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/6-31G
Calculated values were scaled by 0.9029.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
CH3CONH2 Acetamide 20 A 259 411 152 0.629
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3COCH3 Acetone 12 A2 77 57 -20 1.361
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 644 -362 1.563
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 270 -112 1.414
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 222 -86 1.388
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 213 -120 1.560
C2H6O2S Dimethyl sulfone 6 A1 1013 689 -324 1.470
C2H6O2S Dimethyl sulfone 8 A1 496 302 -194 1.643
C2H6O2S Dimethyl sulfone 9 A1 294 219 -75 1.344
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.569
C2H6O2S Dimethyl sulfone 19 B1 396 255 -141 1.555
C2H6O2S Dimethyl sulfone 20 B1 262 158 -104 1.658
C2H6O2S Dimethyl sulfone 27 B2 465 283 -182 1.643
C2H4+ Ethylene cation 4 Au 84 287 203 0.293
CH3NH2 methyl amine 9 A' 780 575 -205 1.357
CH3SH+ Methanethiol cation 8 A' 687 496 -191 1.384
CH3CH2NH2 Ethylamine 13 A' 773 578 -195 1.338
CHONH2 formamide 12 A" 289 523 235 0.552
HNCO Isocyanic acid 4 A' 777 581 -196 1.337
HNCO Isocyanic acid 5 A' 577 302 -276 1.914
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.343
CH3COCH2CH3 2-Butanone 33 A" 87 31 -56 2.833
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.898
C4H8S Thiophene, tetrahydro- 5 A 1464 2937 1473 0.498
C4H8S Thiophene, tetrahydro- 6 A 1441 2927 1486 0.492
C4H8S Thiophene, tetrahydro- 7 A 1321 2894 1573 0.456
C4H8S Thiophene, tetrahydro- 8 A 1276 2890 1614 0.442
C4H8S Thiophene, tetrahydro- 11 A 1023 1486 463 0.688
C4H8S Thiophene, tetrahydro- 12 A 888 1481 593 0.600
C4H8S Thiophene, tetrahydro- 13 A 829 1360 531 0.610
C4H8S Thiophene, tetrahydro- 14 A 822 1356 534 0.606
C4H8S Thiophene, tetrahydro- 15 A 678 1306 628 0.519
C4H8S Thiophene, tetrahydro- 16 A 472 1288 816 0.367
C4H8S Thiophene, tetrahydro- 17 A 290 1234 944 0.235
C5H8 Cyclopentene 18 A' 254 103 -151 2.459
C4H8 cyclobutane 6 A1 199 145 -54 1.370
C2H2N4 sym-tetrazine 18 B3u 254 392 138 0.648
N2H4 Hydrazine 7 A 377 555 178 0.679
N2H4 Hydrazine 12 B 966 659 -307 1.467
SiC silicon monocarbide 1 Σ 965 683 -281 1.412
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.250
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.579
C3O2 Carbon suboxide 7 Πu 61 124 63 0.490
HCNO fulminic acid 3 Σ 1254 906 -349 1.385
HCNO fulminic acid 5 Π 224 458 234 0.489
CH3OC2H5 Ethane, methoxy- 29 A" 248 181 -67 1.369
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
HCCBr bromoacetylene 4 Π 618 951 333 0.650
