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 HF/3-21G
Calculated values were scaled by 0.9056.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 174 -66 1.383
C4H10O Ethoxy ethane 20 A2 137 93 -44 1.471
C4H10O Ethoxy ethane 28 B1 126 93 -33 1.361
CH3CONH2 Acetamide 20 A 259 405 146 0.639
CH3OH Methyl alcohol 12 torsion A" 200 326 126 0.614
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 635 -371 1.585
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 275 -107 1.387
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 215 -93 1.431
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 199 -134 1.675
C2H6O2S Dimethyl sulfone 8 A1 496 371 -125 1.338
C2H6O2S Dimethyl sulfone 13 A2 326 210 -116 1.556
C2H6O2S Dimethyl sulfone 19 B1 396 271 -125 1.463
C2H6O2S Dimethyl sulfone 20 B1 262 161 -101 1.625
C2H6O2S Dimethyl sulfone 27 B2 465 308 -157 1.511
C2H4+ Ethylene cation 4 torsion Au 84 249 165 0.338
CH3SH+ Methanethiol cation 8 A' 687 459 -228 1.496
CH2I2 Diiodomethane 3 A1 704 459 -245 1.533
CH2I2 Diiodomethane 4 A1 285 116 -169 2.447
CHONH2 formamide 12 torsion A" 289 496 208 0.582
CH3SCH3+ dimethyl sulfide cation 6 A1 678 489 -189 1.385
CH3SCH3+ dimethyl sulfide cation 15 B1 172 100 -72 1.715
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
CH3COCH2CH3 2-Butanone 33 torsion A" 87 51 -36 1.704
C3H6O 2-Propen-1-ol 24 A 188 93 -95 2.018
CH2ClCHO chloroacetaldehyde 15 torsion A 27 73 46 0.369
CH2ClCHO chloroacetaldehyde 15 A" 59 143 84 0.413
C2H2O2 Ethanedial 7 torsion Au 127 191 64 0.664
CHSNH2 thioformamide 12 A" 393 576 183 0.683
C3F6 hexafluoropropene 21 A" 60 16 -44 3.638
C5H8 Cyclopentene 18 torsion A' 254 115 -139 2.213
KCN Potassium cyanide 3 A' 139 30 -109 4.577
C2H2N4 sym-tetrazine 13 B2u 883 632 -251 1.397
C2H2N4 sym-tetrazine 18 B3u 254 390 136 0.651
CH2NN diazomethane 6 B1 406 582 176 0.697
SiC silicon monocarbide 1 Σ 953 702 -251 1.358
C4H6O2 2,3-Butanedione 16 torsion Au 48 71 23 0.679
C4H6O2 2,3-Butanedione 21 torsion Bg 240 100 -140 2.406
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 965 -426 1.441
C2N2 Cyanogen 4 Πg 503 731 228 0.689
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C2H3NO3 Oxamic acid 21 A" 162 102 -60 1.582
C3O2 Carbon suboxide 7 Πu 61 140 79 0.437
HCNO fulminic acid 3 Σ 1254 729 -525 1.721
HCNO fulminic acid 4 Π 537 797 260 0.674
HCNO fulminic acid 5 torsion Π 224 482 258 0.465
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 755 -2323 4.076
C5H8 1,4-Pentadiene 16 A 137 304 167 0.451
HCCBr bromoacetylene 4 Π 618 986 368 0.627
HCCBr bromoacetylene 5 Π 295 442 147 0.668
HCCCl Chloroacetylene 4 Π 604 949 345 0.636
