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 LSDA/STO-3G
Calculated values were scaled by 0.8955.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
CH3COOH Acetic acid 11 A' 657 443 -214 1.484
CH3COOH Acetic acid 18 A" 93 13 -80 6.962
CH3OH Methyl alcohol 12 A" 200 381 181 0.525
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.351
C2H4+ Ethylene cation 4 Au 84 -560 -644 -0.150
CHONH2 formamide 12 A" 289 -125 -414 -2.301
HNCO Isocyanic acid 6 A" 656 469 -187 1.399
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 194 -82 1.423
CH3COCl Acetyl Chloride 15 A" 166 106 -60 1.561
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.468
CF2Cl2 difluorodichloromethane 4 A1 262 194 -68 1.352
CF3Cl Methane, chlorotrifluoro- 6 E 350 253 -97 1.382
CF4 Carbon tetrafluoride 2 E 435 315 -120 1.382
C3F8 perfluoropropane 7 A1 383 281 -102 1.365
C3F8 perfluoropropane 8 A1 318 222 -96 1.429
C3F8 perfluoropropane 9 A1 151 81 -70 1.863
C3F8 perfluoropropane 12 A2 347 254 -93 1.364
C3F8 perfluoropropane 13 A2 276 136 -140 2.033
C3F8 perfluoropropane 19 B1 219 122 -97 1.798
C3F8 perfluoropropane 26 B2 337 238 -99 1.416
C3F8 perfluoropropane 27 B2 276 171 -105 1.616
CF2CCl2 difluorodichloroethylene 7 B1 1327 481 -846 2.761
CF2CCl2 difluorodichloroethylene 8 B1 989 245 -744 4.029
CF2CCl2 difluorodichloroethylene 11 B2 564 393 -171 1.436
CF2CCl2 difluorodichloroethylene 12 B2 323 131 -192 2.475
C6H5NO2 Nitrobenzene 36 B2 265 129 -136 2.061
C6H5CHO benzaldehyde 25 A' 224 155 -69 1.450
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.407
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 91 -32 1.356
C3H6O 2-Propen-1-ol 22 A 377 279 -99 1.354
C3H6O 2-Propen-1-ol 24 A 188 82 -106 2.293
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 139 -54 1.386
C2F4 Tetrafluoroethylene 7 B2g 508 344 -164 1.475
C2F4 Tetrafluoroethylene 9 B2u 218 152 -66 1.430
CH3CH2CHO Propanal 15 A' 271 201 -70 1.347
CH3CH2CHO Propanal 24 A" 135 70 -65 1.942
C4H8O2 1,4-Dioxane 19 Au 288 206 -82 1.395
CO2 Carbon dioxide 3 Πu 667 442 -225 1.511
C5H8 Cyclopentene 18 A' 254 68 -186 3.716
C4H8 cyclobutane 6 A1 199 101 -98 1.974
C2H3N3 1H-1,2,4-Triazole 18 A" 640 459 -181 1.396
C4H4N2 Pyridazine 13 A2 421 295 -126 1.425
C4H4N2 Pyrazine 7 Au 350 258 -92 1.358
C2H2N4 sym-tetrazine 5 Au 335 148 -187 2.271
C2H2N4 sym-tetrazine 18 B3u 254 -130 -384 -1.960
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 305 -904 3.967
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 349 -184 1.527
CF2O Carbonic difluoride 4 B1 774 567 -207 1.365
CF3CN Acetonitrile, trifluoro- 8 E 196 124 -72 1.579
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 8 Bg 529 393 -136 1.348
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 126 -49 1.393
C6F6 hexafluorobenzene 8 B2g 243 151 -92 1.614
C6F6 hexafluorobenzene 20 E2u 175 106 -69 1.658
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 120 -105 1.874
