Ag 1361 806 -555 1.689
CH3CH2CH2CH3 Butane 30 Bu 1461 2925 1464 0.500
CH3CH2CH2CH3 Butane 35 Bu 964 2988 2024 0.323
CF3Cl Methane, chlorotrifluoro- 3 A1 476 372 -104 1.280
CH3SCH3+ dimethyl sulfide cation 6 A1 678 526 -152 1.289
CH3SCH3+ dimethyl sulfide cation 15 B1 172 94 -78 1.827
CH3SH+ Methanethiol cation 8 A' 687 517 -170 1.328
C2H4+ Ethylene cation 4 torsion Au 84 -418 -503 -0.201
C2H6O2S Dimethyl sulfone 7 A1 703 529 -174 1.330
C2H6O2S Dimethyl sulfone 8 A1 496 382 -114 1.298
C2H6O2S Dimethyl sulfone 9 A1 294 231 -63 1.271
C2H6O2S Dimethyl sulfone 13 A2 326 190 -136 1.713
C2H6O2S Dimethyl sulfone 19 B1 396 266 -130 1.489
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.670
C2H6O2S Dimethyl sulfone 26 B2 771 596 -175 1.294
C2H6O2S Dimethyl sulfone 27 B2 465 301 -164 1.542
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 511 -161 1.316
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 290 -92 1.319
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 243 -65 1.270
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 534 -161 1.302
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 221 -112 1.507
CH3OH Methyl alcohol 12 torsion A" 200 363 163 0.552
GeO2 Germanium dioxide 3 Πu 196 -84 -279 -2.331
LiOH lithium hydroxide 3 Π 257 425 169 0.603
CHFClI fluorochloroiodomethane 7 A 418 331 -87 1.262
CFCl2 dichlorofluoromethyl radical 2 A' 747 506 -241 1.477
CFCl2 dichlorofluoromethyl radical 5 A" 919 707 -212 1.300
FCO+ Carbonyl fluoride cation 3 Π 650 472 -178 1.377
CH3 Methyl radical 2 torsion A2" 606 454 -152 1.335
SF6 Sulfur Hexafluoride 4 T1u 616 431 -185 1.428
SF6 Sulfur Hexafluoride 5 T2g 525 364 -161 1.442
SF6 Sulfur Hexafluoride 6 T2u 347 235 -112 1.478
CH2OH Hydroxymethyl radical 9 torsion A 234 428 194 0.547
ClCO carbonyl monochloride 2 A' 570 159 -411 3.581
ClCO carbonyl monochloride 3 A' 335 62 -272 5.375
HCCN cyanomethylene 4 Π 383 556 173 0.688
HCCN cyanomethylene 5 Π 129 238 109 0.542
HNCS Isothiocyanic acid 4 A' 615 487 -128 1.264
HNCS Isothiocyanic acid 5 A' 469 165 -304 2.845
CH3SO2NH2 methanesulfonamide 10 A' 778 601 -177 1.295
CH3SO2NH2 methanesulfonamide 11 A' 689 529 -160 1.303
CH3SO2NH2 methanesulfonamide 12 A' 533 388 -145 1.374
CH3SO2NH2 methanesulfonamide 13 A' 493 327 -166 1.510
CH3SO2NH2 methanesulfonamide 14 A' 318 236 -82 1.350
CH3SO2NH2 methanesulfonamide 21 A" 429 285 -144 1.506
SO2 Sulfur dioxide 1 A1 1151 814 -338 1.415
SO2 Sulfur dioxide 2 A1 518 386 -132 1.342
SO2 Sulfur dioxide 3 B2 1362 961 -401 1.417
SO3 Sulfur trioxide 1 A1' 1065 766 -299 1.390
SO3 Sulfur trioxide 2 A2" 498 284 -214 1.755
SO3 Sulfur trioxide 3 E' 1391 1068 -323 1.303
SO3 Sulfur trioxide 4 E' 530 378 -152 1.403
BF3+ boron trifluoride cation 5 B2 1791 912 -879 1.963
PF5 Phosphorus pentafluoride 8 E" 520 399 -121 1.303
H2O2 Hydrogen peroxide 4 torsion A 371 111 -260 3.333
O2 Oxygen diatomic 1 Σg 1556 1161 -396 1.341
O2+ diatomic oxygen cation 1 Σg 1873 902 -971 2.076
Cl2 Chlorine diatomic 1 Σg 554 436 -118 1.270
HN3+ Hydrazoic acid cation 4 A' 850 473 -377 1.798
FNO Nitrosyl fluoride 1 A' 1844 1359 -485 1.357
CaBr2 Calcium dibromide 3 Πu 72 41 -31 1.743
ClF3 Chlorine trifluoride 1 A1 752 570 -182 1.318
ClF3 Chlorine trifluoride 2 A1 529 399 -130 1.326