CH3SSCH3 Disulfide, dimethyl 13 A 117 70 -47 1.672
H2CS- thioformaldehyde anion 4 B1 450 164 -286 2.745
CaO Calcium monoxide 1 Σ 732 350 -383 2.095
MgO magnesium oxide 1 Σ 785 564 -222 1.393
LiOH lithium hydroxide 3 Π 257 443 186 0.580
ZnO zinc monoxide 1 Σ 720 509 -211 1.414
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.385
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.496
C2H+ Ethynyl cation 3 Π 550 843 294 0.652
CH3 Methyl radical 2 A2" 606 438 -168 1.383
SF6 Sulfur Hexafluoride 4 T1u 616 434 -182 1.420
SF6 Sulfur Hexafluoride 5 T2g 525 363 -162 1.447
SF6 Sulfur Hexafluoride 6 T2u 347 247 -100 1.405
CH2OH Hydroxymethyl radical 9 A 234 344 110 0.680
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 127 -137 2.077
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 90 -268 3.997
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 351 108 0.692
HCCN cyanomethylene 5 Π 129 -267 -396 -0.483
SO2F2 Sulfuryl fluoride 1 A1 1269 837 -432 1.517
SO2F2 Sulfuryl fluoride 2 A1 848 619 -229 1.370
SO2F2 Sulfuryl fluoride 3 A1 544 354 -190 1.538
SO2F2 Sulfuryl fluoride 4 A1 385 255 -130 1.509
SO2F2 Sulfuryl fluoride 5 A2 388 242 -146 1.605
SO2F2 Sulfuryl fluoride 7 B1 539 314 -225 1.717
SO2F2 Sulfuryl fluoride 8 B2 1502 769 -733 1.953
SO2F2 Sulfuryl fluoride 9 B2 553 345 -208 1.601
CH3SO2NH2 methanesulfonamide 12 A' 533 329 -204 1.618
CH3SO2NH2 methanesulfonamide 13 A' 493 302 -191 1.634
CH3SO2NH2 methanesulfonamide 14 A' 318 233 -85 1.362
CH3SO2NH2 methanesulfonamide 21 A" 429 294 -135 1.457
HO2 Hydroperoxy radical 3 A' 1098 810 -287 1.354
CCl carbon monochloride 1 Σ 877 624 -253 1.405
CBr Carbon monobromide 1 Σ 728 506 -222 1.439
CH2CHO Vinyloxy radical 11 A" 557 802 245 0.694
SO3 Sulfur trioxide 1 A1' 1065 729 -336 1.461
SO3 Sulfur trioxide 2 A2" 498 277 -221 1.800
SO3 Sulfur trioxide 3 E' 1391 836 -555 1.664
SO3 Sulfur trioxide 4 E' 530 325 -205 1.631
C2Cl2 dichloroacetylene 4 Πg 333 548 215 0.607
HClO4 perchloric acid 3 A' 1180 693 -487 1.702
HClO4 perchloric acid 4 A' 1038 172 -866 6.038
HClO4 perchloric acid 5 A' 711 127 -584 5.595
HClO4 perchloric acid 6 A' 569 92 -477 6.173
HClO4 perchloric acid 7 A' 548 70 -478 7.778
HClO4 perchloric acid 8 A' 405 60 -345 6.779
HClO4 perchloric acid 9 A" 1242 203 -1039 6.106
HClO4 perchloric acid 10 A" 576 183 -393 3.143
HClO4 perchloric acid 11 A" 408 50 -358 8.172
HClO4 perchloric acid 12 A" 191 -115 -306 -1.662
SiO2 silicon dioxide 3 Πu 273 202 -71 1.351
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.350
NH3 Ammonia 2 A1 950 541 -409 1.757
H2SO4 Sulfuric acid 3 A 1136 789 -347 1.440
H2SO4 Sulfuric acid 4 A 831 607 -225 1.370
H2SO4 Sulfuric acid 5 A 548 368 -180 1.490