C4H6O2 2,3-Butanedione 9 Ag 614 454 -160 1.351
C4H6O2 2,3-Butanedione 16 Au 48 -76 -124 -0.633
C4H6O2 2,3-Butanedione 21 Bg 240 -71 -311 -3.397
C4H6O2 2,3-Butanedione 30 Bu 250 165 -85 1.516
C3O2 Carbon suboxide 7 Πu 61 119 58 0.513
HCNO fulminic acid 5 Π 224 -371 -595 -0.605
CH3COF Acetyl fluoride 15 A" 123 62 -61 1.986
C5H8 1,4-Pentadiene 16 A 137 261 124 0.526
C5H8 1,4-Pentadiene 17 A 102 69 -33 1.473
CH3NO3 Methyl nitrate 16 A" 758 503 -255 1.507
CH3SSCH3 Disulfide, dimethyl 13 A 117 81 -36 1.442
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 82 -56 1.690
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 83 -45 1.546
C5H8O Methyl cyclopropyl ketone 21 A' 246 172 -74 1.431
C5H8O Methyl cyclopropyl ketone 36 A" 61 21 -40 2.959
GaAs Gallium arsenide 1 Σ 215 417 202 0.515
CaO Calcium monoxide 1 Σ 732 544 -188 1.345
GeO2 Germanium dioxide 2 Σu 1062 758 -303 1.400
GeO2 Germanium dioxide 3 Πu 196 115 -81 1.704
LiOH lithium hydroxide 3 Π 257 665 408 0.386
SiF2+ Silicon difluoride cation 2 A1 350 238 -112 1.470
GeH3CH3 methyl germane 6 A2 157 113 -44 1.386
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 322 -134 1.416
Si2H6 disilane 4 A1u 131 87 -44 1.503
FCO+ Carbonyl fluoride cation 3 Π 650 388 -262 1.674
C2H5 Ethyl radical 9 A' 528 366 -162 1.444
CH3OO methylperoxy radical 12 A" 170 84 -86 2.016
CH3 Methyl radical 2 A2" 606 180 -427 3.375
CF3+ Trifluoromethyl cation 2 A2" 809 551 -258 1.468
C4H9N Cyclobutylamine 21 A' 174 27 -147 6.333
SF6 Sulfur Hexafluoride 1 A1g 774 567 -207 1.365
SF6 Sulfur Hexafluoride 4 T1u 616 341 -275 1.806
SF6 Sulfur Hexafluoride 5 T2g 525 283 -242 1.855
SF6 Sulfur Hexafluoride 6 T2u 347 198 -149 1.750
CH2OH Hydroxymethyl radical 9 A 234 496 262 0.472
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 843 -293 1.347
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 160 -104 1.655
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 96 -262 3.730
SO2F2 Sulfuryl fluoride 1 A1 1269 874 -395 1.452
SO2F2 Sulfuryl fluoride 2 A1 848 602 -246 1.408
SO2F2 Sulfuryl fluoride 3 A1 544 252 -292 2.161
SO2F2 Sulfuryl fluoride 4 A1 385 173 -212 2.219
SO2F2 Sulfuryl fluoride 5 A2 388 183 -205 2.123
SO2F2 Sulfuryl fluoride 6 B1 885 656 -229 1.349
SO2F2 Sulfuryl fluoride 7 B1 539 249 -290 2.163
SO2F2 Sulfuryl fluoride 8 B2 1502 1013 -489 1.483
SO2F2 Sulfuryl fluoride 9 B2 553 272 -281 2.030
OH- hydroxide anion 1 Σ 3738 2537 -1201 1.474
SeO2 Selenium dioxide 2 A1 373 278 -95 1.341
SO2 Sulfur dioxide 2 A1 518 356 -162 1.453
SO2 Sulfur dioxide 3 B2 1362 927 -435 1.469
SO3 Sulfur trioxide 1 A1' 1065 722 -343 1.475
SO3 Sulfur trioxide 2 A2" 498 172 -326 2.890
SO3 Sulfur trioxide 3 E' 1391 926 -465 1.502
SO3 Sulfur trioxide 4 E' 530 257 -273 2.065
HClO4 perchloric acid 2 A' 1307 838 -469 1.560
HClO4 perchloric acid 3 A' 1180 701 -479 1.682
HClO4 perchloric acid 4 A' 1038 594 -444 1.748
HClO4 perchloric acid 5 A' 711 411 -300 1.729
