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 HF/CEP-31G
Calculated values were scaled by 0.9014.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.457
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 227 -81 1.357
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 265 -117 1.444
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 637 -369 1.578
CH3OH Methyl alcohol 12 A" 200 290 90 0.689
C2H6O2S Dimethyl sulfone 18 B1 986 670 -316 1.471
C2H6O2S Dimethyl sulfone 13 A2 326 205 -121 1.588
C2H6O2S Dimethyl sulfone 9 A1 294 205 -89 1.432
C2H6O2S Dimethyl sulfone 8 A1 496 252 -244 1.966
C2H6O2S Dimethyl sulfone 7 A1 703 504 -199 1.395
C2H6O2S Dimethyl sulfone 6 A1 1013 653 -360 1.552
C2H6O2S Dimethyl sulfone 19 B1 396 235 -161 1.686
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.811
HCN+ hydrogen cyanide cation 2 Σ 1800 1237 -563 1.455
C2H6O2S Dimethyl sulfone 27 B2 465 264 -201 1.759
C2H4+ Ethylene cation 4 Au 84 332 248 0.253
CH3CH2NH2 Ethylamine 13 A' 773 572 -201 1.351
CH3SH+ Methanethiol cation 8 A' 687 498 -189 1.378
CHONH2 formamide 12 A" 289 497 209 0.580
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.927
C4H8S Thiophene, tetrahydro- 5 A 1464 2950 1486 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2946 1505 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2914 1593 0.453
C4H8S Thiophene, tetrahydro- 8 A 1276 2903 1627 0.440
C4H8S Thiophene, tetrahydro- 11 A 1023 1468 445 0.697
C4H8S Thiophene, tetrahydro- 12 A 888 1464 576 0.606
C4H8S Thiophene, tetrahydro- 13 A 829 1349 520 0.615
C4H8S Thiophene, tetrahydro- 14 A 822 1337 515 0.615
C4H8S Thiophene, tetrahydro- 15 A 678 1301 623 0.521
C4H8S Thiophene, tetrahydro- 16 A 472 1277 805 0.370
C4H8S Thiophene, tetrahydro- 17 A 290 1217 927 0.238
C5H8 Cyclopentene 18 A' 254 157 -97 1.619
C4H9N Pyrrolidine 36 A" 65 25 -40 2.581
C4H8 cyclobutane 6 A1 199 148 -51 1.343
C2H2N4 sym-tetrazine 18 B3u 254 383 129 0.662
N2H4 Hydrazine 12 B 966 676 -290 1.428
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.331
C6H4 Benzyne 24 B2 472 340 -132 1.388
C2H3NO3 Oxamic acid 21 A" 162 52 -110 3.127
HCNO fulminic acid 3 Σ 1254 817 -437 1.535
HCNO fulminic acid 5 Π 224 461 237 0.487
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
SiC silicon monocarbide 1 Σ 965 669 -296 1.442
C3O2 Carbon suboxide 7 Πu 61 158 97 0.386
CH3OC2H5 Ethane, methoxy- 29 A" 248 178 -70 1.393
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
CH3SSCH3 Disulfide, dimethyl 13 A 117 67 -50 1.754
H2CS- thioformaldehyde anion 4 B1 450 140 -310 3.207
CaO Calcium monoxide 1 Σ 732 450 -282 1.627
ZnO zinc monoxide 1 Σ 720 500 -220 1.439
SiF2+ Silicon difluoride cation 2 A1 350 241 -109 1.451
SiF2 Silicon difluoride 2 A1 278 209 -70 1.334
LiOH lithium hydroxide 3 Π 257 495 239 0.518
MgO magnesium oxide 1 Σ 785 542 -244 1.450
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C4H6O Cyclobutanone 20 B1 63 43 -20 1.455
C4H6O Cyclobutanone 13 A2 909 678 -231 1.341
C4N2 2-Butynedinitrile 7 Πg 263 150 -113 1.751
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.411