ClF3 Chlorine trifluoride 3 A1 328 186 -142 1.767
ClF3 Chlorine trifluoride 4 B1 328 230 -98 1.426
ClF3 Chlorine trifluoride 6 B2 442 268 -174 1.650
NCl3 nitrogen trichloride 4 E 257 202 -55 1.273
O3 Ozone 2 A1 705 510 -195 1.381
OClO- Chlorine dioxide anion 1 A1 790 485 -305 1.628
OClO- Chlorine dioxide anion 2 A1 418 247 -171 1.692
OClO- Chlorine dioxide anion 3 B2 823 590 -233 1.394
GeCl2 Germanium dichloride 2 A1 160 127 -33 1.261
NO+ nitric oxide cation 1 Σ 2344 1845 -499 1.271
AsSe Arsenic monoselenide 1 Σ 280 440 160 0.637
MgOH magnesium hydroxide 3 torsion Π 188 279 91 0.674
P2 Phosphorus diatomic 1 Σg 775 593 -182 1.307
HSiBr monobromosilylene 3 A' 413 327 -85 1.261
XeF2 Xenon difluoride 1 Σg 517 299 -217 1.726
XeF2 Xenon difluoride 2 Σu 560 429 -131 1.305
XeF2 Xenon difluoride 3 Πu 213 157 -56 1.360
XeF4 Xenon tetrafluoride 1 A1g 554 346 -209 1.603
XeF4 Xenon tetrafluoride 2 A2u 291 206 -85 1.415
XeF4 Xenon tetrafluoride 3 B1g 524 347 -177 1.511
XeF4 Xenon tetrafluoride 4 B2g 218 159 -59 1.369
XeF4 Xenon tetrafluoride 5 B2u 216 126 -90 1.718
SO Sulfur monoxide 1 Σ 1138 899 -239 1.267
SO Sulfur monoxide 1 Σ 1054 825 -229 1.278
SiCl Clorosilylidyne 1 Σ 531 413 -118 1.286
HNO Nitrosyl hydride 3 A' 1501 1163 -338 1.291
PO Phosphorus monoxide 1 Σ 1220 3214 1994 0.380
SeCl2 Selenium Dichloride 2 A1 153 113 -40 1.360
C2H4O4 Formic acid dimer 2 Ag 2949 2337 -612 1.262
SiBr Silicon monobromide 1 Σ 421 334 -87 1.262
SiBr+ Silicon monobromide cation 1 Σ 532 402 -131 1.326
SCl sulfur monochloride 1 Σ 577 439 -138 1.315
ClOO chloroperoxy radical 2 A' 414 183 -231 2.260
ClOO chloroperoxy radical 3 A' 201 109 -93 1.852
CaS Calcium sulfide 1 Σ 459 340 -118 1.348
SSO Disulfur monoxide 1 A' 1166 827 -340 1.411
SSO Disulfur monoxide 2 A' 679 449 -230 1.513
SSO Disulfur monoxide 3 A' 380 255 -125 1.491
S2 Sulfur diatomic 1 Σg 720 486 -234 1.483
INO Nitrosyl iodide 1 A' 1785 1344 -441 1.328
INO Nitrosyl iodide 2 A' 216 467 251 0.463
INO Nitrosyl iodide 3 A' 470 224 -246 2.100
SFCl Sulfur chloride fluoride 2 A' 552 402 -150 1.373
SFCl Sulfur chloride fluoride 3 A' 277 182 -95 1.522
ClONO chlorine nitrite 1 A' 1715 1287 -428 1.333
ClONO chlorine nitrite 5 A' 270 203 -67 1.333
BrOO Bromine dioxide 1 A' 1487 1015 -472 1.465
AlNC Aluminum isocyanide 3 Π 100 176 76 0.567
SSCl2 Thiothionyl chloride 1 A' 699 527 -172 1.326
SSCl2 Thiothionyl chloride 2 A' 403 306 -97 1.319
ONNO NO dimer 1 A1 1868 1355 -513 1.378
ONNO NO dimer 2 A1 239 426 187 0.562
ONNO NO dimer 3 A1 135 300 166 0.448
ONNO NO dimer 4 torsion A2 117 232 115 0.503
ONNO NO dimer 5 B2 1789 1243 -546 1.439
ONNO NO dimer 6 B2 429 637 208 0.674
SNO Nitrogen oxide sulfide 3 A' 792 456 -336 1.738
NSO sulfinyl amidogen 1 A' 1202 848 -354 1.417
NSO sulfinyl amidogen 2 A' 1010 517 -493 1.954
C2H3NO Nitrosoethylene 11 A' 490 318 -172 1.540
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2092 471 0.775
NH2NN+ hydrazoic acid, protonated 6 A' 489 374 -115 1.307
BrONO2 Bromine nitrate 2 A' 1288 1008 -280 1.278
C5H6 Propellane 9 A2" 615 479 -136 1.283
CHFCl Chlorofluoromethyl radical 6 A 540 328 -212 1.644
ClOF3 Chlorine trifluoride oxide 1 A' 1222 922 -300 1.326
ClOF3 Chlorine trifluoride oxide 2 A' 694 412 -282 1.686
ClOF3 Chlorine trifluoride oxide 3 A' 489 350 -139 1.399
