return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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/SDD
Calculated values were scaled by 0.9004.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.653
CH3CONH2 Acetamide 20 A 259 402 143 0.644
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3COCH3 Acetone 12 A2 77 27 -50 2.864
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 623 -383 1.616
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 276 -106 1.386
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 239 -94 1.394
C2H6O2S Dimethyl sulfone 6 A1 1013 658 -355 1.540
C2H6O2S Dimethyl sulfone 7 A1 703 522 -181 1.346
C2H6O2S Dimethyl sulfone 8 A1 496 287 -209 1.729
C2H6O2S Dimethyl sulfone 9 A1 294 216 -78 1.361
C2H6O2S Dimethyl sulfone 13 A2 326 222 -104 1.466
C2H6O2S Dimethyl sulfone 18 B1 986 730 -256 1.350
C2H6O2S Dimethyl sulfone 19 B1 396 255 -141 1.551
C2H6O2S Dimethyl sulfone 20 B1 262 172 -90 1.520
C2H6O2S Dimethyl sulfone 27 B2 465 294 -171 1.584
C2H4+ Ethylene cation 4 Au 84 284 200 0.296
CH3SH+ Methanethiol cation 8 A' 687 479 -208 1.433
CHONH2 formamide 12 A" 289 513 224 0.563
CH3NO2 Methane, nitro- 11 A" 1583 3049 1466 0.519
CBr2F2 Methane, dibromodifluoro- 3 A1 140 309 169 0.453
CF2CCl2 difluorodichloroethylene 7 B1 1327 610 -717 2.176
CF2CCl2 difluorodichloroethylene 8 B1 989 317 -672 3.123
CF2CCl2 difluorodichloroethylene 12 B2 323 174 -149 1.861
C3H6O 2-Propen-1-ol 24 A 188 96 -92 1.966
C5H8 Cyclopentene 18 A' 254 107 -147 2.364
C4H8 cyclobutane 6 A1 199 148 -51 1.346
C2H2N4 sym-tetrazine 18 B3u 254 387 133 0.657
N2H4 Hydrazine 7 A 377 546 170 0.689
N2H4 Hydrazine 12 B 966 665 -301 1.452
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 581 230 0.604
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 331 -878 3.657
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 371 -162 1.437
C6F6 hexafluorobenzene 8 B2g 243 179 -64 1.361
SiC silicon monocarbide 1 Σ 965 694 -271 1.391
C4H6O2 2,3-Butanedione 21 Bg 240 109 -131 2.211
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.851
C3O2 Carbon suboxide 7 Πu 61 144 83 0.425
HCNO fulminic acid 3 Σ 1254 865 -389 1.449
HCNO fulminic acid 5 Π 224 467 243 0.479
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
CH3SSCH3 Disulfide, dimethyl 13 A 117 66 -51 1.772
C2F2 difluoroacetylene 4 Πg 270 473 203 0.571
GaAs Gallium arsenide 1 Σ 215 133 -82 1.618
MgO magnesium oxide 1 Σ 785 557 -228 1.409
LiOH lithium hydroxide 3 Π 257 494 238 0.519
ZnO zinc monoxide 1 Σ 720 500 -220 1.439
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.384
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.507
CN Cyano radical 1 Σ 2069 1517 -552 1.364