Si2H6 disilane 4 A1u 131 98 -33 1.340
C2H+ Ethynyl cation 3 Π 550 829 279 0.663
CN Cyano radical 1 Σ 2069 1479 -589 1.398
CH3 Methyl radical 2 A2" 606 436 -171 1.392
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 143 -121 1.848
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.633
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.339
SO2F2 Sulfuryl fluoride 1 A1 1269 734 -535 1.729
SO2F2 Sulfuryl fluoride 2 A1 848 524 -324 1.619
SO2F2 Sulfuryl fluoride 3 A1 544 318 -226 1.712
SO2F2 Sulfuryl fluoride 4 A1 385 226 -159 1.703
SO2F2 Sulfuryl fluoride 5 A2 388 221 -167 1.752
SO2F2 Sulfuryl fluoride 7 B1 539 274 -265 1.968
SO2F2 Sulfuryl fluoride 8 B2 1502 599 -903 2.509
SO2F2 Sulfuryl fluoride 9 B2 553 298 -255 1.853
H2CCCCH2 Butatriene 16 B3g 330 197 -133 1.678
C3H3 Propargyl radical 7 B1 490 359 -131 1.366
CH3SO2NH2 methanesulfonamide 11 A' 689 512 -177 1.345
CH3SO2NH2 methanesulfonamide 12 A' 533 297 -236 1.795
CH3SO2NH2 methanesulfonamide 13 A' 493 268 -225 1.843
CH3SO2NH2 methanesulfonamide 14 A' 318 219 -99 1.450
CH3SO2NH2 methanesulfonamide 20 A" 960 677 -283 1.418
CH3SO2NH2 methanesulfonamide 21 A" 429 280 -149 1.532
SF6 Sulfur Hexafluoride 4 T1u 616 415 -201 1.484
SF6 Sulfur Hexafluoride 5 T2g 525 351 -174 1.495
SF6 Sulfur Hexafluoride 6 T2u 347 243 -104 1.427
CH2OH Hydroxymethyl radical 9 A 234 347 113 0.674
HCCN cyanomethylene 5 Π 129 -381 -510 -0.338
SO2 Sulfur dioxide 3 B2 1362 960 -402 1.419
SO3 Sulfur trioxide 1 A1' 1065 673 -392 1.583
SO3 Sulfur trioxide 2 A2" 498 242 -256 2.060
SO3 Sulfur trioxide 3 E' 1391 724 -667 1.920
SO3 Sulfur trioxide 4 E' 530 279 -251 1.903
SeS- selenium monosulfide anion 1 Σ 469 286 -183 1.641
F2SO Thionyl Fluoride 6 A" 393 272 -121 1.444
F2SO Thionyl Fluoride 4 A' 378 280 -97 1.348
F2SO Thionyl Fluoride 3 A' 530 373 -158 1.423
F2SO Thionyl Fluoride 1 A' 1335 792 -543 1.687
H2O2 Hydrogen peroxide 4 A 371 40 -331 9.330
SOCl2 thionyl chloride 1 A' 1251 658 -593 1.900
H2SO4 Sulfuric acid 14 B 506 293 -213 1.729
H2SO4 Sulfuric acid 13 B 558 301 -257 1.855
H2SO4 Sulfuric acid 12 B 882 632 -250 1.395
H2SO4 Sulfuric acid 11 B 1157 734 -423 1.576
H2SO4 Sulfuric acid 7 A 379 220 -158 1.720
H2SO4 Sulfuric acid 6 A 422 293 -128 1.437
H2SO4 Sulfuric acid 5 A 548 339 -209 1.617
H2SO4 Sulfuric acid 4 A 831 516 -316 1.612
H2SO4 Sulfuric acid 3 A 1136 718 -418 1.582
NH3 Ammonia 2 A1 950 561 -389 1.693
PF5 Phosphorus pentafluoride 8 E" 520 383 -137 1.359
PF5 Phosphorus pentafluoride 7 E' 174 113 -61 1.533
SO2Cl2 Sulfuryl chloride 3 A1 408 240 -168 1.701
SO2Cl2 Sulfuryl chloride 4 A1 218 154 -64 1.418
SO2Cl2 Sulfuryl chloride 5 A2 282 177 -105 1.595
SO2Cl2 Sulfuryl chloride 7 B1 388 235 -153 1.648
SO2Cl2 Sulfuryl chloride 8 B2 1434 580 -854 2.472
SO2Cl2 Sulfuryl chloride 9 B2 362 225 -137 1.606
ClFO3 Perchloryl fluoride 6 E 405 24 -381 16.627
ClFO3 Perchloryl fluoride 5 E 589 42 -547 14.148
ClFO3 Perchloryl fluoride 4 E 1315 95 -1220 13.770
ClFO3 Perchloryl fluoride 3 A1 549 56 -493 9.835
ClFO3 Perchloryl fluoride 2 A1 715 65 -650 11.085
ClFO3 Perchloryl fluoride 1 A1 1061 752 -309 1.412
