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 MP2=FULL/6-31G
Calculated values were scaled by 0.9501.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 215 70 0.673
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
C2H2 Acetylene 4 Πg 612 375 -237 1.633
CHONH2 formamide 12 A" 289 437 148 0.661
HNCO Isocyanic acid 6 A" 656 498 -159 1.319
CBr2F2 Methane, dibromodifluoro- 3 A1 140 296 156 0.472
C3F8 perfluoropropane 13 A2 276 209 -67 1.319
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.429
C9H8 Indene 40 A" 690 492 -199 1.404
C9H8 Indene 41 A" 549 406 -143 1.352
C6H5CN phenyl cyanide 19 B1 688 508 -180 1.355
C6H5CHO benzaldehyde 32 A" 688 459 -229 1.498
C6H4O2 parabenzoquinone 16 B2g 794 585 -209 1.358
C6H4O2 parabenzoquinone 17 B2g 241 183 -58 1.315
CHCCH2CH3 1-Butyne 15 A' 197 139 -57 1.411
CHCCH2CH3 1-Butyne 24 A" 213 145 -67 1.464
C3H6O 2-Propen-1-ol 24 A 188 98 -91 1.927
C6H5Cl chlorobenzene 18 B1 685 506 -179 1.354
C3H2N2 Malononitrile 6 A1 167 124 -43 1.342
C3H2N2 Malononitrile 8 A2 367 286 -81 1.282
C3H2N2 Malononitrile 11 B1 337 265 -72 1.271
C3H2N2 Malononitrile 15 B2 366 289 -77 1.267
C4H9N Pyrrolidine 36 A" 65 6 -59 10.296
CO2 Carbon dioxide 3 Πu 667 495 -172 1.347
C5H8 Cyclopentene 18 A' 254 115 -139 2.201
C8H8 cubane 8 Eu 617 379 -238 1.627
CH2N4 1H-Tetrazole 11 A' 925 730 -195 1.267
C2H4O3 trioxolane124 21 B 193 148 -45 1.307
CH2NN diazomethane 6 B1 406 228 -178 1.784
HOCN cyanic acid 5 A' 460 320 -140 1.435
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.080
C4H2 Diacetylene 7 Πg 482 -822 -1304 -0.586
C4H2 Diacetylene 8 Πu 630 439 -191 1.435
C4H2 Diacetylene 9 Πu 231 107 -124 2.158
C2N2 Cyanogen 5 Πu 234 178 -56 1.316
C6H5F Fluorobenzene 18 B1 685 455 -230 1.507
C2H3NO3 Oxamic acid 3 A' 2600 3411 811 0.762
C2H3NO3 Oxamic acid 16 A" 984 725 -259 1.357
C2H3NO3 Oxamic acid 17 A" 815 626 -189 1.303
C2H3NO3 Oxamic acid 18 A" 745 580 -165 1.285
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.465
C3H6O Oxetane 7 A1 1018 793 -225 1.284
C3H6O Oxetane 18 B1 90 -80 -170 -1.121
C3H6O Oxetane 23 B2 1228 930 -298 1.321
HCNO fulminic acid 5 Π 224 -412 -636 -0.544
C6H4F2 1,4-difluorobenzene 16 B2g 692 435 -257 1.589
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
HCCCl Chloroacetylene 5 Π 326 241 -85 1.352
COBr2 Carbonic dibromide 4 B1 757 467 -290 1.620
COBr2 Carbonic dibromide 6 B2 512 310 -202 1.653
CH3SSCH3 Disulfide, dimethyl 10 A 509 396 -113 1.285
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.267
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.586
C6H8 1,4-Cyclohexadiene 19 B1u 108 46 -62 2.325
C4H2N2 Fumaronitrile 12 Bg 383 282 -101 1.358
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1564 -1406 1.899
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1465 -1464 1.999
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1079 -307 1.285
C5H8O Methyl cyclopropyl ketone 10 A' 1352 971 -381 1.393
C5H8O Methyl cyclopropyl ketone 11 A' 1201 879 -322 1.367
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.613