H2SO4 Sulfuric acid 6 A 422 298 -124 1.417
H2SO4 Sulfuric acid 7 A 379 249 -130 1.523
H2SO4 Sulfuric acid 11 B 1157 790 -367 1.465
H2SO4 Sulfuric acid 13 B 558 338 -220 1.649
H2SO4 Sulfuric acid 14 B 506 325 -181 1.557
SOCl2 thionyl chloride 1 A' 1251 748 -503 1.672
SOCl2 thionyl chloride 6 A" 284 213 -71 1.331
H2O2 Hydrogen peroxide 4 A 371 59 -312 6.305
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.407
F2SO Thionyl Fluoride 1 A' 1335 856 -479 1.559
F2SO Thionyl Fluoride 3 A' 530 395 -135 1.341
F2SO Thionyl Fluoride 6 A" 393 283 -110 1.387
FOOF Perfluoroperoxide 5 B 614 934 320 0.658
SF4 Sulfur tetrafluoride 4 A1 228 128 -100 1.784
HSO3F Fluorosulfonic acid 3 A 1243 808 -435 1.538
HSO3F Fluorosulfonic acid 4 A 1150 793 -357 1.450
HSO3F Fluorosulfonic acid 6 A 823 612 -211 1.345
HSO3F Fluorosulfonic acid 7 A 562 361 -201 1.559
HSO3F Fluorosulfonic acid 8 A 551 340 -211 1.621
HSO3F Fluorosulfonic acid 9 A 518 330 -188 1.570
HSO3F Fluorosulfonic acid 10 A 409 284 -125 1.439
HSO3F Fluorosulfonic acid 11 A 390 252 -138 1.545
FNO3 Fluorine nitrate 9 A" 152 100 -52 1.514
SO2Cl2 Sulfuryl chloride 1 A1 1205 627 -578 1.921
SO2Cl2 Sulfuryl chloride 2 A1 577 411 -166 1.404
SO2Cl2 Sulfuryl chloride 3 A1 408 268 -140 1.525
SO2Cl2 Sulfuryl chloride 4 A1 218 152 -66 1.438
SO2Cl2 Sulfuryl chloride 5 A2 282 183 -99 1.545
SO2Cl2 Sulfuryl chloride 7 B1 388 246 -142 1.576
SO2Cl2 Sulfuryl chloride 8 B2 1434 726 -708 1.976
SO2Cl2 Sulfuryl chloride 9 B2 362 232 -130 1.561
N2O Nitrous oxide 2 Σ 1298 931 -367 1.395
N2O Nitrous oxide 3 Π 596 401 -195 1.487
S2Cl2 Disulfur dichloride 4 A 95 64 -31 1.476
Cl3PO Phosphoryl chloride 1 A1 1322 921 -401 1.436
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.346
PCl5 Phosphorus pentachloride 6 E' 273 205 -68 1.331
PCl5 Phosphorus pentachloride 7 E' 100 70 -30 1.419
PCl5 Phosphorus pentachloride 8 E" 282 199 -83 1.417
O3 Ozone 3 B2 1042 768 -274 1.357
OClO- Chlorine dioxide anion 1 A1 790 365 -425 2.163
OClO- Chlorine dioxide anion 2 A1 418 158 -260 2.641
OClO- Chlorine dioxide anion 3 B2 823 465 -358 1.770
OClO Chlorine dioxide 1 A1 946 611 -334 1.547
OClO Chlorine dioxide 2 A1 448 259 -189 1.727
OClO Chlorine dioxide 3 B2 1110 807 -303 1.375
NO Nitric oxide 1 Σ 1904 1172 -732 1.624
N2O3 Dinitrogen trioxide 7 A' 205 295 90 0.696
N2O3 Dinitrogen trioxide 9 A" 63 127 64 0.496
SF5 Sulfur pentafluoride 3 A1 554 360 -194 1.537
SF5 Sulfur pentafluoride 7 E 818 596 -222 1.373
SF5 Sulfur pentafluoride 8 E 525 330 -194 1.588
SF5 Sulfur pentafluoride 9 E 387 119 -268 3.257
C3O Tricarbon monoxide 5 Π 109 198 89 0.550
NS Mononitrogen monosulfide 1 Σ 1219 390 -829 3.126
