return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 PBE1PBE/STO-3G
Calculated values were scaled by 0.8821.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2I2 Diiodomethane 3 A1 704 491 -213 1.435
CH2I2 Diiodomethane 4 A1 285 120 -165 2.367
KCN Potassium cyanide 3 A' 139 236 97 0.589
HCNO fulminic acid 5 torsion Π 224 -305 -529 -0.735
C2H4F2 1,2-difluoroethane 10 A 147 95 -52 1.544
C2H4F2 1,2-difluoroethane 10 torsion Au 117 68 -49 1.732
P(CH3)3 trimethylphosphine 22 E 259 168 -91 1.542
GaAs Gallium arsenide 1 Σ 209 358 149 0.583
CaO Calcium monoxide 1 Σ 723 502 -221 1.440
SiF2+ Silicon difluoride cation 2 A1 350 249 -101 1.405
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 654 -2425 4.707
CH3OC2H5 Ethane, methoxy- 29 A" 248 174 -74 1.428
FCO+ Carbonyl fluoride cation 3 Π 650 390 -260 1.667
C3O2 Carbon suboxide 7 Πu 61 117 56 0.523
CH2FCH2CH3 1-Fluoropropane 27 A 141 102 -39 1.382
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.375
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 47 -70 2.499
CH3CHFCH3 2-Fluoropropane 15 A' 262 188 -74 1.391
CH3CHFCH3 2-Fluoropropane 27 A" 243 158 -85 1.539
CNN Diazocarbene 3 Π 396 263 -133 1.507
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 138 -72 1.518
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 21 -61 3.932
CF3CHF2 pentafluoroethane 11 A' 250 173 -77 1.447
CF3CHF2 pentafluoroethane 17 A" 208 138 -70 1.504
CF3CHF2 pentafluoroethane 18 torsion A" 75 18 -57 4.119
CF2O Carbonic difluoride 4 B1 774 567 -207 1.366
C4H8 cyclobutane 6 torsion A1 199 90 -109 2.201
C2H2O4 Oxalic Acid 7 Ag 405 202 -203 2.006
C2H2O4 Oxalic Acid 8 Au 664 1039 375 0.639
C2H2O4 Oxalic Acid 13 Bu 3472 2588 -884 1.341
CH2Cl chloromethyl radical 4 B1 402 -416 -818 -0.967
CO2 Carbon dioxide 3 Πu 667 446 -221 1.496
CH3CH2CHO Propanal 24 torsion A" 135 86 -49 1.576
C3F6 hexafluoropropene 13 A' 289 193 -96 1.499
C3F6 hexafluoropropene 21 A" 60 16 -44 3.735
CHSNH2 thioformamide 12 A" 393 -273 -666 -1.439
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.402
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 85 -40 1.466
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 88 -35 1.392
CH3CH2CH2CH3 Butane 5 Ag 1442 392 -1050 3.680
CH3CH2CH2CH3 Butane 8 Ag 1151 827 -324 1.391
CH3CH2CH2CH3 Butane 30 Bu 1461 2995 1534 0.488
CH3CH2CH2CH3 Butane 34 Bu 1009 3119 2110 0.323
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 65 -26 1.393
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 84 -34 1.407
CF2CCl2 difluorodichloroethylene 12 B2 192 135 -57 1.417
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 197 -79 1.401
CH3SCH3+ dimethyl sulfide cation 15 B1 172 91 -81 1.887
CHONH2 formamide 12 torsion A" 289 -323 -612 -0.894
C2H6O2S Dimethyl sulfone 6 A1 1013 745 -268 1.361
C2H6O2S Dimethyl sulfone 8 A1 496 266 -230 1.862
C2H6O2S Dimethyl sulfone 9 A1 294 204 -90 1.438
C2H6O2S Dimethyl sulfone 13 A2 326 184 -142 1.775
C2H6O2S Dimethyl sulfone 19 B1 396 254 -142 1.560
C2H6O2S Dimethyl sulfone 20 B1 262 98 -164 2.674