P(CH3)3 trimethylphosphine 22 E 259 181 -78 1.431
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 69 -48 1.691
C2F2 difluoroacetylene 4 Πg 270 462 192 0.585
H2CS- thioformaldehyde anion 4 B1 450 -71 -521 -6.298
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 653 316 0.516
C4N2 2-Butynedinitrile 6 Πg 504 892 388 0.565
CaO Calcium monoxide 1 Σ 723 271 -451 2.663
GeO2 Germanium dioxide 3 Πu 196 -11 -207 -17.076
LiOH lithium hydroxide 3 Π 257 424 167 0.605
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.463
CFCl2 dichlorofluoromethyl radical 2 A' 747 520 -227 1.436
C2H5 Ethyl radical 9 A' 528 396 -132 1.332
HCCl Chloromethylene 3 A' 812 572 -240 1.420
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
CH3 Methyl radical 2 torsion A2" 606 384 -223 1.581
CH2OH Hydroxymethyl radical 9 torsion A 234 351 117 0.667
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 850 -286 1.337
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 128 -136 2.069
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 90 -268 3.988
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 357 114 0.680
HCCN cyanomethylene 5 Π 129 301 172 0.428
SO2F2 Sulfuryl fluoride 5 A2 388 290 -98 1.339
SO2F2 Sulfuryl fluoride 7 B1 539 375 -164 1.436
SO2F2 Sulfuryl fluoride 8 B2 1502 1053 -449 1.426
SO2F2 Sulfuryl fluoride 9 B2 553 410 -143 1.350
CH3SO2NH2 methanesulfonamide 12 A' 533 390 -143 1.368
CH3SO2NH2 methanesulfonamide 13 A' 493 345 -148 1.428
CH3SO2NH2 methanesulfonamide 21 A" 429 316 -113 1.358
HO2 Hydroperoxy radical 3 A' 1098 763 -335 1.439
CCl carbon monochloride 1 Σ 866 564 -302 1.536
CBr Carbon monobromide 1 Σ 720 535 -186 1.347
CH2CHO Vinyloxy radical 11 A" 557 817 260 0.682
CH2Cl chloromethyl radical 4 B1 402 -336 -738 -1.195
HCP+ Phosphaethyne cation 2 Σ 1282 890 -392 1.441
HCP+ Phosphaethyne cation 3 Π 718 533 -184 1.346
SO3 Sulfur trioxide 2 A2" 498 319 -179 1.561
SO3 Sulfur trioxide 3 E' 1391 1043 -348 1.333
SO3 Sulfur trioxide 4 E' 530 398 -132 1.331
SeS- selenium monosulfide anion 1 Σ 466 281 -185 1.658
C2Cl2 dichloroacetylene 4 Πg 333 715 382 0.466
HClO4 perchloric acid 3 A' 1180 701 -479 1.682
HClO4 perchloric acid 4 A' 1038 175 -863 5.932
HClO4 perchloric acid 5 A' 711 123 -588 5.767
HClO4 perchloric acid 6 A' 569 101 -468 5.641
HClO4 perchloric acid 7 A' 548 65 -483 8.459
HClO4 perchloric acid 8 A' 405 34 -371 12.084
HClO4 perchloric acid 9 A" 1242 216 -1026 5.753
HClO4 perchloric acid 10 A" 576 138 -438 4.183
HClO4 perchloric acid 11 A" 408 18 -390 23.272
HClO4 perchloric acid 12 A" 191 -205 -396 -0.931
ClFO3 Perchloryl fluoride 1 A1 1061 794 -267 1.336
ClFO3 Perchloryl fluoride 2 A1 715 101 -614 7.100