C5H8O Methyl cyclopropyl ketone 13 A' 1096 363 -733 3.021
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3023 1995 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1459 594 0.593
C5H8O Methyl cyclopropyl ketone 32 A" 822 1202 380 0.684
C5H8O Methyl cyclopropyl ketone 33 A" 601 1047 446 0.574
C5H8O Methyl cyclopropyl ketone 34 A" 265 583 318 0.455
C4H6O Cyclobutanone 13 A2 909 690 -219 1.318
GeO2 Germanium dioxide 3 Πu 196 92 -103 2.116
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.379
FCN Cyanogen fluoride 3 Π 451 308 -143 1.463
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.781
CCl2 dichloromethylene 3 B2 758 563 -195 1.346
FCO Carbonyl fluoride 1 A' 1862 2350 488 0.792
FCO+ Carbonyl fluoride cation 3 Π 650 425 -225 1.529
C2H Ethynyl radical 3 Π 372 770 399 0.482
CH3OO methylperoxy radical 12 A" 170 116 -54 1.465
CH3 Methyl radical 2 A2" 606 459 -147 1.320
SF6 Sulfur Hexafluoride 1 A1g 774 567 -206 1.364
SF6 Sulfur Hexafluoride 4 T1u 616 382 -233 1.610
SF6 Sulfur Hexafluoride 5 T2g 525 322 -203 1.630
SF6 Sulfur Hexafluoride 6 T2u 347 210 -137 1.652
CH2OH Hydroxymethyl radical 9 A 234 418 184 0.560
SO2F2 Sulfuryl fluoride 1 A1 1269 993 -276 1.278
SO2F2 Sulfuryl fluoride 2 A1 848 626 -222 1.355
SO2F2 Sulfuryl fluoride 3 A1 544 363 -181 1.497
SO2F2 Sulfuryl fluoride 4 A1 385 222 -163 1.733
SO2F2 Sulfuryl fluoride 5 A2 388 228 -160 1.705
SO2F2 Sulfuryl fluoride 6 B1 885 657 -228 1.347
SO2F2 Sulfuryl fluoride 7 B1 539 328 -211 1.642
SO2F2 Sulfuryl fluoride 8 B2 1502 1147 -355 1.309
SO2F2 Sulfuryl fluoride 9 B2 553 350 -203 1.579
HCCF Fluoroacetylene 5 Π 367 189 -178 1.947
CH3CO Acetyl radical 4 A' 1420 3013 1593 0.471
OH- hydroxide anion 1 Σ 3738 3102 -636 1.205
CHCl2 dichloromethyl radical 4 A' 190 272 82 0.698
SO2 Sulfur dioxide 1 A1 1151 912 -240 1.263
SO2 Sulfur dioxide 2 A1 518 381 -137 1.359
SeS- selenium monosulfide anion 1 Σ 469 342 -127 1.371
SeS Selenium monosulfide 1 Σ 556 386 -170 1.441
C2Cl2 dichloroacetylene 4 Πg 333 262 -71 1.271
C2Cl2+ dichloroacetylene cation 4 Πg 318 160 -157 1.981
C2Cl2+ dichloroacetylene cation 5 Πu 233 145 -88 1.612
HClO4 perchloric acid 2 A' 1307 964 -343 1.356
HClO4 perchloric acid 3 A' 1180 755 -425 1.562
HClO4 perchloric acid 4 A' 1038 688 -350 1.509
HClO4 perchloric acid 5 A' 711 440 -271 1.617
HClO4 perchloric acid 6 A' 569 338 -231 1.683
HClO4 perchloric acid 7 A' 548 291 -257 1.885
HClO4 perchloric acid 8 A' 405 210 -195 1.933
HClO4 perchloric acid 9 A" 1242 747 -495 1.663
HClO4 perchloric acid 10 A" 576 345 -231 1.670
HClO4 perchloric acid 11 A" 408 224 -184 1.825
HClO4 perchloric acid 12 A" 191 -58 -249 -3.297
NH3 Ammonia 2 A1 950 667 -283 1.425
SOCl2 thionyl chloride 2 A' 492 298 -194 1.650
SOCl2 thionyl chloride 3 A' 344 210 -134 1.635
SOCl2 thionyl chloride 4 A' 194 88 -106 2.200
SOCl2 thionyl chloride 5 A" 455 291 -164 1.566
SOCl2 thionyl chloride 6 A" 284 176 -108 1.611
H2O2 Hydrogen peroxide 4 A 371 152 -219 2.438
N2 Nitrogen diatomic 1 Σg 2359 1861 -497 1.267