C2H6O2S Dimethyl sulfone 26 B2 771 532 -239 1.448
C2H6O2S Dimethyl sulfone 27 B2 465 255 -210 1.821
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.363
CH3OH Methyl alcohol 12 torsion A" 200 362 162 0.552
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 86 -42 1.493
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 86 -52 1.613
C5H8O Methyl cyclopropyl ketone 36 A" 61 31 -30 1.984
H2CS- thioformaldehyde anion 4 B1 450 -334 -784 -1.346
GeO2 Germanium dioxide 2 Σu 1062 779 -283 1.363
GeO2 Germanium dioxide 3 Πu 196 106 -89 1.843
LiOH lithium hydroxide 3 Π 257 657 401 0.390
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 330 -126 1.382
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.403
Si2H6 disilane 4 torsion A1u 131 89 -42 1.478
C2H Ethynyl radical 3 torsion Π 372 550 178 0.676
CH3 Methyl radical 2 torsion A2" 606 -204 -811 -2.972
CF3+ Trifluoromethyl cation 2 A2" 809 555 -254 1.458
SF6 Sulfur Hexafluoride 4 T1u 616 354 -262 1.740
SF6 Sulfur Hexafluoride 5 T2g 525 292 -233 1.795
SF6 Sulfur Hexafluoride 6 T2u 347 205 -142 1.696
CH2OH Hydroxymethyl radical 9 torsion A 234 480 246 0.487
CH3SO2NH2 methanesulfonamide 12 A' 533 265 -268 2.008
CH3SO2NH2 methanesulfonamide 13 A' 493 241 -252 2.045
CH3SO2NH2 methanesulfonamide 14 A' 318 193 -125 1.651
CH3SO2NH2 methanesulfonamide 21 A" 429 247 -182 1.737
SO2 Sulfur dioxide 2 A1 518 371 -147 1.397
SO2 Sulfur dioxide 3 B2 1362 964 -398 1.413
SO3 Sulfur trioxide 1 A1' 1065 716 -349 1.487
SO3 Sulfur trioxide 2 A2" 498 159 -339 3.129
SO3 Sulfur trioxide 3 E' 1391 924 -467 1.505
SO3 Sulfur trioxide 4 E' 530 254 -276 2.089
HClO4 perchloric acid 2 A' 1307 914 -393 1.430
HClO4 perchloric acid 3 A' 1180 608 -572 1.941
HClO4 perchloric acid 4 A' 1038 535 -503 1.939
HClO4 perchloric acid 5 A' 711 409 -302 1.739
HClO4 perchloric acid 6 A' 569 178 -391 3.191
HClO4 perchloric acid 7 A' 548 171 -377 3.203
HClO4 perchloric acid 8 A' 405 138 -267 2.945
HClO4 perchloric acid 9 A" 1242 609 -633 2.039
HClO4 perchloric acid 10 A" 576 181 -395 3.181
HClO4 perchloric acid 11 A" 408 139 -269 2.928
HClO4 perchloric acid 12 A" 191 -92 -283 -2.087
BF3+ boron trifluoride cation 5 B2 1791 573 -1217 3.124
NaH sodium hydride 1 Σ 1133 1803 670 0.628
MgH2 magnesium dihydride 2 Σu 1572 2100 529 0.748
H2O2 Hydrogen peroxide 4 torsion A 371 151 -220 2.465
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.461
NH2OH hydroxylamine 9 torsion A" 386 204 -182 1.889
HeH+ Helium hydride cation 1 Σ 2911 2181 -730 1.335
N2O Nitrous oxide 3 Π 589 397 -192 1.483
OClO- Chlorine dioxide anion 1 A1 790 525 -265 1.505
OClO- Chlorine dioxide anion 2 A1 418 167 -251 2.502
OClO- Chlorine dioxide anion 3 B2 823 506 -317 1.627
OClO Chlorine dioxide 1 A1 946 670 -275 1.410
OClO Chlorine dioxide 2 A1 448 225 -223 1.990
OClO Chlorine dioxide 3 B2 1110 643 -467 1.726
NO2+ Nitrogen dioxide cation 3 Πu 639 373 -266 1.714
BCl3+ Boron Trichloride cation 3 E' 1104 672 -432 1.643
C3O Tricarbon monoxide 5 Π 109 171 62 0.637
AsSe Arsenic monoselenide 1 Σ 280 411 131 0.681