ClFO3 Perchloryl fluoride 3 A1 549 63 -486 8.733
ClFO3 Perchloryl fluoride 4 E 1315 133 -1182 9.884
ClFO3 Perchloryl fluoride 5 E 589 92 -497 6.374
ClFO3 Perchloryl fluoride 6 E 405 36 -369 11.287
SiO2 silicon dioxide 3 Πu 273 143 -129 1.902
H2SO4 Sulfuric acid 13 B 558 406 -152 1.376
H2SO4 Sulfuric acid 14 B 506 359 -147 1.411
SOCl2 thionyl chloride 3 A' 344 258 -86 1.333
SOCl2 thionyl chloride 4 A' 194 141 -53 1.375
SOCl2 thionyl chloride 6 A" 284 203 -81 1.401
H2O2 Hydrogen peroxide 4 torsion A 371 81 -290 4.597
HN3 hydrogen azide 4 A' 1151 835 -315 1.378
HN3+ Hydrazoic acid cation 4 A' 850 416 -434 2.042
FOOF Perfluoroperoxide 2 A 630 955 325 0.660
FOOF Perfluoroperoxide 4 torsion A 202 124 -78 1.630
FOOF Perfluoroperoxide 5 B 614 1078 464 0.570
SF4 Sulfur tetrafluoride 4 A1 228 145 -83 1.568
HSO3F Fluorosulfonic acid 8 A 551 397 -154 1.386
HSO3F Fluorosulfonic acid 9 A 518 382 -136 1.355
HSO3F Fluorosulfonic acid 11 A 390 292 -98 1.334
FNO3 Fluorine nitrate 9 torsion A" 152 111 -41 1.372
CaBr2 Calcium dibromide 3 Πu 72 43 -29 1.674
HOCl+ hypochlorous acid cation 3 A' 830 500 -330 1.661
SO2Cl2 Sulfuryl chloride 1 A1 1205 799 -406 1.509
SO2Cl2 Sulfuryl chloride 3 A1 408 286 -122 1.426
SO2Cl2 Sulfuryl chloride 4 A1 218 144 -74 1.519
SO2Cl2 Sulfuryl chloride 5 A2 282 170 -112 1.656
SO2Cl2 Sulfuryl chloride 7 B1 388 247 -141 1.574
SO2Cl2 Sulfuryl chloride 8 B2 1434 944 -490 1.520
SO2Cl2 Sulfuryl chloride 9 B2 362 232 -130 1.560
N2O Nitrous oxide 2 Σ 1285 742 -543 1.732
ClSSCl Disulfur dichloride 3 A 202 144 -58 1.405
ClSSCl Disulfur dichloride 4 torsion A 95 58 -37 1.646
ClSSCl Disulfur dichloride 6 B 244 182 -62 1.343
Cl3PO Phosphoryl chloride 2 A1 481 362 -119 1.329
Cl3PO Phosphoryl chloride 3 A1 266 200 -66 1.331
PCl5 Phosphorus pentachloride 1 A1' 394 295 -99 1.334
PCl5 Phosphorus pentachloride 4 A2" 299 222 -77 1.346
PCl5 Phosphorus pentachloride 6 E' 273 197 -76 1.384
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.635
PCl5 Phosphorus pentachloride 8 E" 282 192 -90 1.472
O3 Ozone 3 B2 1042 713 -329 1.461
OClO- Chlorine dioxide anion 1 A1 790 317 -473 2.494
OClO- Chlorine dioxide anion 2 A1 418 139 -279 3.006
OClO- Chlorine dioxide anion 3 B2 823 416 -407 1.979
OClO Chlorine dioxide 1 A1 946 594 -351 1.591
OClO Chlorine dioxide 2 A1 448 269 -179 1.665
OClO Chlorine dioxide 3 B2 1110 823 -287 1.349
NO Nitric oxide 1 Σ 1876 683 -1193 2.747
NO2 Nitrogen dioxide 3 B2 1618 1135 -483 1.425
S8 Octasulfur 2 A1 218 162 -56 1.345
S8 Octasulfur 9 E2 56 39 -17 1.450
S8 Octasulfur 11 E3 248 179 -69 1.385
N2O4 Dinitrogen tetroxide 3 Ag 265 393 128 0.674
N2O3 Dinitrogen trioxide 6 A' 241 379 138 0.636
