National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.351
CH3OH Methyl alcohol 12 A" 200 381 181 0.525
HNCO Isocyanic acid 6 A" 656 469 -187 1.399
CHONH2 formamide 12 A" 289 -125 -414 -2.301
CF2Cl2 difluorodichloromethane 4 A1 262 194 -68 1.352
CF3Cl Methane, chlorotrifluoro- 6 E 350 253 -97 1.382
CH3COCl Acetyl Chloride 15 A" 166 106 -60 1.561
CF4 Carbon tetrafluoride 2 E 435 315 -120 1.382
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 194 -82 1.423
C3F8 perfluoropropane 27 B2 276 171 -105 1.616
C3F8 perfluoropropane 26 B2 337 238 -99 1.416
C3F8 perfluoropropane 19 B1 219 122 -97 1.798
C3F8 perfluoropropane 13 A2 276 136 -140 2.033
C3F8 perfluoropropane 12 A2 347 254 -93 1.364
C3F8 perfluoropropane 9 A1 151 81 -70 1.863
C3F8 perfluoropropane 8 A1 318 222 -96 1.429
C3F8 perfluoropropane 7 A1 383 281 -102 1.365
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.468
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
CF2O Carbonic difluoride 4 B1 774 567 -207 1.365
CF3CN Acetonitrile, trifluoro- 8 E 196 124 -72 1.579
HCNO fulminic acid 5 Π 224 -371 -595 -0.605
C4H6O2 2,3-Butanedione 30 Bu 250 165 -85 1.516
C4H6O2 2,3-Butanedione 21 Bg 240 -71 -311 -3.397
C4H6O2 2,3-Butanedione 16 Au 48 -76 -124 -0.633
C4H6O2 2,3-Butanedione 9 Ag 614 454 -160 1.351
CH3COF Acetyl fluoride 15 A" 123 62 -61 1.986
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 120 -105 1.874
C3O2 Carbon suboxide 7 Πu 61 119 58 0.513
C5H8 1,4-Pentadiene 16 A 137 261 124 0.526
C5H8 1,4-Pentadiene 17 A 102 69 -33 1.473
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.530
COBr2 Carbonic dibromide 4 B1 757 458 -299 1.653
CH3SSCH3 Disulfide, dimethyl 13 A 117 81 -36 1.442
CH3NO3 Methyl nitrate 16 A" 758 503 -255 1.507
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 82 -56 1.690
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1644 -1326 1.807
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1407 -1522 2.081
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1017 -369 1.364
C5H8O Methyl cyclopropyl ketone 10 A' 1352 924 -428 1.463
C5H8O Methyl cyclopropyl ketone 11 A' 1201 889 -312 1.351
C5H8O Methyl cyclopropyl ketone 12 A' 1170 695 -475 1.684
C5H8O Methyl cyclopropyl ketone 13 A' 1096 318 -778 3.443
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3086 2058 0.333
C5H8O Methyl cyclopropyl ketone 31 A" 865 1369 504 0.632
C5H8O Methyl cyclopropyl ketone 33 A" 601 970 369 0.620
C5H8O Methyl cyclopropyl ketone 34 A" 265 526 261 0.504
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
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
OH- hydroxide anion 1 Σ 3738 2537 -1201 1.474
CF3+ Trifluoromethyl cation 2 A2" 809 551 -258 1.468
CH3 Methyl radical 2 A2" 606 180 -427 3.375
SO2F2 Sulfuryl fluoride 9 B2 553 272 -281 2.030
SO2F2 Sulfuryl fluoride 8 B2 1502 1013 -489 1.483
SO2F2 Sulfuryl fluoride 7 B1 539 249 -290 2.163
SO2F2 Sulfuryl fluoride 6 B1 885 656 -229 1.349
SO2F2 Sulfuryl fluoride 5 A2 388 183 -205 2.123
SO2F2 Sulfuryl fluoride 4 A1 385 173 -212 2.219
SO2F2 Sulfuryl fluoride 3 A1 544 252 -292 2.161
SO2F2 Sulfuryl fluoride 2 A1 848 602 -246 1.408
SO2F2 Sulfuryl fluoride 1 A1 1269 874 -395 1.452
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 96 -262 3.730
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 160 -104 1.655
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 843 -293 1.347
SO2 Sulfur dioxide 2 A1 518 356 -162 1.453
SO2 Sulfur dioxide 3 B2 1362 927 -435 1.469
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
C2Cl2+ dichloroacetylene cation 5 Πu 233 151 -82 1.547
H2SO4 Sulfuric acid 12 B 882 627 -255 1.406
H2SO4 Sulfuric acid 13 B 558 306 -252 1.825
NH3+ ammonia cation 2 A2" 903 654 -250 1.382
NaF sodium fluoride 1 Σ 536 783 248 0.684
MgH2 magnesium dihydride 2 Σu 1572 2088 516 0.753
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
FOOF Perfluoroperoxide 5 B 614 1062 448 0.578
PF3 Phosphorus trifluoride 2 A1 487 361 -126 1.350
H2SO4 Sulfuric acid 4 A 831 567 -265 1.467
SeO2 Selenium dioxide 2 A1 373 278 -95 1.341
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
C4H9N Cyclobutylamine 21 A' 174 27 -147 6.333