GaO Gallium monoxide 1 Σ 755 1148 393 0.658
NaO2 Sodium superoxide 2 A1 391 625 235 0.625
NaO2 Sodium superoxide 3 B2 333 500 167 0.665
Li2O dilithium oxide 3 Πu 112 176 64 0.634
SiC2 Silicon dicarbide 3 B2 196 -214 -410 -0.917
Ga2H6 digallane 13 B2u 760 484 -276 1.569
Ga2H6 digallane 17 B3u 1273 816 -457 1.561
Ga2H6 digallane 18 B3u 671 -704 -1375 -0.953
S3 Sulfur trimer 2 A1 281 589 308 0.477
NI3 Nitrogen triiodide 1 A1 279 405 126 0.689
NI3 Nitrogen triiodide 3 E 354 548 194 0.645
SeF4 Selenium tetrafluoride 3 A1 361 260 -101 1.390
SeF4 Selenium tetrafluoride 4 A1 156 87 -69 1.790
SeF4 Selenium tetrafluoride 9 B2 409 281 -128 1.454
XeF2 Xenon difluoride 1 Σg 517 320 -196 1.612
XeF2 Xenon difluoride 3 Πu 213 123 -90 1.734
XeF4 Xenon tetrafluoride 1 A1g 554 308 -246 1.799
XeF4 Xenon tetrafluoride 2 A2u 291 143 -148 2.035
XeF4 Xenon tetrafluoride 3 B1g 524 273 -251 1.919
XeF4 Xenon tetrafluoride 4 B2g 218 80 -138 2.714
XeF4 Xenon tetrafluoride 5 B2u 216 101 -115 2.134
XeF4 Xenon tetrafluoride 7 Eu 161 -50 -211 -3.199
KrF2 Krypton difluoride 3 Πu 235 150 -85 1.567
TiH Titanium monohydride 1 Σ 1385 1797 412 0.771
GaF Gallium monofluoride 1 Σ 616 1033 417 0.596
MgH magnesium monohydride 1 Σ 1432 1837 405 0.780
AlP Aluminum monophosphide 1 Σ 379 572 193 0.662
AlP Aluminum monophosphide 1 Σ 470 712 242 0.660
OBrO Bromine dioxide radical 2 A1 312 210 -102 1.487
OBrO Bromine dioxide radical 3 B2 849 589 -259 1.440
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.657
OPCl Phosphorus oxychloride 3 A' 492 281 -211 1.752
Na2 Sodium diatomic 1 Σg 158 431 273 0.366
F3- trifluoride anion 2 Σu 550 815 265 0.675
Mg2 Magnesium diatomic 1 Σg 48 274 226 0.175
CHFCl Chlorofluoromethyl radical 6 A 540 347 -193 1.555
BrONO2 Bromine nitrate 8 A" 728 483 -245 1.508
C2H3NO Nitrosoethylene 11 A' 490 278 -212 1.762
SNO Nitrogen oxide sulfide 3 A' 792 430 -362 1.841
INO Nitrosyl iodide 2 A' 216 532 316 0.406
INO Nitrosyl iodide 3 A' 470 293 -177 1.602
HOSH hydrogen thioperoxide 6 A 445 307 -138 1.451
ClONO chlorine nitrite 4 A' 406 615 209 0.660
ZnCN Zinc monocyanide 3 Π 212 347 135 0.610
ONONO Nitrosyl nitrite 9 B2 380 585 205 0.650
NSO sulfinyl amidogen 1 A' 1202 848 -354 1.417
NSO sulfinyl amidogen 2 A' 1010 680 -330 1.485
ONNO NO dimer 2 A1 239 538 299 0.445
ONNO NO dimer 3 A1 135 276 141 0.487
ONNO NO dimer 6 B2 429 676 247 0.635
H2COO Dioxymethyl radical 8 A" 848 602 -246 1.408
H2CNCN cyanamide, methylene 3 A' 2208 2969 761 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2075 454 0.781
NH2NN+ hydrazoic acid, protonated 6 A' 489 343 -146 1.426
ClOF3 Chlorine trifluoride oxide 1 A' 1222 665 -557 1.838
ClOF3 Chlorine trifluoride oxide 2 A' 694 490 -204 1.418
ClOF3 Chlorine trifluoride oxide 4 A' 482 239 -243 2.014
ClOF3 Chlorine trifluoride oxide 5 A' 319 207 -112 1.538
ClOF3 Chlorine trifluoride oxide 6 A' 224 77 -147 2.894
ClOF3 Chlorine trifluoride oxide 8 A" 499 258 -241 1.935
ClOF3 Chlorine trifluoride oxide 9 A" 412 246 -166 1.674
H2POH Phosphinous acid 9 A" 375 150 -226 2.506
H2OH2O water dimer 6 A' 311 564 253 0.552