HClO4 perchloric acid 6 A' 569 194 -375 2.926
HClO4 perchloric acid 7 A' 548 179 -369 3.065
HClO4 perchloric acid 8 A' 405 134 -271 3.024
HClO4 perchloric acid 9 A" 1242 697 -545 1.783
HClO4 perchloric acid 10 A" 576 185 -391 3.110
HClO4 perchloric acid 11 A" 408 141 -267 2.886
HClO4 perchloric acid 12 A" 191 -87 -278 -2.198
ClFO3 Perchloryl fluoride 1 A1 1061 599 -462 1.770
ClFO3 Perchloryl fluoride 2 A1 715 448 -267 1.594
ClFO3 Perchloryl fluoride 3 A1 549 178 -371 3.087
ClFO3 Perchloryl fluoride 4 E 1315 711 -604 1.849
ClFO3 Perchloryl fluoride 5 E 589 192 -397 3.074
ClFO3 Perchloryl fluoride 6 E 405 124 -281 3.273
SiO2 silicon dioxide 3 Πu 273 127 -146 2.146
NaH sodium hydride 1 Σ 1172 1805 633 0.649
PF5 Phosphorus pentafluoride 4 A2" 575 368 -207 1.564
PF5 Phosphorus pentafluoride 6 E' 533 333 -200 1.600
PF5 Phosphorus pentafluoride 7 E' 174 58 -116 3.011
PF5 Phosphorus pentafluoride 8 E" 520 322 -198 1.614
NH3+ ammonia cation 2 A2" 903 654 -250 1.382
H2SO4 Sulfuric acid 4 A 831 567 -265 1.467
H2SO4 Sulfuric acid 5 A 548 310 -238 1.768
H2SO4 Sulfuric acid 6 A 422 231 -191 1.828
H2SO4 Sulfuric acid 7 A 379 144 -234 2.625
H2SO4 Sulfuric acid 8 A 224 130 -94 1.719
H2SO4 Sulfuric acid 12 B 882 627 -255 1.406
H2SO4 Sulfuric acid 13 B 558 306 -252 1.825
H2SO4 Sulfuric acid 14 B 506 254 -252 1.995
H2SO4 Sulfuric acid 15 B 288 204 -84 1.412
NaF sodium fluoride 1 Σ 536 783 248 0.684
MgH2 magnesium dihydride 2 Σu 1572 2086 514 0.754
HNO3 Nitric acid 6 A' 647 470 -177 1.376
HNO3 Nitric acid 7 A' 579 344 -235 1.681
HNO3 Nitric acid 8 A" 762 524 -238 1.455
SOCl2 thionyl chloride 4 A' 194 115 -79 1.690
H2O2 Hydrogen peroxide 4 A 371 178 -193 2.079
HN3 hydrogen azide 5 A' 534 395 -140 1.354
HN3 hydrogen azide 6 A" 607 438 -169 1.387
F2SO Thionyl Fluoride 1 A' 1335 987 -348 1.352
F2SO Thionyl Fluoride 3 A' 530 337 -193 1.573
F2SO Thionyl Fluoride 4 A' 378 219 -158 1.722
F2SO Thionyl Fluoride 6 A" 393 259 -134 1.516
FOOF Perfluoroperoxide 5 B 614 1062 448 0.578
GaF3 Gallium trifluoride 2 A2" 202 119 -83 1.694
GaF3 Gallium trifluoride 3 E' 745 359 -386 2.072
GaF3 Gallium trifluoride 4 E' 192 -267 -459 -0.718
PF3 Phosphorus trifluoride 2 A1 487 361 -126 1.350
SF4 Sulfur tetrafluoride 3 A1 532 340 -192 1.567
SF4 Sulfur tetrafluoride 4 A1 228 38 -190 6.038
SF4 Sulfur tetrafluoride 9 B2 475 318 -157 1.492
SiF4 Silicon tetrafluoride 2 E 268 186 -82 1.443
SiF4 Silicon tetrafluoride 4 T2 389 271 -118 1.438
SeF6 Selenium hexafluoride 1 A1g 707 524 -183 1.349
SeF6 Selenium hexafluoride 4 T1u 437 263 -174 1.664
SeF6 Selenium hexafluoride 5 T2g 405 238 -167 1.700
SeF6 Selenium hexafluoride 6 T2u 264 166 -98 1.586
AlF3 Aluminum trifluoride 2 A2" 297 193 -104 1.540
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.344
AsF5 Arsenic pentafluoride 4 A2" 400 292 -108 1.369
AsF5 Arsenic pentafluoride 6 E' 372 252 -120 1.475
AsF5 Arsenic pentafluoride 7 E' 123 24 -99 5.218
AsF5 Arsenic pentafluoride 8 E" 386 275 -111 1.406