SiN Silicon nitride 1 Σ 1151 341 -811 3.379
VO Vanadium monoxide 1 Σ 1011 577 -434 1.752
FO Oxygen monofluoride 1 Σ 1053 24 -1029 44.033
C3 carbon trimer 3 Πu 63 248 185 0.255
TiO Titanium monoxide 1 Σ 1009 395 -614 2.557
PO2 Phosphorus dioxide 3 B2 1328 915 -413 1.451
CaOH Calcium monohydroxide 3 Π 353 506 153 0.697
NCl nitrogen monochloride 1 Σ 828 26 -802 32.360
AlS Aluminum sulfide 1 Σ 617 381 -236 1.618
PS phosphorus sulfide 1 Σ 739 325 -414 2.274
CP Carbon monophosphide 1 Σ 1240 826 -414 1.501
S3- Sulfur trimer anion 3 B2 594 -262 -856 -2.267
S3 Sulfur trimer 2 A1 281 205 -76 1.373
S3 Sulfur trimer 3 B2 680 499 -181 1.362
BH3CO Borane carbonyl 4 A1 691 512 -179 1.349
F3PO Phosphoryl fluoride 1 A1 1417 1056 -361 1.341
F3PO Phosphoryl fluoride 5 E 482 348 -134 1.384
F3PO Phosphoryl fluoride 6 E 336 247 -89 1.358
SiH- silicon monohydride anion 1 Σ 2175 1593 -582 1.366
SF5Cl sulfur chloropentafluoride 5 B1 504 348 -156 1.448
SF5Cl sulfur chloropentafluoride 9 E 592 410 -182 1.443
SF5Cl sulfur chloropentafluoride 10 E 441 305 -136 1.444
SF5Cl sulfur chloropentafluoride 11 E 273 190 -83 1.436
HOClO Chlorous acid 3 A 978 698 -280 1.402
HOClO Chlorous acid 4 A 592 273 -319 2.168
SiCl Clorosilylidyne 1 Σ 536 401 -134 1.335
NBr nitrogen monobromide 1 Σ 692 96 -596 7.217
H3O+ hydronium cation 2 A1 954 629 -325 1.516
PO Phosphorus monoxide 1 Σ 1233 643 -590 1.917
AlO Aluminum monoxide 1 Σ 979 665 -314 1.472
HS2 Thiosulfeno radical 3 A' 596 389 -207 1.532
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.360
SCl sulfur monochloride 1 Σ 577 209 -367 2.755
BrO Bromine monoxide 1 Σ 726 73 -653 9.888
PCl phosphorus chloride 1 Σ 551 392 -160 1.407
AsCl Arsenic monochloride 1 Σ 443 304 -139 1.458
FSN Thiazyl fluoride 1 A' 1372 891 -481 1.539
CaS Calcium sulfide 1 Σ 462 303 -159 1.526
AlP Aluminum monophosphide 1 Σ 457 310 -147 1.473
OBrO OBrO 1 A1 799 573 -227 1.396
OBrO OBrO 2 A1 312 231 -81 1.350
OPCl Phosphorus oxychloride 3 A' 492 256 -236 1.920
AlN Aluminum nitride 1 Σ 747 548 -199 1.362
S2N2 Disulfur dinitride 4 B2u 790 478 -312 1.654
S2N2 Disulfur dinitride 6 B3u 474 312 -162 1.518
F3- trifluoride anion 2 Σu 550 390 -160 1.409
H2POH Phosphinous acid 9 A" 375 252 -123 1.489
Mg2 Magnesium diatomic 1 Σg 51 335 284 0.153
SF3 Sulfur trifluoride 5 A" 682 309 -372 2.204
ClS2 Sulfur chloride 1 A' 662 394 -268 1.679
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.516
ClSO Sulfur chloride oxide 1 A' 1163 638 -525 1.824
H2COO dioxymethyl 6 A' 908 424 -484 2.139
NNS Nitrogen sulfide 2 Σ 752 305 -447 2.466
ClONO chlorine nitrite 4 A' 406 617 211 0.658
ONONO Nitrosyl nitrite 9 B2 380 592 212 0.642