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 MP2/STO-3G
Calculated values were scaled by 0.8719.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 461 -196 1.424
CH3OH Methyl alcohol 12 A" 200 355 155 0.564
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 687 -319 1.463
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 445 -227 1.510
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.459
C2H6O2S Dimethyl sulfone 6 A1 1013 591 -422 1.714
C2H6O2S Dimethyl sulfone 7 A1 703 450 -253 1.562
C2H6O2S Dimethyl sulfone 8 A1 496 255 -241 1.942
C2H6O2S Dimethyl sulfone 9 A1 294 185 -109 1.592
C2H6O2S Dimethyl sulfone 13 A2 326 184 -142 1.767
C2H6O2S Dimethyl sulfone 17 B1 1269 910 -359 1.395
C2H6O2S Dimethyl sulfone 18 B1 986 543 -443 1.816
C2H6O2S Dimethyl sulfone 19 B1 396 248 -148 1.599
C2H6O2S Dimethyl sulfone 20 B1 262 110 -152 2.389
C2H6O2S Dimethyl sulfone 27 B2 465 232 -233 2.001
C2H4+ Ethylene cation 4 Au 84 263 179 0.319
CHONH2 formamide 12 A" 289 -529 -817 -0.546
HNCO Isocyanic acid 6 A" 656 466 -190 1.408
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 196 -80 1.410
CH3COCl Acetyl Chloride 15 A" 166 120 -46 1.387
C3F8 perfluoropropane 9 A1 151 91 -60 1.653
C3F8 perfluoropropane 13 A2 276 156 -120 1.774
C3F8 perfluoropropane 19 B1 219 136 -83 1.615
C3F8 perfluoropropane 27 B2 276 192 -84 1.441
CH3COCH2CH3 2-Butanone 33 A" 87 49 -38 1.760
CH3COOCH3 methyl acetate 27 A" 110 63 -47 1.750
CF2CCl2 difluorodichloroethylene 12 B2 192 132 -60 1.455
C6H5NO2 Nitrobenzene 36 B2 265 169 -96 1.564
C6H4O2 parabenzoquinone 30 B3u 109 72 -36 1.507
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 82 -36 1.431
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 88 -35 1.398
C3H6O 2-Propen-1-ol 24 A 188 76 -112 2.475
C4H8S Thiophene, tetrahydro- 5 A 1464 2973 1509 0.492
C4H8S Thiophene, tetrahydro- 6 A 1441 2971 1530 0.485
C4H8S Thiophene, tetrahydro- 7 A 1321 2946 1625 0.448
C4H8S Thiophene, tetrahydro- 8 A 1276 2945 1669 0.433
C4H8S Thiophene, tetrahydro- 11 A 1023 1495 472 0.684
C4H8S Thiophene, tetrahydro- 12 A 888 1488 600 0.597
C4H8S Thiophene, tetrahydro- 13 A 829 1338 509 0.619
C4H8S Thiophene, tetrahydro- 14 A 822 1313 491 0.626
C4H8S Thiophene, tetrahydro- 15 A 678 1304 626 0.520
C4H8S Thiophene, tetrahydro- 16 A 472 1261 789 0.374
C4H8S Thiophene, tetrahydro- 17 A 290 1211 921 0.240
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 131 -62 1.479
C2F4 Tetrafluoroethylene 9 B2u 218 153 -65 1.428
CH3CH2CHO Propanal 24 A" 135 85 -50 1.589
C4H8O2 1,4-Dioxane 19 Au 288 198 -90 1.457
CO2 Carbon dioxide 3 Πu 667 417 -250 1.599
C5H8 Cyclopentene 18 A' 254 64 -190 3.946
C4H8 cyclobutane 6 A1 199 92 -107 2.169
C3H4N2 1H-Pyrazole 21 A" 516 349 -167 1.480
C3H4N2 1H-Imidazole 21 A" 539 380 -159 1.419
C2H3N3 1H-1,2,4-Triazole 18 A" 640 376 -264 1.700
CH2N4 1H-Tetrazole 15 A" 578 386 -192 1.498