ClOF3 Chlorine trifluoride oxide 4 A' 482 262 -220 1.842
ClOF3 Chlorine trifluoride oxide 5 A' 319 169 -150 1.886
ClOF3 Chlorine trifluoride oxide 6 A' 224 52 -172 4.332
ClOF3 Chlorine trifluoride oxide 8 A" 499 295 -204 1.692
ClOF3 Chlorine trifluoride oxide 9 A" 412 160 -252 2.571
H2OH2O water dimer 6 A' 311 522 211 0.596
H2OH2O water dimer 7 A' 143 279 136 0.513
H2OH2O water dimer 8 A' 103 205 102 0.502
H2OH2O water dimer 10 A" 523 836 313 0.625
H2OH2O water dimer 11 A" 108 218 110 0.495
S2N2 Disulfur dinitride 1 Ag 913 610 -303 1.496
S2N2 Disulfur dinitride 2 Ag 632 460 -172 1.373
S2N2 Disulfur dinitride 3 B1u 656 505 -151 1.299
S2N2 Disulfur dinitride 4 B2u 790 603 -186 1.309
S2N2 Disulfur dinitride 5 B3g 898 678 -220 1.324
S2N2 Disulfur dinitride 6 B3u 474 297 -176 1.593
SeBr2 Selenium dibromide 2 A1 105 79 -26 1.336
H3AlO3 Aluminum hydroxide 8 E' 655 500 -155 1.309
OPCl Phosphorus oxychloride 3 A' 492 222 -270 2.212
B5H9 pentaborane9 13 B1 240 613 373 0.391
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 441 -159 1.360
B5H9 pentaborane9 22 E 1409 1082 -327 1.303
AlCN Aluminum monocyanide 3 Π 132 249 117 0.530
BH3PH3 borane phosphine 5 A1 572 376 -196 1.520
B4H10 Tetraborane(10) 11 A1 785 551 -234 1.425
B4H10 Tetraborane(10) 12 A1 559 241 -318 2.321
B4H10 Tetraborane(10) 19 A2 662 410 -252 1.616
B4H10 Tetraborane(10) 36 B2 236 365 129 0.646
H3O+ hydronium cation 2 A1 954 425 -530 2.246
HSiCl Chlorosilylene 3 A' 523 408 -115 1.282
HSSSH trisulfane 5 A' 240 145 -95 1.659
HSSSH trisulfane 8 A" 480 380 -100 1.264
SF2 sulfur difluoride 2 A1 355 279 -76 1.271
SF5Cl sulfur chloropentafluoride 3 A1 603 441 -161 1.366
SF5Cl sulfur chloropentafluoride 4 A1 404 271 -133 1.490
SF5Cl sulfur chloropentafluoride 5 B1 504 337 -167 1.496
SF5Cl sulfur chloropentafluoride 9 E 592 395 -197 1.498
SF5Cl sulfur chloropentafluoride 10 E 441 283 -158 1.560
SF5Cl sulfur chloropentafluoride 11 E 273 153 -120 1.786
SiH2D2 silane-d2 6 B1 2183 1529 -654 1.428
SiH2D2 silane-d2 8 B2 1601 2116 515 0.757
SeF4 Selenium tetrafluoride 4 A1 156 116 -40 1.347
H2S2 Disulfane 3 A 515 401 -114 1.284
H2S2 Disulfane 4 torsion A 417 304 -113 1.373
PI3 Phosphorus triiodide 2 A1 111 86 -25 1.284
PI3 Phosphorus triiodide 4 E 79 60 -19 1.315
C4 Carbon tetramer 4 Πg 323 222 -101 1.456
C4 Carbon tetramer 5 Πu 160 126 -34 1.269
C3 carbon trimer 3 Πu 63 121 58 0.522
SiC2 Silicon dicarbide 3 B2 196 -139 -336 -1.410
Li2O dilithium oxide 3 Πu 112 68 -43 1.634
C3O Tricarbon monoxide 5 Π 109 176 67 0.618
N2O4 Dinitrogen tetroxide 5 B1u 1261 966 -295 1.305
N2O4 Dinitrogen tetroxide 9 B2u 265 159 -106 1.667
NO2+ Nitrogen dioxide cation 1 Σg 1397 1024 -373 1.364
NO2+ Nitrogen dioxide cation 2 Σu 2362 1856 -506 1.272
NO2+ Nitrogen dioxide cation 3 Πu 639 500 -139 1.277
NO2 Nitrogen dioxide 1 A1 1318 995 -323 1.325
OClO Chlorine dioxide 1 A1 946 658 -288 1.437
OClO Chlorine dioxide 2 A1 448 299 -149 1.497
OClO Chlorine dioxide 3 B2 1110 610 -500 1.820
SeF6 Selenium hexafluoride 5 T2g 405 318 -87 1.272
SeF6 Selenium hexafluoride 6 T2u 264 194 -70 1.361
SF4 Sulfur tetrafluoride 3 A1 532 408 -124 1.305
SF4 Sulfur tetrafluoride 4 A1 228 126 -102 1.816
SF4 Sulfur tetrafluoride 7 B1 353 280 -73 1.261
NF3 Nitrogen trifluoride 4 E 492 380 -112 1.296