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
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
BF3+ boron trifluoride cation 3 E' 1662 1027 -635 1.619
BF3+ boron trifluoride cation 4 E' 411 252 -159 1.634
PF5 Phosphorus pentafluoride 4 A2" 575 368 -207 1.564
PF5 Phosphorus pentafluoride 6 E' 533 333 -200 1.600
ZnCN Zinc monocyanide 2 Σ 418 699 281 0.598
ZnCN Zinc monocyanide 3 Π 212 530 318 0.400
PF5 Phosphorus pentafluoride 7 E' 174 58 -116 3.011
PF5 Phosphorus pentafluoride 8 E" 520 322 -198 1.614
H2SO4 Sulfuric acid 14 B 506 254 -252 1.995
H2SO4 Sulfuric acid 15 B 288 204 -84 1.412
SOCl2 thionyl chloride 4 A' 194 115 -79 1.690
H2O2 Hydrogen peroxide 4 A 371 178 -193 2.079
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
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
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
NO+ nitric oxide cation 1 Σ 2377 1712 -664 1.388
FNO3 Fluorine nitrate 7 A' 303 201 -102 1.506
FNO3 Fluorine nitrate 8 A" 709 451 -258 1.570
SiF4 Silicon tetrafluoride 2 E 268 186 -82 1.443
SiF4 Silicon tetrafluoride 4 T2 389 271 -118 1.438
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
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.455
BrF3 Bromine trifluoride 4 B1 242 169 -73 1.430
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
AlF3 Aluminum trifluoride 2 A2" 297 193 -104 1.540
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.344
BrF5 bromine pentafluoride 9 E 237 147 -90 1.616
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
PO2 Phosphorus dioxide 3 B2 1328 877 -451 1.515
NaLi lithium sodium 1 Σ 257 372 116 0.689
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
ClNO2 Nitryl chloride 4 B1 652 466 -185 1.397
H2S2 Disulfane 4 A 417 311 -106 1.342
HN3 hydrogen azide 5 A' 534 395 -140 1.354
HN3 hydrogen azide 6 A" 607 438 -169 1.387
CuF Copper monofluoride 1 Σ 623 971 348 0.641
NO2 Nitrogen dioxide 2 A1 750 559 -191 1.342
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
F3PO Phosphoryl fluoride 2 A1 873 643 -230 1.357
F3PO Phosphoryl fluoride 3 A1 472 296 -176 1.593
NaK Sodium Potassium 1 Σ 124 242 118 0.513
F3PO Phosphoryl fluoride 5 E 482 262 -220 1.840
F3PO Phosphoryl fluoride 6 E 336 190 -146 1.765
AlF2Cl Aluminum chloride difluoride 4 B1 260 191 -69 1.360
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
GaF Gallium monofluoride 1 Σ 622 1073 450 0.580
ZnH Zinc monohydride 1 Σ 1608 2130 523 0.755
GaH3 Gallium trihydride 3 E' 1933 2497 564 0.774
N2O Nitrous oxide 3 Π 596 402 -194 1.483
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 299 -124 1.416
C3 carbon trimer 3 Πu 63 -55 -119 -1.150
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
P2H4 H2PPH2 7 A 169 87 -82 1.945
PCl5 Phosphorus pentachloride 7 E' 100 55 -45 1.809
PCl5 Phosphorus pentachloride 8 E" 261 194 -67 1.347
GeH3 Germyl radical 2 A1 663 257 -406 2.584
GeH3 Germyl radical 4 E 857 611 -246 1.402
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
KrF2 Krypton difluoride 3 Πu 235 157 -79 1.502
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
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
SeF6 Selenium hexafluoride 1 A1g 707 524 -183 1.349
ClOO chloroperoxy radical 3 A' 201 331 130 0.608
AlH4- Aluminum tetrahydride anion 3 T2 1628 2053 425 0.793
H2OH2O water dimer 6 A' 311 639 328 0.487
H2OH2O water dimer 7 A' 143 428 285 0.334
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
H2POH Phosphinous acid 9 A" 375 164 -212 2.295
Mg2 Magnesium diatomic 1 Σg 51 306 255 0.167
Al2 Aluminum diatomic 1 Σg 286 435 150 0.656
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
F3- trifluoride anion 2 Σu 550 862 312 0.638
OBrO OBrO 3 B2 849 573 -276 1.481
OBrO OBrO 2 A1 312 200 -112 1.563
B2H6 Diborane 14 B2u 368 265 -103 1.390
ClONO2 Chlorine nitrate 8 A" 711 476 -235 1.494
ClONO2 Chlorine nitrate 7 A' 273 176 -97 1.551
ONONO Nitrosyl nitrite 9 B2 380 555 175 0.685
BrONO2 Bromine nitrate 8 A" 728 474 -254 1.535
FO2 Dioxygen monofluoride 3 A' 376 194 -182 1.934
CH3BO Borane, methyloxo- 7 E 897 1447 550 0.620
H3+ hydrogen trimer cation 2 E' 2521 1787 -735 1.411
ClONO chlorine nitrite 5 A' 270 169 -101 1.599