H2OH2O water dimer 7 A' 143 353 210 0.405
H2OH2O water dimer 8 A' 103 299 196 0.345
H2OH2O water dimer 10 A" 523 843 320 0.620
H2OH2O water dimer 11 A" 108 343 235 0.315
S2N2 Disulfur dinitride 6 B3u 474 299 -175 1.584
B5H9 pentaborane9 13 B1 240 612 372 0.392
B5H9 pentaborane9 18 B2 600 420 -180 1.430
B4H10 Tetraborane(10) 11 A1 785 541 -244 1.452
B4H10 Tetraborane(10) 12 A1 559 208 -351 2.683
B4H10 Tetraborane(10) 19 A2 662 382 -280 1.732
B4H10 Tetraborane(10) 36 B2 236 361 125 0.653
NH4 Ammonium radical 2 E 1581 887 -694 1.783
C2H4O4 Formic acid dimer 2 Ag 2949 1994 -955 1.479
C2H4O4 Formic acid dimer 9 Ag 137 222 85 0.618
C2H4O4 Formic acid dimer 24 Bu 268 587 319 0.457
H3PO Phosphine oxide 6 E 853 595 -258 1.433
SF5Cl sulfur chloropentafluoride 3 A1 603 397 -206 1.519
SF5Cl sulfur chloropentafluoride 4 A1 404 287 -116 1.405
SF5Cl sulfur chloropentafluoride 5 B1 504 294 -210 1.716
SF5Cl sulfur chloropentafluoride 9 E 592 339 -253 1.747
SF5Cl sulfur chloropentafluoride 10 E 441 260 -181 1.698
SF5Cl sulfur chloropentafluoride 11 E 273 160 -113 1.710
SiH2D2 silane-d2 8 B2 1601 2429 828 0.659
GaCl3 Gallium trichloride 3 E' 464 325 -139 1.429
GaCl3 Gallium trichloride 4 E' 131 -37 -168 -3.560
C4 Carbon tetramer 4 Πg 323 191 -132 1.695
C4 Carbon tetramer 5 Πu 160 116 -44 1.381
C3 carbon trimer 3 Πu 63 151 88 0.420
SF5 Sulfur pentafluoride 3 A1 554 332 -222 1.670
SF5 Sulfur pentafluoride 8 E 525 321 -203 1.633
SF5 Sulfur pentafluoride 9 E 387 184 -203 2.107
ClF3 Chlorine trifluoride 4 B1 328 188 -140 1.742
ClF3 Chlorine trifluoride 6 B2 442 309 -133 1.431
AlF3 Aluminum trifluoride 2 A2" 297 210 -87 1.415
SeF6 Selenium hexafluoride 4 T1u 437 278 -159 1.570
SeF6 Selenium hexafluoride 5 T2g 405 251 -154 1.612
SeF6 Selenium hexafluoride 6 T2u 264 173 -91 1.524
IF5 pentafluoroiodine 1 A1 710 497 -213 1.428
IF5 pentafluoroiodine 2 A1 616 443 -173 1.391
IF5 pentafluoroiodine 4 B1 276 169 -107 1.631
IF5 pentafluoroiodine 9 E 189 120 -69 1.580
SF4 Sulfur tetrafluoride 3 A1 532 356 -176 1.496
SF4 Sulfur tetrafluoride 4 A1 228 91 -137 2.494
SF4 Sulfur tetrafluoride 9 B2 475 343 -132 1.385
GeF4 Germanium tetrafluoride 3 T2 807 569 -238 1.419
GeF4 Germanium tetrafluoride 4 T2 274 193 -81 1.417
GaF3 Gallium trifluoride 2 A2" 202 126 -76 1.603
GaF3 Gallium trifluoride 3 E' 745 374 -371 1.991
GaF3 Gallium trifluoride 4 E' 192 -288 -480 -0.666
F2SO Thionyl Fluoride 1 A' 1335 969 -366 1.377
F2SO Thionyl Fluoride 3 A' 530 346 -184 1.533
F2SO Thionyl Fluoride 4 A' 378 239 -139 1.579
F2SO Thionyl Fluoride 6 A" 393 265 -128 1.482
HN3 hydrogen azide 5 A' 534 379 -156 1.411
HN3 hydrogen azide 6 A" 607 428 -179 1.418
HNO3 Nitric acid 7 A' 579 388 -191 1.491
HNO3 Nitric acid 8 A" 762 508 -254 1.500
NaF sodium fluoride 1 Σ 529 766 237 0.690
NH3+ ammonia cation 2 A2" 903 638 -265 1.416
PF5 Phosphorus pentafluoride 4 A2" 575 380 -195 1.514
PF5 Phosphorus pentafluoride 6 E' 533 344 -189 1.549
PF5 Phosphorus pentafluoride 7 torsion E' 174 81 -93 2.135
PF5 Phosphorus pentafluoride 8 E" 520 332 -188 1.567