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-121G
Calculated values were scaled by 0.9125.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COCH3 Acetone 12 A2 77 20 -57 3.906
C2H6O2S Dimethyl sulfone 27 B2 465 274 -191 1.694
C2H6O2S Dimethyl sulfone 20 B1 262 154 -108 1.703
C2H6O2S Dimethyl sulfone 19 B1 396 243 -153 1.630
C2H6O2S Dimethyl sulfone 18 B1 986 707 -279 1.394
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.570
C2H6O2S Dimethyl sulfone 9 A1 294 209 -85 1.408
C2H6O2S Dimethyl sulfone 8 A1 496 270 -226 1.836
C2H6O2S Dimethyl sulfone 7 A1 703 527 -176 1.333
C2H6O2S Dimethyl sulfone 6 A1 1013 668 -345 1.517
HCN+ hydrogen cyanide cation 2 Σ 1800 1244 -556 1.446
CH3OH Methyl alcohol 12 A" 200 303 103 0.660
C2H4+ Ethylene cation 4 Au 84 292 208 0.288
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.452
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 230 -78 1.341
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 270 -112 1.413
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 649 -357 1.551
CH3SH+ Methanethiol cation 8 A' 687 519 -168 1.324
C3H4O2 β–Propiolactone 21 A" 113 166 53 0.681
CHONH2 formamide 12 A" 289 495 206 0.584
HNCO Isocyanic acid 5 A' 577 255 -322 2.264
CH3COOCH3 methyl acetate 27 A" 110 82 -28 1.338
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.906
C5H12 Pentane 23 A2 131 95 -36 1.384
C4H8S Thiophene, tetrahydro- 17 A 290 1232 942 0.235
C4H8S Thiophene, tetrahydro- 16 A 472 1287 815 0.367
C4H8S Thiophene, tetrahydro- 15 A 678 1309 631 0.518
C4H8S Thiophene, tetrahydro- 14 A 822 1349 527 0.610
C4H8S Thiophene, tetrahydro- 13 A 829 1360 531 0.609
C4H8S Thiophene, tetrahydro- 12 A 888 1477 589 0.601
C4H8S Thiophene, tetrahydro- 11 A 1023 1482 459 0.690
C4H8S Thiophene, tetrahydro- 8 A 1276 2885 1609 0.442
C4H8S Thiophene, tetrahydro- 7 A 1321 2893 1572 0.457
C4H8S Thiophene, tetrahydro- 6 A 1441 2930 1489 0.492
C4H8S Thiophene, tetrahydro- 5 A 1464 2935 1471 0.499
C5H8 Cyclopentene 18 A' 254 122 -132 2.081
C4H9N Pyrrolidine 36 A" 65 23 -42 2.804
C2H2N4 sym-tetrazine 18 B3u 254 383 129 0.664
SiC silicon monocarbide 1 Σ 965 669 -296 1.442
C2H3NO3 Oxamic acid 21 A" 162 47 -115 3.417
HCNO fulminic acid 3 Σ 1254 853 -401 1.470
HCNO fulminic acid 5 Π 224 442 218 0.507
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C4H2 Diacetylene 8 Πu 630 1027 397 0.614
C4H2 Diacetylene 7 Πg 482 744 262 0.648
C4H2 Diacetylene 6 Πg 627 1433 806 0.437
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.329
C3O2 Carbon suboxide 7 Πu 61 169 108 0.360
CH3OC2H5 Ethane, methoxy- 29 A" 248 180 -68 1.379
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.612
C2F2 difluoroacetylene 4 Πg 270 460 190 0.587
CaO Calcium monoxide 1 Σ 732 459 -273 1.594
MgO magnesium oxide 1 Σ 785 553 -232 1.419
LiOH lithium hydroxide 3 Π 257 490 233 0.524
ZnO zinc monoxide 1 Σ 720 509 -211 1.415
SiF2+ Silicon difluoride cation 2 A1 350 237 -113 1.476
SiF2 Silicon difluoride 2 A1 278 210 -68 1.326
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
GeH3CH3 methyl germane 6 A2 157 111 -46 1.416
C4H6O Cyclobutanone 13 A2 909 691 -218 1.316
HCCCN Cyanoacetylene 5 Π 663 951 288 0.697