C2H+ Ethynyl cation 3 Π 550 834 285 0.659
C4H9N Cyclobutylamine 21 A' 174 117 -57 1.485
SF6 Sulfur Hexafluoride 4 T1u 616 437 -179 1.409
SF6 Sulfur Hexafluoride 5 T2g 525 369 -156 1.422
SF6 Sulfur Hexafluoride 6 T2u 347 249 -98 1.392
CH2OH Hydroxymethyl radical 9 A 234 340 106 0.688
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 131 -133 2.022
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 93 -265 3.836
SO2F2 Sulfuryl fluoride 1 A1 1269 805 -464 1.576
SO2F2 Sulfuryl fluoride 2 A1 848 633 -215 1.340
SO2F2 Sulfuryl fluoride 3 A1 544 366 -178 1.487
SO2F2 Sulfuryl fluoride 4 A1 385 268 -117 1.435
SO2F2 Sulfuryl fluoride 5 A2 388 255 -133 1.521
SO2F2 Sulfuryl fluoride 7 B1 539 329 -210 1.639
SO2F2 Sulfuryl fluoride 8 B2 1502 813 -689 1.848
SO2F2 Sulfuryl fluoride 9 B2 553 361 -192 1.531
CH3CO Acetyl radical 4 A' 1420 2990 1570 0.475
CCl carbon monochloride 1 Σ 877 616 -261 1.423
CH2CHO Vinyloxy radical 11 A" 557 801 244 0.695
SO3 Sulfur trioxide 1 A1' 1065 750 -315 1.420
SO3 Sulfur trioxide 2 A2" 498 286 -212 1.739
SO3 Sulfur trioxide 3 E' 1391 878 -513 1.584
SO3 Sulfur trioxide 4 E' 530 349 -181 1.519
SeS- selenium monosulfide anion 1 Σ 469 262 -206 1.786
HClO4 perchloric acid 3 A' 1180 652 -528 1.811
HClO4 perchloric acid 4 A' 1038 156 -882 6.660
HClO4 perchloric acid 5 A' 711 115 -596 6.204
HClO4 perchloric acid 6 A' 569 78 -491 7.318
HClO4 perchloric acid 7 A' 548 61 -487 8.914
HClO4 perchloric acid 8 A' 405 48 -357 8.458
HClO4 perchloric acid 9 A" 1242 168 -1074 7.371
HClO4 perchloric acid 10 A" 576 152 -424 3.779
HClO4 perchloric acid 11 A" 408 30 -378 13.779
HClO4 perchloric acid 12 A" 191 -75 -266 -2.540
ClFO3 Perchloryl fluoride 1 A1 1061 718 -343 1.478
ClFO3 Perchloryl fluoride 2 A1 715 76 -639 9.421
ClFO3 Perchloryl fluoride 3 A1 549 50 -499 11.013
ClFO3 Perchloryl fluoride 4 E 1315 91 -1224 14.496
ClFO3 Perchloryl fluoride 5 E 589 57 -532 10.261
ClFO3 Perchloryl fluoride 6 E 405 22 -383 18.408
NH3 Ammonia 2 A1 950 528 -422 1.799
H2SO4 Sulfuric acid 3 A 1136 787 -349 1.443
H2SO4 Sulfuric acid 4 A 831 613 -218 1.356
H2SO4 Sulfuric acid 5 A 548 382 -166 1.434
H2SO4 Sulfuric acid 6 A 422 311 -111 1.357
H2SO4 Sulfuric acid 7 A 379 266 -112 1.421
H2SO4 Sulfuric acid 11 B 1157 804 -353 1.439
H2SO4 Sulfuric acid 13 B 558 362 -196 1.543
H2SO4 Sulfuric acid 14 B 506 346 -160 1.462
H2SO4 Sulfuric acid 15 B 288 206 -82 1.398
SOCl2 thionyl chloride 1 A' 1251 802 -449 1.560
SOCl2 thionyl chloride 4 A' 194 145 -49 1.343
PCl3 Phosphorus trichloride 4 E 198 147 -51 1.349
H2O2 Hydrogen peroxide 4 A 371 180 -191 2.067
F2SO Thionyl Fluoride 1 A' 1335 896 -439 1.491
FOOF Perfluoroperoxide 2 A 630 922 292 0.683