C2H4O3 trioxolane124 21 B 193 100 -93 1.928
C3H3N3 1,3,5-Triazine 5 A2' 1068 728 -340 1.467
C2H2N4 sym-tetrazine 13 B2u 883 448 -435 1.969
CF2O Carbonic difluoride 4 B1 774 549 -225 1.409
NH2CN cyanamide 5 A' 408 781 373 0.522
NH2CN cyanamide 6 A' 487 336 -151 1.451
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 117 -108 1.929
C4H6O2 2,3-Butanedione 21 Bg 240 79 -161 3.048
C4H6O2 2,3-Butanedione 30 Bu 250 171 -79 1.466
CH2CO Ketene 6 B1 528 366 -162 1.443
C3O2 Carbon suboxide 7 Πu 61 112 51 0.544
HCNO fulminic acid 5 Π 224 -612 -836 -0.366
CH3OC2H5 Ethane, methoxy- 29 A" 248 175 -73 1.414
CH3COF Acetyl fluoride 15 A" 123 84 -39 1.473
C5H8 1,4-Pentadiene 16 A 137 263 126 0.520
C5H8 1,4-Pentadiene 17 A 102 66 -36 1.535
CH3NO3 Methyl nitrate 16 A" 758 479 -279 1.583
CH3SSCH3 Disulfide, dimethyl 13 A 117 77 -40 1.517
C6H8 1,4-Cyclohexadiene 19 B1u 108 71 -37 1.529
C2F2 difluoroacetylene 4 Πg 270 130 -140 2.070
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 87 -51 1.587
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 86 -42 1.483
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.039
H2CS- thioformaldehyde anion 4 B1 450 -421 -871 -1.068
C4N2 2-Butynedinitrile 3 Σg 692 500 -192 1.385
CaO Calcium monoxide 1 Σ 732 251 -481 2.919
GeO2 Germanium dioxide 3 Πu 196 103 -93 1.905
LiOH lithium hydroxide 3 Π 257 707 451 0.363
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 325 -131 1.405
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 105 -66 1.633
Si2H6 disilane 4 A1u 131 93 -38 1.411
FCO Carbonyl fluoride 1 A' 1862 3994 2133 0.466
FCO Carbonyl fluoride 2 A' 1026 692 -334 1.482
FCO+ Carbonyl fluoride cation 3 Π 650 351 -299 1.853
C2H Ethynyl radical 3 Π 372 850 478 0.437
C4H9N Cyclobutylamine 21 A' 174 97 -77 1.798
CF3+ Trifluoromethyl cation 2 A2" 809 553 -256 1.464
SF6 Sulfur Hexafluoride 1 A1g 774 551 -223 1.405
SF6 Sulfur Hexafluoride 4 T1u 616 362 -253 1.700
SF6 Sulfur Hexafluoride 5 T2g 525 302 -223 1.739
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.633
CH2OH Hydroxymethyl radical 8 A 482 781 299 0.617
CH2OH Hydroxymethyl radical 9 A 234 446 212 0.524
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 817 -319 1.390
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 125 -139 2.112
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 78 -280 4.591
SO2F2 Sulfuryl fluoride 1 A1 1269 788 -481 1.610
SO2F2 Sulfuryl fluoride 2 A1 848 591 -257 1.435
SO2F2 Sulfuryl fluoride 3 A1 544 262 -282 2.076
SO2F2 Sulfuryl fluoride 4 A1 385 196 -189 1.967
SO2F2 Sulfuryl fluoride 5 A2 388 194 -194 2.005
SO2F2 Sulfuryl fluoride 6 B1 885 609 -276 1.453
SO2F2 Sulfuryl fluoride 7 B1 539 231 -308 2.335
SO2F2 Sulfuryl fluoride 8 B2 1502 840 -662 1.788
SO2F2 Sulfuryl fluoride 9 B2 553 275 -278 2.007
HCCN cyanomethylene 5 Π 129 382 253 0.338