CH3SiH3 methyl silane 6 A2 187 132 -55 1.414
H2CS- thioformaldehyde anion 4 B1 450 95 -355 4.757
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 118 -53 1.446
CN Cyano radical 1 Σ 2069 1497 -572 1.382
SF6 Sulfur Hexafluoride 4 T1u 616 419 -197 1.470
SF6 Sulfur Hexafluoride 5 T2g 525 349 -176 1.503
SF6 Sulfur Hexafluoride 6 T2u 347 243 -104 1.430
CH3 Methyl radical 2 A2" 606 427 -179 1.419
HCCN cyanomethylene 5 Π 129 -289 -418 -0.446
CH2OH Hydroxymethyl radical 9 A 234 353 119 0.662
SO2F2 Sulfuryl fluoride 1 A1 1269 759 -510 1.672
SO2F2 Sulfuryl fluoride 2 A1 848 563 -285 1.507
SO2F2 Sulfuryl fluoride 3 A1 544 331 -213 1.646
SO2F2 Sulfuryl fluoride 4 A1 385 239 -146 1.608
SO2F2 Sulfuryl fluoride 5 A2 388 228 -160 1.704
SO2F2 Sulfuryl fluoride 7 B1 539 294 -245 1.835
SO2F2 Sulfuryl fluoride 8 B2 1502 662 -840 2.269
SO2F2 Sulfuryl fluoride 9 B2 553 318 -235 1.739
C2H+ Ethynyl cation 3 Π 550 842 292 0.653
C4H9N Cyclobutylamine 21 A' 174 127 -47 1.374
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 136 -128 1.942
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 94 -264 3.792
CH3SO2NH2 methanesulfonamide 12 A' 533 309 -224 1.728
CH3SO2NH2 methanesulfonamide 13 A' 493 279 -214 1.765
CH3SO2NH2 methanesulfonamide 14 A' 318 224 -94 1.418
CH3SO2NH2 methanesulfonamide 20 A" 960 713 -247 1.346
CH3SO2NH2 methanesulfonamide 21 A" 429 284 -145 1.512
CHCl2 dichloromethyl radical 4 A' 190 273 83 0.695
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.382
SO3 Sulfur trioxide 1 A1' 1065 695 -370 1.533
SO3 Sulfur trioxide 2 A2" 498 261 -237 1.909
SO3 Sulfur trioxide 3 E' 1391 773 -618 1.799
SO3 Sulfur trioxide 4 E' 530 300 -230 1.764
SeS- selenium monosulfide anion 1 Σ 469 285 -184 1.643
ClFO3 Perchloryl fluoride 1 A1 1061 767 -294 1.383
ClFO3 Perchloryl fluoride 2 A1 715 73 -642 9.749
ClFO3 Perchloryl fluoride 3 A1 549 62 -487 8.796
ClFO3 Perchloryl fluoride 4 E 1315 105 -1210 12.580
ClFO3 Perchloryl fluoride 5 E 589 51 -538 11.478
ClFO3 Perchloryl fluoride 6 E 405 31 -374 13.055
PF5 Phosphorus pentafluoride 6 E' 533 405 -128 1.315
PF5 Phosphorus pentafluoride 7 E' 174 121 -53 1.434
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.350
HClO4 perchloric acid 12 A" 191 -39 -230 -4.842
HClO4 perchloric acid 11 A" 408 44 -364 9.242
HClO4 perchloric acid 10 A" 576 203 -373 2.841
HClO4 perchloric acid 9 A" 1242 209 -1033 5.950
HClO4 perchloric acid 8 A' 405 36 -369 11.357
HClO4 perchloric acid 7 A' 548 65 -483 8.392
HClO4 perchloric acid 6 A' 569 94 -475 6.052
HClO4 perchloric acid 5 A' 711 139 -572 5.101
HClO4 perchloric acid 4 A' 1038 182 -856 5.700
HClO4 perchloric acid 3 A' 1180 699 -481 1.689
NH3 Ammonia 2 A1 950 656 -294 1.447
H2SO4 Sulfuric acid 3 A 1136 739 -396 1.536
H2SO4 Sulfuric acid 4 A 831 551 -280 1.509
H2SO4 Sulfuric acid 5 A 548 350 -198 1.566
H2SO4 Sulfuric acid 6 A 422 306 -115 1.377
H2SO4 Sulfuric acid 7 A 379 234 -145 1.619
H2SO4 Sulfuric acid 11 B 1157 751 -406 1.540
H2SO4 Sulfuric acid 13 B 558 318 -240 1.753
H2SO4 Sulfuric acid 14 B 506 312 -194 1.621
SOCl2 thionyl chloride 1 A' 1251 698 -553 1.793
H2O2 Hydrogen peroxide 4 A 371 119 -252 3.107
MgF2 Magnesium fluoride 3 Πu 165 125 -40 1.325