FOOF Perfluoroperoxide 5 B 614 950 336 0.646
SF4 Sulfur tetrafluoride 4 A1 228 147 -81 1.552
HSO3F Fluorosulfonic acid 3 A 1243 813 -430 1.529
HSO3F Fluorosulfonic acid 4 A 1150 791 -359 1.454
HSO3F Fluorosulfonic acid 7 A 562 375 -187 1.499
HSO3F Fluorosulfonic acid 8 A 551 360 -191 1.533
HSO3F Fluorosulfonic acid 9 A 518 348 -170 1.491
HSO3F Fluorosulfonic acid 10 A 409 297 -112 1.375
HSO3F Fluorosulfonic acid 11 A 390 270 -120 1.442
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.559
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.393
SO2Cl2 Sulfuryl chloride 1 A1 1205 660 -545 1.827
SO2Cl2 Sulfuryl chloride 2 A1 577 408 -169 1.415
SO2Cl2 Sulfuryl chloride 3 A1 408 271 -137 1.506
SO2Cl2 Sulfuryl chloride 4 A1 218 142 -76 1.534
SO2Cl2 Sulfuryl chloride 5 A2 282 178 -104 1.585
SO2Cl2 Sulfuryl chloride 7 B1 388 247 -141 1.573
SO2Cl2 Sulfuryl chloride 8 B2 1434 745 -689 1.925
SO2Cl2 Sulfuryl chloride 9 B2 362 231 -131 1.569
N2O Nitrous oxide 2 Σ 1298 868 -431 1.496
S2Cl2 Disulfur dichloride 3 A 202 144 -58 1.403
S2Cl2 Disulfur dichloride 4 A 95 57 -38 1.669
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.342
Cl3PO Phosphoryl chloride 1 A1 1322 965 -357 1.370
Cl3PO Phosphoryl chloride 2 A1 481 359 -122 1.339
Cl3PO Phosphoryl chloride 3 A1 266 197 -69 1.351
Cl3PO Phosphoryl chloride 5 E 333 250 -83 1.335
PCl5 Phosphorus pentachloride 1 A1' 395 293 -102 1.348
PCl5 Phosphorus pentachloride 2 A1' 370 238 -132 1.554
PCl5 Phosphorus pentachloride 6 E' 273 199 -74 1.369
PCl5 Phosphorus pentachloride 7 E' 100 68 -32 1.477
PCl5 Phosphorus pentachloride 8 E" 261 192 -69 1.362
OClO Chlorine dioxide 1 A1 946 552 -394 1.714
OClO Chlorine dioxide 2 A1 448 251 -197 1.786
OClO Chlorine dioxide 3 B2 1110 738 -373 1.505
NO Nitric oxide 1 Σ 1904 1045 -859 1.822
S8 Octasulfur 2 A1 218 162 -56 1.345
S8 Octasulfur 9 E2 56 40 -16 1.393
S8 Octasulfur 11 E3 248 182 -66 1.364
N2O4 Dinitrogen tetroxide 3 Ag 265 388 123 0.682
N2O4 Dinitrogen tetroxide 4 Au 82 57 -25 1.436
N2O3 Dinitrogen trioxide 6 A' 241 386 145 0.625
N2O3 Dinitrogen trioxide 7 A' 205 299 94 0.685
N2O3 Dinitrogen trioxide 9 A" 63 111 48 0.568
SCl2 Sulfur dichloride 2 A1 208 155 -53 1.346
SF5 Sulfur pentafluoride 2 A1 633 430 -203 1.471
SF5 Sulfur pentafluoride 3 A1 554 339 -215 1.633
SF5 Sulfur pentafluoride 7 E 818 449 -369 1.820
SF5 Sulfur pentafluoride 8 E 525 299 -226 1.755
SF5 Sulfur pentafluoride 9 E 387 -262 -649 -1.479
NS Mononitrogen monosulfide 1 Σ 1219 413 -806 2.952
VO Vanadium monoxide 1 Σ 1011 528 -483 1.915
Li2O dilithium oxide 3 Πu 112 161 49 0.693
FO Oxygen monofluoride 1 Σ 1053 2 -1051 604.297
C3 carbon trimer 3 Πu 63 302 238 0.210