BrF3 Bromine trifluoride 4 B1 242 169 -73 1.430
HSO3F Fluorosulfonic acid 2 A 1486 1106 -380 1.344
HSO3F Fluorosulfonic acid 5 A 896 644 -252 1.390
HSO3F Fluorosulfonic acid 6 A 823 580 -243 1.419
HSO3F Fluorosulfonic acid 7 A 562 299 -263 1.880
HSO3F Fluorosulfonic acid 8 A 551 258 -293 2.134
HSO3F Fluorosulfonic acid 9 A 518 251 -267 2.060
HSO3F Fluorosulfonic acid 10 A 409 240 -169 1.703
HSO3F Fluorosulfonic acid 11 A 390 159 -231 2.457
HSO3F Fluorosulfonic acid 12 A 266 153 -113 1.744
FNO3 Fluorine nitrate 7 A' 303 201 -102 1.506
FNO3 Fluorine nitrate 8 A" 709 451 -258 1.570
BrF5 bromine pentafluoride 1 A1 683 508 -175 1.345
BrF5 bromine pentafluoride 3 A1 369 255 -114 1.447
BrF5 bromine pentafluoride 4 B1 312 190 -122 1.646
BrF5 bromine pentafluoride 6 B2 281 167 -114 1.684
BrF5 bromine pentafluoride 8 E 415 255 -160 1.629
BrF5 bromine pentafluoride 9 E 237 147 -90 1.616
ClF3 Chlorine trifluoride 1 A1 752 559 -193 1.344
ClF3 Chlorine trifluoride 3 A1 328 199 -129 1.648
ClF3 Chlorine trifluoride 4 B1 328 206 -122 1.596
ClF3 Chlorine trifluoride 6 B2 442 260 -182 1.699
SO2Cl2 Sulfuryl chloride 1 A1 1205 873 -332 1.380
SO2Cl2 Sulfuryl chloride 2 A1 577 390 -187 1.480
SO2Cl2 Sulfuryl chloride 3 A1 408 237 -171 1.722
SO2Cl2 Sulfuryl chloride 4 A1 218 99 -119 2.204
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.808
SO2Cl2 Sulfuryl chloride 6 B1 586 410 -176 1.430
SO2Cl2 Sulfuryl chloride 7 B1 388 215 -173 1.801
SO2Cl2 Sulfuryl chloride 8 B2 1434 985 -449 1.456
SO2Cl2 Sulfuryl chloride 9 B2 362 206 -156 1.755
NH2OH hydroxylamine 9 A" 386 199 -187 1.942
ZnF Zinc monofluoride 1 Σ 620 922 302 0.673
ZnCN Zinc monocyanide 2 Σ 418 699 281 0.598
ZnCN Zinc monocyanide 3 Π 212 530 318 0.400
N2O Nitrous oxide 3 Π 596 402 -194 1.483
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.459
Cl3PO Phosphoryl chloride 5 E 333 223 -110 1.491
Cl3PO Phosphoryl chloride 6 E 187 124 -63 1.507
PCl5 Phosphorus pentachloride 7 E' 100 55 -45 1.809
PCl5 Phosphorus pentachloride 8 E" 261 194 -67 1.347
OClO Chlorine dioxide 1 A1 946 664 -282 1.425
OClO Chlorine dioxide 2 A1 448 226 -221 1.978
OClO Chlorine dioxide 3 B2 1110 607 -503 1.829
NO+ nitric oxide cation 1 Σ 2377 1712 -664 1.388
NO2 Nitrogen dioxide 2 A1 750 559 -191 1.342
N2O4 Dinitrogen tetroxide 6 B1u 755 551 -205 1.372
N2O4 Dinitrogen tetroxide 7 B2g 657 435 -222 1.509
N2O4 Dinitrogen tetroxide 9 B2u 265 23 -242 11.546
N2O4 Dinitrogen tetroxide 11 B3g 480 355 -125 1.353
N2O4 Dinitrogen tetroxide 12 B3u 425 256 -169 1.659
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.455
SF5 Sulfur pentafluoride 3 A1 554 311 -243 1.782
SF5 Sulfur pentafluoride 8 E 525 309 -215 1.696
SF5 Sulfur pentafluoride 9 E 387 195 -192 1.985
NaK Sodium Potassium 1 Σ 124 242 118 0.513
GaP Gallium monophosphide 1 Σ 284 550 266 0.516
C3 carbon trimer 3 Πu 63 -55 -119 -1.150
PO2 Phosphorus dioxide 3 B2 1328 877 -451 1.515