F2SO Thionyl Fluoride 1 A' 1335 825 -510 1.618
F2SO Thionyl Fluoride 3 A' 530 382 -148 1.388
F2SO Thionyl Fluoride 4 A' 378 281 -97 1.343
F2SO Thionyl Fluoride 6 A" 393 277 -116 1.417
FOOF Perfluoroperoxide 2 A 630 960 330 0.657
FOOF Perfluoroperoxide 5 B 614 977 363 0.629
SF4 Sulfur tetrafluoride 3 A1 532 397 -135 1.341
SF4 Sulfur tetrafluoride 4 A1 228 135 -93 1.690
HSO3F Fluorosulfonic acid 3 A 1243 746 -497 1.666
HSO3F Fluorosulfonic acid 4 A 1150 733 -417 1.568
HSO3F Fluorosulfonic acid 5 A 896 670 -226 1.337
HSO3F Fluorosulfonic acid 6 A 823 555 -268 1.482
HSO3F Fluorosulfonic acid 7 A 562 342 -220 1.643
HSO3F Fluorosulfonic acid 8 A 551 322 -229 1.709
HSO3F Fluorosulfonic acid 9 A 518 311 -207 1.665
HSO3F Fluorosulfonic acid 10 A 409 287 -122 1.425
HSO3F Fluorosulfonic acid 11 A 390 239 -151 1.630
FNO3 Fluorine nitrate 9 A" 152 99 -53 1.530
SO2Cl2 Sulfuryl chloride 1 A1 1205 570 -635 2.113
SO2Cl2 Sulfuryl chloride 2 A1 577 415 -162 1.390
SO2Cl2 Sulfuryl chloride 3 A1 408 254 -154 1.603
SO2Cl2 Sulfuryl chloride 4 A1 218 153 -65 1.428
SO2Cl2 Sulfuryl chloride 5 A2 282 183 -99 1.543
SO2Cl2 Sulfuryl chloride 7 B1 388 246 -142 1.575
SO2Cl2 Sulfuryl chloride 8 B2 1434 636 -798 2.255
SO2Cl2 Sulfuryl chloride 9 B2 362 231 -131 1.564
CaBr Calcium monobromide 1 Σ 285 211 -74 1.353
N2O Nitrous oxide 2 Σ 1298 854 -444 1.520
N2O Nitrous oxide 3 Π 596 392 -205 1.523
Cl3PO Phosphoryl chloride 1 A1 1322 880 -442 1.502
Cl3PO Phosphoryl chloride 5 E 333 246 -87 1.355
OClO- Chlorine dioxide anion 1 A1 790 396 -394 1.997
OClO- Chlorine dioxide anion 2 A1 418 170 -248 2.465
OClO- Chlorine dioxide anion 3 B2 823 486 -337 1.693
OClO Chlorine dioxide 1 A1 946 627 -319 1.508
OClO Chlorine dioxide 2 A1 448 263 -185 1.701
OClO Chlorine dioxide 3 B2 1110 807 -303 1.376
SiF+ silicon monofluoride cation 1 Σ 1051 790 -261 1.330
NS Mononitrogen monosulfide 1 Σ 1219 405 -813 3.006
FO Oxygen monofluoride 1 Σ 1053 2 -1051 661.425
PO2 Phosphorus dioxide 1 A1 1076 791 -285 1.360
PO2 Phosphorus dioxide 3 B2 1328 869 -459 1.528
CaOH Calcium monohydroxide 3 Π 353 621 268 0.569
Cu2 Copper dimer 1 Σg 265 179 -86 1.481
NCl nitrogen monochloride 1 Σ 828 12 -816 69.805
AlS Aluminum sulfide 1 Σ 617 382 -235 1.616
PS phosphorus sulfide 1 Σ 739 344 -395 2.147
CP Carbon monophosphide 1 Σ 1240 820 -420 1.512
S3- Sulfur trimer anion 3 B2 594 -217 -811 -2.737
S3 Sulfur trimer 2 A1 281 206 -75 1.362
F3PO Phosphoryl fluoride 1 A1 1417 1019 -398 1.391
F3PO Phosphoryl fluoride 2 A1 873 662 -211 1.318
F3PO Phosphoryl fluoride 5 E 482 341 -141 1.415
F3PO Phosphoryl fluoride 6 E 336 242 -94 1.388
AlCl Aluminum monochloride 1 Σ 482 356 -125 1.352
SiH- silicon monohydride anion 1 Σ 2175 1599 -576 1.360
SiCl Clorosilylidyne 1 Σ 536 401 -135 1.336
Fe(CO)5 Iron pentacarbonyl 17 E" 375 264 -111 1.420
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -35 -110 -2.107
Fe(CO)5 Iron pentacarbonyl 13 E' 474 351 -123 1.351
Fe(CO)5 Iron pentacarbonyl 12 E' 543 408 -134 1.329
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 269 -160 1.593
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 204 -209 2.022
BH3CO Borane carbonyl 4 A1 691 489 -202 1.412
