National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 QCISD/6-31G
Calculated values were scaled by 0.9636.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
C2H4+ Ethylene cation 4 Au 84 -313 -397 -0.269
C2H2 Acetylene 4 Πg 612 422 -190 1.451
CH3SH+ Methanethiol cation 8 A' 687 539 -148 1.276
CHONH2 formamide 12 A" 289 441 153 0.654
HNCO Isocyanic acid 4 A' 777 616 -161 1.261
HNCO Isocyanic acid 6 A" 656 503 -154 1.306
C3F8 perfluoropropane 13 A2 276 212 -64 1.305
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.408
C10H8 naphthalene 27 B2g 770 427 -343 1.801
C10H8 naphthalene 28 B2g 461 254 -207 1.818
C9H8 Indene 40 A" 690 535 -155 1.290
C6H4O2 parabenzoquinone 16 B2g 794 627 -167 1.266
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.282
CHCCH2CH3 1-Butyne 15 A' 197 156 -40 1.256
C3H6O 2-Propen-1-ol 24 A 188 94 -94 1.997
C3H2N2 Malononitrile 6 A1 167 130 -37 1.286
C4H9N Pyrrolidine 36 A" 65 22 -43 2.971
CO2 Carbon dioxide 3 Πu 667 516 -151 1.293
C5H8 Cyclopentene 18 A' 254 104 -150 2.438
C8H8 cubane 8 Eu 617 465 -152 1.328
CH2N4 1H-Tetrazole 11 A' 925 738 -187 1.253
C2H4O3 trioxolane124 21 B 193 148 -45 1.304
C2H2N4 sym-tetrazine 13 B2u 883 614 -269 1.439
HOCN cyanic acid 5 A' 460 315 -145 1.462
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.079
C4H2 Diacetylene 7 Πg 482 -777 -1259 -0.620
C4H2 Diacetylene 8 Πu 630 487 -143 1.292
C4H2 Diacetylene 9 Πu 231 117 -114 1.979
C2N2 Cyanogen 4 Πg 503 399 -104 1.260
C2N2 Cyanogen 5 Πu 234 182 -52 1.288
C6H5F Fluorobenzene 18 B1 685 525 -160 1.305
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 16 A" 984 727 -257 1.353
C2H3NO3 Oxamic acid 17 A" 815 621 -194 1.311
C2H3NO3 Oxamic acid 18 A" 745 580 -165 1.283
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.727
C3H6O Oxetane 7 A1 1018 805 -213 1.264
C3H6O Oxetane 18 B1 90 -41 -131 -2.194
C3H6O Oxetane 23 B2 1228 926 -302 1.326
HCNO fulminic acid 3 Σ 1254 994 -260 1.262
HCNO fulminic acid 4 Π 537 424 -113 1.267
HCNO fulminic acid 5 Π 224 -122 -346 -1.835
C6H4F2 1,4-difluorobenzene 16 B2g 692 504 -188 1.373
CH3OC2H5 Ethane, methoxy- 29 A" 248 192 -56 1.295
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.276
CH3SSCH3 Disulfide, dimethyl 10 A 509 384 -125 1.325
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.271
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.614
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.269
C6H8 1,4-Cyclohexadiene 19 B1u 108 74 -34 1.456
C6H6 Benzvalene 10 A1 996 774 -222 1.287
C4H2N2 Fumaronitrile 12 Bg 383 298 -85 1.287
H2CS- thioformaldehyde anion 4 B1 450 121 -329 3.711
C4H6O Cyclobutanone 13 A2 909 699 -210 1.300
GeO2 Germanium dioxide 3 Πu 196 102 -94 1.920
SiF2+ Silicon difluoride cation 2 A1 350 248 -102 1.414
FCN Cyanogen fluoride 3 Π 451 316 -135 1.428
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.367
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.744
CCl2 dichloromethylene 1 A1 730 554 -176 1.318
CCl2 dichloromethylene 2 A1 335 261 -75 1.286