HClO4 perchloric acid 12 A" 191 -48 -239 -3.947
HClO4 perchloric acid 11 A" 408 39 -369 10.437
HClO4 perchloric acid 10 A" 576 191 -385 3.018
HClO4 perchloric acid 9 A" 1242 197 -1045 6.305
HClO4 perchloric acid 8 A' 405 41 -364 9.771
HClO4 perchloric acid 7 A' 548 62 -486 8.889
HClO4 perchloric acid 6 A' 569 88 -481 6.502
HClO4 perchloric acid 5 A' 711 134 -577 5.324
HClO4 perchloric acid 4 A' 1038 174 -864 5.957
HClO4 perchloric acid 3 A' 1180 688 -492 1.715
MgF2 Magnesium fluoride 3 Πu 165 118 -47 1.397
HSO3F Fluorosulfonic acid 3 A 1243 725 -518 1.716
HSO3F Fluorosulfonic acid 4 A 1150 714 -436 1.610
HSO3F Fluorosulfonic acid 5 A 896 612 -284 1.464
HSO3F Fluorosulfonic acid 6 A 823 516 -307 1.595
HSO3F Fluorosulfonic acid 7 A 562 328 -234 1.711
HSO3F Fluorosulfonic acid 8 A 551 308 -243 1.791
HSO3F Fluorosulfonic acid 9 A 518 293 -225 1.765
HSO3F Fluorosulfonic acid 10 A 409 270 -139 1.516
HSO3F Fluorosulfonic acid 11 A 390 225 -165 1.731
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.608
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.571
SO2Cl2 Sulfuryl chloride 1 A1 1205 527 -678 2.287
SO2Cl2 Sulfuryl chloride 2 A1 577 408 -169 1.414
CaBr Calcium monobromide 1 Σ 285 208 -77 1.370
N2O Nitrous oxide 2 Σ 1298 810 -488 1.602
N2O Nitrous oxide 3 Π 596 407 -189 1.464
FOOF Perfluoroperoxide 5 B 614 971 357 0.632
FOOF Perfluoroperoxide 2 A 630 956 326 0.659
Cl3PO Phosphoryl chloride 1 A1 1322 857 -465 1.542
SF4 Sulfur tetrafluoride 3 A1 532 393 -139 1.354
SF4 Sulfur tetrafluoride 4 A1 228 136 -92 1.677
Cl3PO Phosphoryl chloride 3 A1 266 200 -66 1.333
Cl3PO Phosphoryl chloride 5 E 333 240 -93 1.390
Cu2 Copper dimer 1 Σg 265 176 -88 1.499
PCl5 Phosphorus pentachloride 7 E' 100 68 -32 1.470
PCl5 Phosphorus pentachloride 8 E" 282 199 -83 1.414
CP Carbon monophosphide 1 Σ 1240 820 -420 1.512
OClO- Chlorine dioxide anion 1 A1 790 389 -401 2.030
OClO- Chlorine dioxide anion 2 A1 418 162 -256 2.575
OClO- Chlorine dioxide anion 3 B2 823 474 -349 1.738
OClO Chlorine dioxide 1 A1 946 619 -327 1.529
OClO Chlorine dioxide 2 A1 448 256 -192 1.750
S3 Sulfur trimer 2 A1 281 204 -77 1.378
OClO Chlorine dioxide 3 B2 1110 796 -314 1.395
BH3CO Borane carbonyl 4 A1 691 473 -218 1.462
NO Nitric oxide 1 Σ 1904 1055 -850 1.806
N2O4 Dinitrogen tetroxide 3 Ag 265 400 135 0.663
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 268 -161 1.599
Fe(CO)5 Iron pentacarbonyl 12 E' 543 405 -138 1.340
Fe(CO)5 Iron pentacarbonyl 13 E' 474 351 -124 1.353
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -35 -110 -2.104
Fe(CO)5 Iron pentacarbonyl 17 E" 375 266 -109 1.412
N2O4 Dinitrogen tetroxide 4 Au 82 45 -37 1.816
N2O3 Dinitrogen trioxide 6 A' 241 414 173 0.582
N2O3 Dinitrogen trioxide 7 A' 205 313 108 0.655
SF5 Sulfur pentafluoride 2 A1 633 411 -222 1.540
SF5 Sulfur pentafluoride 3 A1 554 324 -230 1.712
SF5 Sulfur pentafluoride 7 E 818 436 -382 1.874
SF5 Sulfur pentafluoride 8 E 525 286 -238 1.832
SF5 Sulfur pentafluoride 9 E 387 -329 -716 -1.176
SiF+ silicon monofluoride cation 1 Σ 1051 781 -269 1.345
VO Vanadium monoxide 1 Σ 1011 548 -463 1.846