N2O3 Dinitrogen trioxide 9 torsion A" 63 144 81 0.436
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.349
SF5 Sulfur pentafluoride 9 E 387 242 -145 1.599
C3O Tricarbon monoxide 5 Π 109 211 102 0.517
NS Mononitrogen monosulfide 1 Σ 1204 379 -826 3.181
SiN Silicon nitride 1 Σ 1138 438 -701 2.601
NaO2 Sodium superoxide 3 B2 333 1034 701 0.322
VO Vanadium monoxide 1 Σ 1002 639 -362 1.567
FO Oxygen monofluoride 1 Σ 1033 110 -923 9.421
SiC2 Silicon dicarbide 3 B2 196 -334 -530 -0.589
C3 carbon trimer 3 Πu 63 260 197 0.244
LiO2 Lithium dioxide 3 B2 509 -654 -1162 -0.779
TiO Titanium monoxide 1 Σ 1000 737 -263 1.358
MgOH magnesium hydroxide 3 torsion Π 188 360 172 0.523
NCl nitrogen monochloride 1 Σ 817 100 -717 8.173
AlS Aluminum sulfide 1 Σ 610 401 -209 1.522
CP Carbon monophosphide 1 Σ 1226 831 -396 1.476
S3- Sulfur trimer anion 3 B2 594 -277 -871 -2.147
S3 Sulfur trimer 2 A1 281 194 -87 1.445
S3 Sulfur trimer 3 B2 680 445 -235 1.528
SeBr Selenium monobromide 1 Σ 316 192 -124 1.645
BH3CO Borane carbonyl 4 A1 691 509 -182 1.359
Be(OH)2 Beryllium hydroxide 8 B 456 301 -155 1.515
NI3 Nitrogen triiodide 1 A1 279 195 -84 1.428
NI3 Nitrogen triiodide 2 A1 146 96 -50 1.515
NI3 Nitrogen triiodide 3 E 354 752 398 0.471
ClNO2 Nitryl chloride 5 B2 1684 1263 -421 1.334
H2S2 Disulfane 4 torsion A 417 305 -112 1.367
FSSF Difluorodisulfane 2 A 615 394 -221 1.561
FSSF Difluorodisulfane 3 A 301 188 -113 1.601
FSSF Difluorodisulfane 4 torsion A 183 110 -73 1.669
FSSF Difluorodisulfane 6 B 320 226 -94 1.418
XeF4 Xenon tetrafluoride 5 B2u 216 163 -53 1.326
XeF4 Xenon tetrafluoride 7 Eu 161 83 -78 1.933
SiH2D2 silane-d2 6 B1 2183 1495 -688 1.460
SiH2D2 silane-d2 8 B2 1601 2069 468 0.774
SF5Cl sulfur chloropentafluoride 10 E 441 331 -110 1.333
SF5Cl sulfur chloropentafluoride 11 E 273 189 -84 1.442
HSSSH trisulfane 5 A' 240 160 -80 1.498
HOClO Chlorous acid 3 A 978 704 -274 1.389
HOClO Chlorous acid 4 A 592 407 -184 1.452
HSiCl Chlorosilylene 3 A' 523 393 -129 1.329
SiCl Clorosilylidyne 1 Σ 531 393 -139 1.353
NBr nitrogen monobromide 1 Σ 682 69 -613 9.829
H3O+ hydronium cation 2 A1 954 515 -440 1.854
ZnH2 Zinc hydride 3 Πu 633 272 -361 2.326
PO Phosphorus monoxide 1 Σ 1220 738 -482 1.653
HS2 Thiosulfeno radical 3 A' 596 309 -287 1.927
ClONO2 Chlorine nitrate 9 torsion A" 124 91 -33 1.366
IO Iodine monoxide 1 Σ 681 45 -636 15.082
SiBr Silicon monobromide 1 Σ 421 316 -105 1.332
ClO Monochlorine monoxide 1 Σ 843 73 -769 11.528
SCl sulfur monochloride 1 Σ 577 82 -495 7.063
BrO Bromine monoxide 1 Σ 716 54 -662 13.339
BrO+ Bromine monoxide cation 1 Σ 840 325 -515 2.584
PCl phosphorus chloride 1 Σ 547 366 -181 1.496