HCCN cyanomethylene 4 Π 383 628 245 0.610
HCCN cyanomethylene 3 Σ 1179 669 -510 1.762
CH3SO2NH2 methanesulfonamide 9 A' 881 629 -252 1.400
CH3SO2NH2 methanesulfonamide 11 A' 689 479 -210 1.439
CH3SO2NH2 methanesulfonamide 12 A' 533 260 -273 2.051
CH3SO2NH2 methanesulfonamide 13 A' 493 226 -267 2.186
CH3SO2NH2 methanesulfonamide 14 A' 318 193 -125 1.644
CH3SO2NH2 methanesulfonamide 20 A" 960 656 -304 1.463
CH3SO2NH2 methanesulfonamide 21 A" 429 251 -178 1.706
OH- hydroxide anion 1 Σ 3738 2588 -1150 1.444
SeO2 Selenium dioxide 3 B2 966 1838 872 0.525
SO2 Sulfur dioxide 3 B2 1362 1785 423 0.763
SO3 Sulfur trioxide 1 A1' 1065 764 -301 1.394
SO3 Sulfur trioxide 2 A2" 498 165 -333 3.020
SO3 Sulfur trioxide 4 E' 530 247 -283 2.146
ClFO3 Perchloryl fluoride 1 A1 1061 768 -293 1.382
ClFO3 Perchloryl fluoride 2 A1 715 131 -584 5.458
ClFO3 Perchloryl fluoride 3 A1 549 54 -495 10.082
ClFO3 Perchloryl fluoride 4 E 1315 144 -1171 9.134
ClFO3 Perchloryl fluoride 5 E 589 75 -514 7.874
ClFO3 Perchloryl fluoride 6 E 405 24 -381 17.194
SiO2 silicon dioxide 3 Πu 273 65 -208 4.195
NaH sodium hydride 1 Σ 1172 1880 708 0.623
PF5 Phosphorus pentafluoride 4 A2" 575 401 -174 1.435
PF5 Phosphorus pentafluoride 6 E' 533 366 -167 1.457
PF5 Phosphorus pentafluoride 7 E' 174 99 -75 1.760
PF5 Phosphorus pentafluoride 8 E" 520 352 -168 1.477
NH3+ ammonia cation 2 A2" 903 606 -298 1.491
H2SO4 Sulfuric acid 3 A 1136 728 -408 1.560
H2SO4 Sulfuric acid 4 A 831 562 -270 1.480
H2SO4 Sulfuric acid 5 A 548 263 -285 2.086
H2SO4 Sulfuric acid 6 A 422 234 -188 1.805
H2SO4 Sulfuric acid 7 A 379 181 -197 2.090
H2SO4 Sulfuric acid 8 A 224 145 -79 1.541
H2SO4 Sulfuric acid 11 B 1157 772 -384 1.498
H2SO4 Sulfuric acid 12 B 882 586 -296 1.505
H2SO4 Sulfuric acid 13 B 558 254 -304 2.201
H2SO4 Sulfuric acid 14 B 506 248 -258 2.038
H2SO4 Sulfuric acid 15 B 288 201 -87 1.431
NaF sodium fluoride 1 Σ 536 797 262 0.672
MgH2 magnesium dihydride 2 Σu 1572 2166 594 0.726
HNO3 Nitric acid 6 A' 647 469 -178 1.379
HNO3 Nitric acid 7 A' 579 389 -190 1.490
HNO3 Nitric acid 8 A" 762 478 -284 1.593
SOCl2 thionyl chloride 4 A' 194 101 -93 1.918
SOCl2 thionyl chloride 5 A" 455 323 -132 1.407
H2O2 Hydrogen peroxide 4 A 371 139 -232 2.668
N2 Nitrogen diatomic 1 Σg 2359 1455 -904 1.621
O2+ diatomic oxygen cation 1 Σg 1906 926 -980 2.057
O2 Oxygen diatomic 1 Σg 1484 1012 -472 1.466
HN3 hydrogen azide 6 A" 607 388 -219 1.564
F2SO Thionyl Fluoride 3 A' 530 364 -167 1.459
F2SO Thionyl Fluoride 4 A' 378 252 -126 1.498
F2SO Thionyl Fluoride 6 A" 393 267 -125 1.469
FOOF Perfluoroperoxide 2 A 630 990 360 0.636
FOOF Perfluoroperoxide 4 A 202 128 -74 1.584
FOOF Perfluoroperoxide 5 B 614 1136 522 0.541
GaF3 Gallium trifluoride 2 A2" 202 121 -81 1.665
GaF3 Gallium trifluoride 3 E' 745 405 -340 1.840
GaF3 Gallium trifluoride 4 E' 192 -261 -453 -0.735
SeF6 Selenium hexafluoride 4 T1u 437 298 -139 1.464