NaLi lithium sodium 1 Σ 257 372 116 0.689
ClNO2 Nitryl chloride 4 B1 652 466 -185 1.397
P2H4 H2PPH2 7 A 169 87 -82 1.945
F3PO Phosphoryl fluoride 2 A1 873 643 -230 1.357
F3PO Phosphoryl fluoride 3 A1 472 296 -176 1.593
F3PO Phosphoryl fluoride 5 E 482 262 -220 1.840
F3PO Phosphoryl fluoride 6 E 336 190 -146 1.765
CuF Copper monofluoride 1 Σ 623 971 348 0.641
GaH3 Gallium trihydride 3 E' 1933 2497 564 0.774
GeH3 Germyl radical 2 A1 663 257 -406 2.584
GeH3 Germyl radical 4 E 857 611 -246 1.402
KrF2 Krypton difluoride 3 Πu 235 157 -79 1.502
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 299 -124 1.416
SF5Cl sulfur chloropentafluoride 3 A1 602 382 -220 1.577
SF5Cl sulfur chloropentafluoride 4 A1 402 275 -127 1.463
SF5Cl sulfur chloropentafluoride 5 B1 625 289 -336 2.163
SF5Cl sulfur chloropentafluoride 7 B2 505 194 -311 2.599
SF5Cl sulfur chloropentafluoride 9 E 579 331 -248 1.751
SF5Cl sulfur chloropentafluoride 10 E 441 251 -190 1.758
SF5Cl sulfur chloropentafluoride 11 E 397 151 -246 2.624
AlF2Cl Aluminum chloride difluoride 4 B1 260 191 -69 1.360
GaF Gallium monofluoride 1 Σ 622 1073 450 0.580
ZnH Zinc monohydride 1 Σ 1608 2130 523 0.755
C2H4O4 Formic acid dimer 2 Ag 2949 2137 -812 1.380
C2H4O4 Formic acid dimer 9 Ag 137 229 92 0.599
C2H4O4 Formic acid dimer 13 Au 1050 85 -965 12.353
C2H4O4 Formic acid dimer 24 Bu 268 574 306 0.466
ClONO2 Chlorine nitrate 7 A' 273 176 -97 1.551
ClONO2 Chlorine nitrate 8 A" 711 476 -235 1.494
FO2 Dioxygen monofluoride 3 A' 376 194 -182 1.934
ClOO chloroperoxy radical 3 A' 201 331 130 0.608
B2H6 Diborane 14 B2u 368 265 -103 1.390
AlH4- Aluminum tetrahydride anion 3 T2 1628 2053 425 0.793
OBrO OBrO 2 A1 312 200 -112 1.563
OBrO OBrO 3 B2 849 573 -276 1.481
H2OH2O water dimer 6 A' 311 639 328 0.487
H2OH2O water dimer 7 A' 143 427 284 0.335
H2OH2O water dimer 8 A' 103 331 228 0.311
H2OH2O water dimer 10 A" 523 972 449 0.538
H2OH2O water dimer 11 A" 108 367 259 0.294
Na2 Sodium diatomic 1 Σg 159 423 264 0.376
F3- trifluoride anion 2 Σu 550 862 312 0.638
H2POH Phosphinous acid 9 A" 375 164 -212 2.295
H3+ hydrogen trimer cation 2 E' 2521 1787 -735 1.411
Mg2 Magnesium diatomic 1 Σg 51 306 255 0.167
ClOF3 Chlorine trifluoride oxide 1 A' 1222 712 -510 1.717
ClOF3 Chlorine trifluoride oxide 2 A' 694 483 -211 1.436
ClOF3 Chlorine trifluoride oxide 4 A' 482 230 -252 2.098
ClOF3 Chlorine trifluoride oxide 5 A' 319 172 -147 1.858
ClOF3 Chlorine trifluoride oxide 6 A' 224 67 -157 3.354
ClOF3 Chlorine trifluoride oxide 8 A" 499 268 -231 1.863
ClOF3 Chlorine trifluoride oxide 9 A" 412 204 -208 2.024
Al2 Aluminum diatomic 1 Σg 286 435 150 0.656
BrONO2 Bromine nitrate 8 A" 728 474 -254 1.535
ClONO chlorine nitrite 5 A' 270 169 -101 1.599
CH3BO Borane, methyloxo- 7 E 897 1447 550 0.620
ZnCH2 Zinc methylene 3 A1 514 862 349 0.596
ZnCH2 Zinc methylene 4 B1 525 259 -266 2.027
ZnCH2 Zinc methylene 6 B2 544 804 260 0.676
ONONO Nitrosyl nitrite 9 B2 380 555 175 0.685