O2 Oxygen diatomic 1 Σg 1580 873 -708 1.811
O2+ diatomic oxygen cation 1 Σg 1906 197 -1708 9.654
Cl2 Chlorine diatomic 1 Σg 560 420 -139 1.331
HN3 hydrogen azide 4 A' 1151 894 -257 1.287
HN3 hydrogen azide 6 A" 607 437 -170 1.390
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.455
F2SO Thionyl Fluoride 2 A' 808 608 -200 1.329
F2SO Thionyl Fluoride 3 A' 530 365 -166 1.454
F2SO Thionyl Fluoride 4 A' 378 216 -162 1.748
F2SO Thionyl Fluoride 5 A" 747 576 -171 1.297
F2SO Thionyl Fluoride 6 A" 393 262 -131 1.498
FOOF Perfluoroperoxide 1 A 1210 724 -486 1.671
FOOF Perfluoroperoxide 4 A 202 158 -44 1.274
SF4 Sulfur tetrafluoride 1 A1 892 684 -208 1.303
SF4 Sulfur tetrafluoride 3 A1 532 387 -145 1.375
SF4 Sulfur tetrafluoride 4 A1 228 75 -153 3.035
SeF6 Selenium hexafluoride 4 T1u 437 337 -100 1.296
SeF6 Selenium hexafluoride 5 T2g 405 307 -98 1.321
SeF6 Selenium hexafluoride 6 T2u 264 194 -70 1.364
BrF3 Bromine trifluoride 1 A1 675 533 -142 1.265
BrF3 Bromine trifluoride 2 A1 552 435 -117 1.270
BrF3 Bromine trifluoride 4 B1 242 189 -53 1.283
BrF5 bromine pentafluoride 1 A1 683 489 -194 1.396
BrF5 bromine pentafluoride 2 A1 587 416 -171 1.409
BrF5 bromine pentafluoride 3 A1 369 282 -87 1.310
BrF5 bromine pentafluoride 4 B1 312 221 -91 1.412
BrF5 bromine pentafluoride 6 B2 281 179 -102 1.570
BrF5 bromine pentafluoride 8 E 415 306 -109 1.355
BrF5 bromine pentafluoride 9 E 237 164 -73 1.441
ClF+ clorine monofluoride cation 1 Σ 870 1780 910 0.489
ClF3 Chlorine trifluoride 1 A1 752 574 -178 1.310
ClF3 Chlorine trifluoride 2 A1 529 346 -183 1.528
ClF3 Chlorine trifluoride 3 A1 328 183 -145 1.790
ClF3 Chlorine trifluoride 4 B1 328 206 -122 1.596
ClF3 Chlorine trifluoride 6 B2 442 280 -162 1.581
ZnCN Zinc monocyanide 3 Π 212 131 -81 1.621
GeCl Germanium monochloride 1 Σ 408 322 -86 1.266
N2O Nitrous oxide 3 Π 596 367 -229 1.623
S2Cl2 Disulfur dichloride 1 A 546 377 -169 1.447
S2Cl2 Disulfur dichloride 3 A 202 143 -59 1.414
S2Cl2 Disulfur dichloride 4 A 95 68 -27 1.397
S2Cl2 Disulfur dichloride 6 B 244 172 -72 1.415
NCl3 nitrogen trichloride 1 A1 538 414 -124 1.301
NCl3 nitrogen trichloride 2 A1 349 276 -73 1.263
NCl3 nitrogen trichloride 3 E 642 495 -147 1.296
NCl3 nitrogen trichloride 4 E 257 199 -58 1.293
NO Nitric oxide 1 Σ 1904 4322 2418 0.441
NO+ nitric oxide cation 1 Σ 2377 1671 -706 1.423
S8 Octasulfur 1 A1 475 353 -122 1.345
S8 Octasulfur 2 A1 218 154 -64 1.414
S8 Octasulfur 4 B2 243 183 -60 1.331
S8 Octasulfur 5 E1 471 352 -119 1.337
S8 Octasulfur 6 E1 191 141 -50 1.357
S8 Octasulfur 7 E2 475 365 -110 1.301
S8 Octasulfur 8 E2 152 113 -39 1.348
S8 Octasulfur 11 E3 248 180 -68 1.375
N2O3 Dinitrogen trioxide 5 A' 627 479 -148 1.310
N2O3 Dinitrogen trioxide 7 A' 205 130 -75 1.576
N2O3 Dinitrogen trioxide 9 A" 63 168 105 0.375
SCl2 Sulfur dichloride 1 A1 525 393 -132 1.337
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.436
SCl2 Sulfur dichloride 3 B2 535 402 -133 1.330
NS Mononitrogen monosulfide 1 Σ 1219 688 -531 1.772