C4 Carbon tetramer 4 Πg 323 481 158 0.672
C3 carbon trimer 3 Πu 63 373 309 0.170
Li2O dilithium oxide 3 Πu 112 180 68 0.621
VO Vanadium monoxide 1 Σ 1011 552 -459 1.832
C3O Tricarbon monoxide 5 Π 109 271 162 0.402
SF5 Sulfur pentafluoride 9 E 387 -246 -634 -1.571
SF5 Sulfur pentafluoride 8 E 525 289 -235 1.813
SF5 Sulfur pentafluoride 7 E 818 472 -346 1.732
SF5 Sulfur pentafluoride 3 A1 554 326 -228 1.698
SF5 Sulfur pentafluoride 2 A1 633 431 -202 1.468
N2O3 Dinitrogen trioxide 9 A" 63 100 37 0.633
N2O3 Dinitrogen trioxide 7 A' 205 314 109 0.652
N2O3 Dinitrogen trioxide 6 A' 241 406 165 0.594
N2O4 Dinitrogen tetroxide 4 Au 82 39 -43 2.084
N2O4 Dinitrogen tetroxide 3 Ag 265 397 132 0.668
NO Nitric oxide 1 Σ 1904 1064 -840 1.789
PCl5 Phosphorus pentachloride 8 E" 282 199 -83 1.414
PCl5 Phosphorus pentachloride 7 E' 100 70 -30 1.423
PCl5 Phosphorus pentachloride 6 E' 273 206 -67 1.324
S2Cl2 Disulfur dichloride 4 A 95 67 -28 1.427
MgOH magnesium hydroxide 3 Π 188 484 296 0.388
SF5Cl sulfur chloropentafluoride 3 A1 603 456 -146 1.321
SF5Cl sulfur chloropentafluoride 5 B1 504 338 -166 1.492
SF5Cl sulfur chloropentafluoride 9 E 592 397 -195 1.490
SF5Cl sulfur chloropentafluoride 10 E 441 300 -141 1.469
SF5Cl sulfur chloropentafluoride 11 E 273 189 -84 1.448
NBr nitrogen monobromide 1 Σ 692 9 -683 80.150
H3O+ hydronium cation 2 A1 954 583 -371 1.637
PO Phosphorus monoxide 1 Σ 1233 598 -635 2.062
AlO Aluminum monoxide 1 Σ 979 631 -348 1.552
HS2 Thiosulfeno radical 3 A' 596 419 -178 1.424
ClONO2 Chlorine nitrate 9 A" 124 93 -31 1.336
ClO Monochlorine monoxide 1 Σ 854 1 -852 612.839
SCl sulfur monochloride 1 Σ 577 314 -263 1.838
BrO Bromine monoxide 1 Σ 726 1 -725 515.663
PF+ phosphorus monofluoride cation 1 Σ 1053 796 -258 1.324
PCl phosphorus chloride 1 Σ 551 407 -145 1.356
PN+ phosphorus nitride cation 1 Σ 1200 192 -1008 6.257
FSN Thiazyl fluoride 1 A' 1372 908 -464 1.511
CaS Calcium sulfide 1 Σ 462 318 -144 1.452
AlP Aluminum monophosphide 1 Σ 457 302 -155 1.511
SSO Disulfur monoxide 1 A' 1166 868 -298 1.344
OBrO OBrO 1 A1 799 590 -210 1.356
OBrO OBrO 2 A1 312 225 -87 1.387
OPCl Phosphorus oxychloride 3 A' 492 261 -231 1.882
AlN Aluminum nitride 1 Σ 747 525 -222 1.423
F3- trifluoride anion 2 Σu 550 -59 -609 -9.258
Mg2 Magnesium diatomic 1 Σg 51 3 -49 20.426
ClS2 Sulfur chloride 1 A' 662 416 -246 1.590
HNB hydrogen nitrogen boron 3 Π 433 635 203 0.681
ClSO Sulfur chloride oxide 1 A' 1163 606 -557 1.918
NNS Nitrogen sulfide 2 Σ 752 322 -430 2.335
INO Nitrosyl iodide 2 A' 216 513 297 0.421
INO Nitrosyl iodide 3 A' 470 257 -213 1.826
HSO3 HOSO2 3 A 1296 718 -578 1.805
HSO3 HOSO2 4 A 1097 614 -484 1.788
HSO3 HOSO2 5 A 759 402 -357 1.887
HSO3 HOSO2 6 A 538 314 -225 1.717
H2POH Phosphinous acid 9 A" 375 249 -127 1.510
S2N2 Disulfur dinitride 6 B3u 474 308 -166 1.539
S2N2 Disulfur dinitride 4 B2u 790 473 -317 1.671
Cl3- trichloride anion 2 Σu 327 240 -87 1.364
AsCl Arsenic monochloride 1 Σ 443 329 -114 1.344
ONONO Nitrosyl nitrite 9 B2 380 665 285 0.572
ClONO chlorine nitrite 4 A' 406 629 223 0.646
H2COO dioxymethyl 6 A' 908 462 -446 1.966
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526