MgOH magnesium hydroxide 3 Π 188 477 289 0.394
PO2 Phosphorus dioxide 3 B2 1328 922 -405 1.440
CaOH Calcium monohydroxide 2 Σ 353 575 222 0.614
C4 Carbon tetramer 4 Πg 323 481 158 0.671
Cu2 Copper dimer 1 Σg 265 186 -79 1.424
AlS Aluminum sulfide 1 Σ 617 376 -241 1.641
PS phosphorus sulfide 1 Σ 739 246 -493 3.004
CP Carbon monophosphide 1 Σ 1240 846 -394 1.465
S3- Sulfur trimer anion 3 B2 594 -299 -894 -1.985
S3 Sulfur trimer 2 A1 281 195 -86 1.443
S3 Sulfur trimer 3 B2 680 459 -221 1.483
BH3CO Borane carbonyl 4 A1 691 506 -185 1.365
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 209 -204 1.976
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 278 -151 1.544
Fe(CO)5 Iron pentacarbonyl 13 E' 474 344 -131 1.381
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -49 -123 -1.518
Fe(CO)5 Iron pentacarbonyl 17 E" 375 270 -105 1.389
H2S2 Disulfane 4 A 417 300 -117 1.389
F3PO Phosphoryl fluoride 5 E 482 355 -127 1.357
ND3 Ammonia-d3 2 A1 748 404 -344 1.850
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
SF5Cl sulfur chloropentafluoride 5 B1 625 351 -274 1.780
SF5Cl sulfur chloropentafluoride 7 B2 505 244 -261 2.072
SF5Cl sulfur chloropentafluoride 9 E 579 412 -167 1.406
SF5Cl sulfur chloropentafluoride 10 E 441 302 -139 1.462
SF5Cl sulfur chloropentafluoride 11 E 397 184 -213 2.161
SiCl Clorosilylidyne 1 Σ 536 395 -140 1.355
NBr nitrogen monobromide 1 Σ 692 14 -678 48.830
H3O+ hydronium cation 2 A1 954 632 -322 1.510
PO Phosphorus monoxide 1 Σ 1233 652 -581 1.890
AlO Aluminum monoxide 1 Σ 979 655 -325 1.496
C2H4O4 Formic acid dimer 13 Au 1050 91 -959 11.520
HS2 Thiosulfeno radical 3 A' 596 329 -267 1.811
ClONO2 Chlorine nitrate 9 A" 124 86 -38 1.443
SCl sulfur monochloride 1 Σ 577 61 -516 9.486
BrO Bromine monoxide 1 Σ 726 -1 -727 -952.745
PCl phosphorus chloride 1 Σ 551 374 -177 1.473
AsCl Arsenic monochloride 1 Σ 443 327 -116 1.354
BCl boron monochloride 1 Σ 840 607 -233 1.384
AlP Aluminum monophosphide 1 Σ 457 297 -160 1.541
SSO Disulfur monoxide 2 A' 679 482 -197 1.409
OBrO OBrO 1 A1 799 576 -224 1.388
OBrO OBrO 2 A1 312 221 -91 1.412
H2OH2O water dimer 8 A' 103 184 81 0.559
H2OH2O water dimer 11 A" 108 174 66 0.619
F3- trifluoride anion 2 Σu 550 227 -323 2.428
H2POH Phosphinous acid 9 A" 375 253 -123 1.486
Mg2 Magnesium diatomic 1 Σg 51 4 -48 14.471
Al2 Aluminum diatomic 1 Σg 286 208 -78 1.375
HNB hydrogen nitrogen boron 3 Π 433 644 211 0.672
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
NNS Nitrogen sulfide 2 Σ 752 350 -402 2.150
ClONO chlorine nitrite 4 A' 406 598 192 0.678
CH3BO Borane, methyloxo- 7 E 897 1450 553 0.618
ONONO Nitrosyl nitrite 9 B2 380 651 271 0.584