SeF6 Selenium hexafluoride 5 T2g 405 270 -135 1.500
SeF6 Selenium hexafluoride 6 T2u 264 186 -78 1.419
AlH3 aluminum trihydride 3 E' 1883 2303 420 0.818
AsF5 Arsenic pentafluoride 7 E' 123 84 -39 1.462
HSO3F Fluorosulfonic acid 3 A 1243 803 -440 1.547
HSO3F Fluorosulfonic acid 4 A 1150 757 -393 1.519
HSO3F Fluorosulfonic acid 5 A 896 603 -293 1.485
HSO3F Fluorosulfonic acid 6 A 823 570 -253 1.443
HSO3F Fluorosulfonic acid 7 A 562 265 -297 2.120
HSO3F Fluorosulfonic acid 8 A 551 260 -291 2.119
HSO3F Fluorosulfonic acid 9 A 518 239 -279 2.163
HSO3F Fluorosulfonic acid 10 A 409 226 -183 1.810
HSO3F Fluorosulfonic acid 11 A 390 185 -205 2.107
HSO3F Fluorosulfonic acid 12 A 266 172 -94 1.548
FNO Nitrosyl fluoride 1 A' 1844 1172 -672 1.574
FNO3 Fluorine nitrate 8 A" 709 460 -249 1.540
FNO3 Fluorine nitrate 9 A" 152 95 -57 1.606
SO2Cl2 Sulfuryl chloride 2 A1 577 369 -208 1.563
SO2Cl2 Sulfuryl chloride 3 A1 408 222 -186 1.842
SO2Cl2 Sulfuryl chloride 4 A1 218 96 -122 2.268
SO2Cl2 Sulfuryl chloride 5 A2 282 144 -138 1.964
SO2Cl2 Sulfuryl chloride 6 B1 586 350 -236 1.675
SO2Cl2 Sulfuryl chloride 7 B1 388 191 -197 2.029
SO2Cl2 Sulfuryl chloride 9 B2 362 202 -160 1.791
NH2OH hydroxylamine 9 A" 386 182 -204 2.126
N2O Nitrous oxide 2 Σ 1298 892 -406 1.455
N2O Nitrous oxide 3 Π 596 381 -215 1.564
Cl3PO Phosphoryl chloride 3 A1 266 190 -76 1.402
Cl3PO Phosphoryl chloride 5 E 333 227 -106 1.467
Cl3PO Phosphoryl chloride 6 E 187 129 -58 1.446
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.682
O3 Ozone 3 B2 1042 2417 1374 0.431
BN boron nitride 1 Σ 1520 1991 470 0.764
OClO- Chlorine dioxide anion 1 A1 790 478 -312 1.651
OClO- Chlorine dioxide anion 2 A1 418 117 -301 3.573
OClO- Chlorine dioxide anion 3 B2 823 514 -309 1.603
OClO Chlorine dioxide 2 A1 448 212 -236 2.110
OClO Chlorine dioxide 3 B2 1110 536 -575 2.073
NO Nitric oxide 1 Σ 1904 2801 897 0.680
NO+ nitric oxide cation 1 Σ 2377 1075 -1302 2.212
NO2 Nitrogen dioxide 3 B2 1618 2062 444 0.785
N2O3 Dinitrogen trioxide 6 A' 241 356 115 0.676
N2O3 Dinitrogen trioxide 7 A' 205 322 117 0.636
N2O3 Dinitrogen trioxide 9 A" 63 207 144 0.305
SF5 Sulfur pentafluoride 3 A1 554 348 -206 1.592
SF5 Sulfur pentafluoride 7 E 818 1839 1021 0.445
SF5 Sulfur pentafluoride 8 E 525 357 -167 1.469
C3O Tricarbon monoxide 5 Π 109 176 67 0.621
NS+ nitrogen sulfide cation 1 Σ 1415 666 -749 2.123
NaK Sodium Potassium 1 Σ 124 246 122 0.504
FO Oxygen monofluoride 1 Σ 1053 3615 2562 0.291
C3 carbon trimer 3 Πu 63 184 121 0.344
CaOH Calcium monohydroxide 3 Π 353 -215 -568 -1.642
NaO sodium monoxide 1 Σ 492 743 251 0.662
BrNO Nitrosyl bromide 1 A' 1832 1231 -602 1.489
ClNO2 Nitryl chloride 4 B1 652 448 -204 1.456
GaCl3 Gallium trichloride 3 E' 464 331 -133 1.404
GaCl3 Gallium trichloride 4 E' 131 63 -68 2.073
H2S2 Disulfane 4 A 417 287 -130 1.454
F3PO Phosphoryl fluoride 3 A1 472 325 -147 1.450