AsCl Arsenic monochloride 1 Σ 439 324 -115 1.356
B4H10 Tetraborane(10) 11 A1 785 487 -298 1.613
B4H10 Tetraborane(10) 12 A1 559 238 -321 2.346
B4H10 Tetraborane(10) 18 A2 737 546 -191 1.350
B4H10 Tetraborane(10) 19 A2 662 390 -272 1.698
FSN Thiazyl fluoride 1 A' 1372 906 -466 1.515
BH3PH3 borane phosphine 5 A1 572 207 -365 2.757
BH3PH3 borane phosphine 12 E 447 314 -133 1.425
AlCN Aluminum monocyanide 3 Π 132 271 139 0.487
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 18 B2 600 417 -183 1.438
BBr Boron monobromide 1 Σ 677 493 -185 1.375
CaS Calcium sulfide 1 Σ 459 309 -149 1.483
BCl boron monochloride 1 Σ 829 611 -218 1.357
AlP Aluminum monophosphide 1 Σ 457 316 -141 1.448
SSO Disulfur monoxide 2 A' 679 425 -254 1.597
SSO Disulfur monoxide 3 A' 380 277 -103 1.372
OPCl Phosphorus oxychloride 3 A' 492 244 -248 2.019
H3AlO3 Aluminum hydroxide 8 E' 655 392 -263 1.670
AlN Aluminum nitride 1 Σ 747 556 -191 1.343
S2N2 Disulfur dinitride 4 B2u 790 498 -291 1.584
S2N2 Disulfur dinitride 6 B3u 474 305 -169 1.556
H2OH2O water dimer 7 A' 143 222 79 0.645
H2OH2O water dimer 8 A' 103 182 79 0.566
H2OH2O water dimer 10 A" 523 753 230 0.694
H2OH2O water dimer 11 A" 108 185 77 0.582
H2OH2O water dimer 12 A" 88 137 49 0.642
H2POH Phosphinous acid 9 A" 375 243 -132 1.543
H2NN Isodiazene 5 B2 2805 3288 484 0.853
Mg2 Magnesium diatomic 1 Σg 48 347 299 0.138
SF3 Sulfur trifluoride 5 A" 682 387 -295 1.762
CHFCl Chlorofluoromethyl radical 6 A 540 335 -205 1.611
C5H6 Propellane 9 A2" 615 388 -227 1.586
Si2H2 disilyne 6 B2 1100 808 -292 1.362
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
NH2NN+ hydrazoic acid, protonated 6 A' 489 334 -155 1.464
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2311 690 0.701
ClSO Sulfur chloride oxide 1 A' 1163 758 -405 1.535
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.461
H2COO Dioxymethyl radical 6 A' 908 509 -399 1.785
NNS Nitrogen sulfide 2 Σ 752 388 -364 1.937
SNO Nitrogen oxide sulfide 3 A' 792 365 -427 2.168
ONNO NO dimer 2 A1 239 549 309 0.436
ONNO NO dimer 3 A1 135 356 222 0.378
ONNO NO dimer 6 B2 429 808 379 0.531
INO Nitrosyl iodide 2 A' 216 528 312 0.409
INO Nitrosyl iodide 3 A' 470 251 -219 1.870
SSCl2 Thiothionyl chloride 1 A' 699 386 -313 1.811
SSCl2 Thiothionyl chloride 2 A' 403 282 -121 1.430
AlNC Aluminum isocyanide 3 Π 100 224 124 0.446
SFCl Sulfur chloride fluoride 3 A' 277 203 -74 1.364
ClONO chlorine nitrite 4 A' 406 633 227 0.641
HSO3 Hydroxysulfonyl radical 3 A 1296 818 -478 1.585
HSO3 Hydroxysulfonyl radical 4 A 1097 777 -321 1.413
ONONO Nitrosyl nitrite 9 B2 380 646 266 0.589
NSO sulfinyl amidogen 2 A' 1010 714 -296 1.415