Li2O dilithium oxide 3 Πu 112 195 83 0.572
FO Oxygen monofluoride 1 Σ 1053 2 -1051 673.507
S2Cl2 Disulfur dichloride 4 A 95 66 -29 1.446
C3 carbon trimer 3 Πu 63 335 271 0.189
MgOH magnesium hydroxide 3 Π 188 403 215 0.466
PO2 Phosphorus dioxide 1 A1 1076 781 -295 1.378
PO2 Phosphorus dioxide 3 B2 1328 803 -524 1.652
CaOH Calcium monohydroxide 3 Π 353 632 279 0.559
NCl nitrogen monochloride 1 Σ 828 13 -815 64.647
AlS Aluminum sulfide 1 Σ 617 377 -240 1.635
PS phosphorus sulfide 1 Σ 739 339 -400 2.177
S3- Sulfur trimer anion 3 B2 594 -240 -834 -2.480
SiH- silicon monohydride anion 1 Σ 2175 1592 -583 1.366
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 203 -211 2.038
F3PO Phosphoryl fluoride 1 A1 1417 998 -419 1.420
F3PO Phosphoryl fluoride 2 A1 873 651 -222 1.341
C3O Tricarbon monoxide 5 Π 109 256 147 0.426
F3PO Phosphoryl fluoride 5 E 482 334 -148 1.445
F3PO Phosphoryl fluoride 6 E 336 237 -99 1.415
NS Mononitrogen monosulfide 1 Σ 1219 407 -812 2.995
AlCl Aluminum monochloride 1 Σ 482 356 -126 1.355
PCl phosphorus chloride 1 Σ 551 399 -153 1.383
SF5Cl sulfur chloropentafluoride 5 B1 504 334 -170 1.507
SF5Cl sulfur chloropentafluoride 9 E 592 394 -198 1.503
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.486
SF5Cl sulfur chloropentafluoride 11 E 273 184 -89 1.485
AlP Aluminum monophosphide 1 Σ 457 286 -171 1.598
SSO Disulfur monoxide 1 A' 1166 852 -315 1.370
NBr nitrogen monobromide 1 Σ 692 12 -680 58.065
H3O+ hydronium cation 2 A1 954 652 -302 1.464
HNO Nitrosyl hydride 1 A' 2684 3116 433 0.861
PO Phosphorus monoxide 1 Σ 1233 590 -643 2.090
AlO Aluminum monoxide 1 Σ 979 615 -365 1.593
H2POH Phosphinous acid 9 A" 375 264 -111 1.422
HS2 Thiosulfeno radical 3 A' 596 418 -178 1.426
ClONO2 Chlorine nitrate 9 A" 124 85 -38 1.450
ClS2 Sulfur chloride 1 A' 662 416 -246 1.591
HNB hydrogen nitrogen boron 3 Π 433 622 190 0.695
SCl sulfur monochloride 1 Σ 577 292 -285 1.978
BrO Bromine monoxide 1 Σ 726 1 -725 707.000
PF+ phosphorus monofluoride cation 1 Σ 1053 783 -270 1.345
AsCl Arsenic monochloride 1 Σ 443 321 -122 1.379
Cl3- trichloride anion 2 Σu 327 237 -90 1.377
FSN Thiazyl fluoride 1 A' 1372 885 -487 1.551
CaS Calcium sulfide 1 Σ 462 309 -153 1.495
OBrO OBrO 1 A1 799 574 -225 1.392
OBrO OBrO 2 A1 312 221 -91 1.412
OPCl Phosphorus oxychloride 3 A' 492 263 -229 1.868
AlN Aluminum nitride 1 Σ 747 507 -239 1.472
S2N2 Disulfur dinitride 4 B2u 790 455 -335 1.735
S2N2 Disulfur dinitride 6 B3u 474 301 -173 1.576
H2OH2O water dimer 7 A' 143 209 66 0.684
H2OH2O water dimer 8 A' 103 184 81 0.559
H2OH2O water dimer 11 A" 108 185 77 0.583
F3- trifluoride anion 2 Σu 550 29 -521 18.717
ZnCH3 Zinc monomethyl 6 E 315 587 272 0.536
NNS Nitrogen sulfide 2 Σ 752 313 -439 2.406
ONONO Nitrosyl nitrite 9 B2 380 661 281 0.575
SiCl Clorosilylidyne 1 Σ 536 398 -137 1.345
Mg2 Magnesium diatomic 1 Σg 51 2 -49 24.966
ClSO Sulfur chloride oxide 1 A' 1163 596 -567 1.951
H2COO dioxymethyl 6 A' 908 451 -457 2.012
INO Nitrosyl iodide 2 A' 216 508 292 0.425
INO Nitrosyl iodide 3 A' 470 255 -215 1.845
ClONO chlorine nitrite 4 A' 406 617 211 0.658