F3PO Phosphoryl fluoride 5 E 482 272 -210 1.769
F3PO Phosphoryl fluoride 6 E 336 205 -131 1.635
GaH3 Gallium trihydride 4 E' 758 542 -216 1.398
TiH Titanium monohydride 1 Σ 1385 1879 494 0.737
SF5Cl sulfur chloropentafluoride 3 A1 603 405 -198 1.488
SF5Cl sulfur chloropentafluoride 4 A1 404 292 -112 1.384
SF5Cl sulfur chloropentafluoride 5 B1 504 296 -208 1.702
SF5Cl sulfur chloropentafluoride 9 E 592 342 -250 1.732
SF5Cl sulfur chloropentafluoride 10 E 441 264 -177 1.669
SF5Cl sulfur chloropentafluoride 11 E 273 165 -108 1.652
CaF Calcium monofluoride 1 Σ 581 17 -564 34.659
SO+ sulfur monoxide cation 1 Σ 1360 720 -640 1.888
SO Sulfur monoxide 1 Σ 1069 749 -319 1.426
GaF Gallium monofluoride 1 Σ 622 1003 381 0.620
MgH+ magnesium monohydride cation 1 Σ 1699 2136 437 0.795
PO+ phosphorus monoxide cation 1 Σ 1405 925 -480 1.519
C2H4O4 Formic acid dimer 24 Bu 268 508 240 0.528
ClONO2 Chlorine nitrate 8 A" 711 461 -250 1.541
ClONO2 Chlorine nitrate 9 A" 124 73 -51 1.696
SCN thiocyanato radical 1 Σ 1942 2919 977 0.665
ClOO chloroperoxy radical 2 A' 414 660 246 0.627
ClOO chloroperoxy radical 3 A' 201 357 155 0.565
PN Phosphorus mononitride 1 Σ 1337 764 -573 1.750
FSN Thiazyl fluoride 1 A' 1372 980 -392 1.400
AlH4- Aluminum tetrahydride anion 3 T2 1628 2110 482 0.771
AlP Aluminum monophosphide 1 Σ 470 774 304 0.607
OBrO OBrO 2 A1 312 195 -117 1.599
OBrO OBrO 3 B2 849 543 -305 1.562
OPCl Phosphorus oxychloride 2 A' 308 441 133 0.698
OPCl Phosphorus oxychloride 3 A' 492 272 -220 1.810
S2N2 Disulfur dinitride 4 B2u 790 2590 1800 0.305
H2OH2O water dimer 6 A' 311 465 154 0.669
H2OH2O water dimer 7 A' 143 278 135 0.515
H2OH2O water dimer 8 A' 103 236 133 0.436
H2OH2O water dimer 11 A" 108 289 181 0.373
Na2 Sodium diatomic 1 Σg 159 444 285 0.359
F3- trifluoride anion 2 Σu 550 839 289 0.655
H2POH Phosphinous acid 9 A" 375 112 -264 3.364
AsN Arsenic mononitride 1 Σ 1069 536 -532 1.992
Mg2 Magnesium diatomic 1 Σg 51 194 143 0.264
SF3 Sulfur trifluoride 5 A" 682 235 -447 2.901
BrONO2 Bromine nitrate 8 A" 728 462 -266 1.576
HNB hydrogen nitrogen boron 3 Π 433 629 196 0.688
ClSO Sulfur chloride oxide 1 A' 1163 813 -350 1.431
H2COO dioxymethyl 8 A" 848 556 -292 1.525
NNS Nitrogen sulfide 1 Σ 2048 1478 -570 1.386
INO Nitrosyl iodide 1 A' 1785 1262 -523 1.414
INO Nitrosyl iodide 2 A' 216 496 280 0.436
INO Nitrosyl iodide 3 A' 470 253 -217 1.855
ClONO chlorine nitrite 1 A' 1715 1239 -476 1.384
ClONO chlorine nitrite 4 A' 406 589 183 0.689
ZnCN Zinc monocyanide 3 Π 212 149 -63 1.420
BrONO Bromine nitrite 1 A' 1723 1195 -529 1.443
HSO3 HOSO2 3 A 1296 907 -389 1.429
ZnCH2 Zinc methylene 4 B1 525 834 310 0.629
ZnCH2 Zinc methylene 6 B2 544 268 -276 2.031
ONONO Nitrosyl nitrite 1 A1 1740 1212 -528 1.435
ONONO Nitrosyl nitrite 7 B2 1697 1177 -520 1.442
ONONO Nitrosyl nitrite 9 B2 380 565 185 0.673