NS+ nitrogen sulfide cation 1 Σ 1415 757 -658 1.869
VO Vanadium monoxide 1 Σ 1011 2436 1425 0.415
C3 carbon trimer 3 Πu 63 -144 -207 -0.442
C5H5- cylopentadienyl anion 8 E1" 625 474 -151 1.319
C5H5- cylopentadienyl anion 14 E2" 600 431 -169 1.391
TiO Titanium monoxide 1 Σ 1009 1713 704 0.589
PO2 Phosphorus dioxide 3 B2 1328 2381 1053 0.558
CaOH Calcium monohydroxide 2 Σ 353 582 229 0.607
P2 Phosphorus diatomic 1 Σg 781 509 -271 1.533
Se2 Selenium diatomic 1 Σg 385 268 -117 1.438
AsP Arsenic monophosphide 1 Σ 604 414 -190 1.459
PS+ phosphorus monosulfide cation 1 Σ 845 555 -290 1.523
S3- Sulfur trimer anion 3 B2 594 -942 -1536 -0.631
S3 Sulfur trimer 1 A1 581 451 -130 1.290
S3 Sulfur trimer 2 A1 281 206 -75 1.366
Si2 Silicon diatomic 1 Σg 511 393 -118 1.299
AlCl Aluminum monochloride 1 Σ 482 380 -102 1.268
SiH- silicon monohydride anion 1 Σ 2175 1643 -532 1.324
SF5Cl sulfur chloropentafluoride 2 A1 707 542 -165 1.304
SF5Cl sulfur chloropentafluoride 3 A1 602 409 -193 1.471
SF5Cl sulfur chloropentafluoride 4 A1 402 268 -134 1.501
SF5Cl sulfur chloropentafluoride 5 B1 625 307 -318 2.035
SF5Cl sulfur chloropentafluoride 7 B2 505 207 -298 2.437
SF5Cl sulfur chloropentafluoride 9 E 579 357 -222 1.624
SF5Cl sulfur chloropentafluoride 10 E 441 264 -177 1.667
SF5Cl sulfur chloropentafluoride 11 E 397 161 -236 2.460
SF2 sulfur difluoride 2 A1 355 249 -106 1.423
SO Sulfur monoxide 1 Σ 1069 606 -463 1.764
BrCl Bromine monochloride 1 Σ 444 347 -98 1.282
BrF+ bromine fluoride cation 1 Σ 750 1511 761 0.496
HOClO Chlorous acid 4 A 592 338 -254 1.752
H3O+ hydronium cation 2 A1 954 525 -430 1.819
PO Phosphorus monoxide 1 Σ 1233 5207 3973 0.237
PO+ phosphorus monoxide cation 1 Σ 1405 918 -487 1.530
ClONO2 Chlorine nitrate 5 A' 563 397 -167 1.420
ClONO2 Chlorine nitrate 6 A' 434 267 -167 1.625
ClONO2 Chlorine nitrate 7 A' 273 180 -93 1.518
ClONO2 Chlorine nitrate 8 A" 711 556 -155 1.280
ClONO2 Chlorine nitrate 9 A" 124 89 -35 1.392
CaCl calcium monochloride 1 Σ 368 289 -78 1.271
SCN thiocyanato radical 1 Σ 1942 2809 867 0.691
PN+ phosphorus nitride cation 1 Σ 1200 817 -383 1.469
OBrO OBrO 3 B2 849 574 -275 1.480
BrOBr Bromine oxide 1 A1 533 409 -124 1.304
H2POH Phosphinous acid 9 A" 375 228 -148 1.649
AsN Arsenic mononitride 1 Σ 1069 618 -451 1.730
Mg2 Magnesium diatomic 1 Σg 51 19 -32 2.652
BrONO2 Bromine nitrate 5 A' 564 387 -177 1.458
ZnCH3 Zinc monomethyl 6 E 315 627 312 0.503
NNS Nitrogen sulfide 1 Σ 2048 1511 -536 1.355
ClONO chlorine nitrite 2 A' 858 671 -187 1.278
ClONO chlorine nitrite 4 A' 406 317 -89 1.282
ClONO chlorine nitrite 5 A' 270 176 -94 1.538
CH3BO Borane, methyloxo- 7 E 897 1462 565 0.613
BrONO Bromine nitrite 2 A' 836 633 -203 1.321
BrONO Bromine nitrite 4 A' 391 286 -105 1.367
HSO3 HOSO2 3 A 1296 1019 -277 1.272
HSO3 HOSO2 6 A 538 357 -181 1.508
ONONO Nitrosyl nitrite 2 A1 974 736 -237 1.322
ONONO Nitrosyl nitrite 3 A1 395 308 -87 1.284
ONONO Nitrosyl nitrite 6 B1 140 106 -34 1.316
ONONO Nitrosyl nitrite 8 B2 705 546 -158 1.290
ONONO Nitrosyl nitrite 9 B2 380 236 -144 1.612