CCl2 dichloromethylene 3 B2 758 545 -213 1.390
CFCl chlorofluoromethylene 2 A' 753 599 -154 1.258
CFCl chlorofluoromethylene 3 A' 447 345 -102 1.296
FCO+ Carbonyl fluoride cation 3 Π 650 436 -214 1.491
CH3 Methyl radical 2 A2" 606 483 -124 1.257
SF6 Sulfur Hexafluoride 1 A1g 774 589 -184 1.313
SF6 Sulfur Hexafluoride 4 T1u 616 395 -220 1.558
SF6 Sulfur Hexafluoride 5 T2g 525 332 -193 1.580
SF6 Sulfur Hexafluoride 6 T2u 347 218 -129 1.589
CH2OH Hydroxymethyl radical 9 A 234 410 176 0.570
ClCO carbonyl monochloride 2 A' 570 71 -499 7.985
ClCO carbonyl monochloride 3 A' 335 70 -265 4.783
HCCN cyanomethylene 5 Π 129 -563 -692 -0.229
SO2F2 Sulfuryl fluoride 1 A1 1269 840 -429 1.511
SO2F2 Sulfuryl fluoride 2 A1 848 620 -228 1.367
SO2F2 Sulfuryl fluoride 3 A1 544 333 -211 1.631
SO2F2 Sulfuryl fluoride 4 A1 385 229 -156 1.684
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.740
SO2F2 Sulfuryl fluoride 7 B1 539 298 -241 1.807
SO2F2 Sulfuryl fluoride 8 B2 1502 925 -577 1.624
SO2F2 Sulfuryl fluoride 9 B2 553 332 -221 1.664
HCCF Fluoroacetylene 5 Π 367 216 -151 1.697
CS carbon monosulfide 1 Σ 1285 1020 -265 1.260
HNCS Isothiocyanic acid 4 A' 615 449 -166 1.370
HNCS Isothiocyanic acid 6 A" 539 372 -167 1.450
CH3SO2NH2 methanesulfonamide 10 A' 778 613 -165 1.270
CH3SO2NH2 methanesulfonamide 11 A' 689 525 -164 1.313
CH3SO2NH2 methanesulfonamide 12 A' 533 338 -195 1.575
CH3SO2NH2 methanesulfonamide 13 A' 493 299 -194 1.651
CH3SO2NH2 methanesulfonamide 14 A' 318 218 -100 1.461
CH3SO2NH2 methanesulfonamide 21 A" 429 276 -153 1.554
HO2 Hydroperoxy radical 3 A' 1098 841 -257 1.305
C6H6 Trimethylenecycopropane 10 A2" 212 166 -46 1.280
C6H6 Trimethylenecycopropane 20 E" 340 232 -108 1.463
OH- hydroxide anion 1 Σ 3738 2985 -753 1.252
CCl+ carbon monochloride cation 1 Σ 1175 751 -424 1.564
CBr Carbon monobromide 1 Σ 728 510 -218 1.427
CBr2 dibromomethylene 1 A1 598 458 -140 1.306
CBr2 dibromomethylene 3 B2 660 483 -177 1.366
SeO2 Selenium dioxide 1 A1 922 702 -220 1.313
SeO2 Selenium dioxide 2 A1 373 294 -78 1.266
SeO2 Selenium dioxide 3 B2 966 616 -350 1.568
SO2 Sulfur dioxide 1 A1 1151 761 -391 1.513
SO2 Sulfur dioxide 2 A1 518 351 -167 1.474
SO2 Sulfur dioxide 3 B2 1362 615 -747 2.214
SeS- selenium monosulfide anion 1 Σ 469 352 -117 1.332
NH3 Ammonia 2 A1 950 742 -208 1.280
H2O2 Hydrogen peroxide 4 A 371 135 -236 2.739
H2O Water 1 A1 3657 2349 -1308 1.557
H2O Water 3 B2 3756 2474 -1282 1.518
CuCl Copper monochloride 1 Σ 418 265 -153 1.578
O2 Oxygen diatomic 1 Σg 1484 1145 -338 1.295
Cl2 Chlorine diatomic 1 Σg 560 386 -174 1.449
HN3 hydrogen azide 6 A" 607 456 -151 1.332
MgF2 Magnesium fluoride 3 Πu 165 115 -50 1.435
F2SO Thionyl Fluoride 1 A' 1335 854 -481 1.563
F2SO Thionyl Fluoride 3 A' 530 346 -185 1.535
F2SO Thionyl Fluoride 4 A' 378 226 -152 1.674
F2SO Thionyl Fluoride 6 A" 393 253 -139 1.548
FOOF Perfluoroperoxide 1 A 1210 730 -480 1.657
FOOF Perfluoroperoxide 4 A 202 153 -49 1.317
SF4 Sulfur tetrafluoride 1 A1 892 700 -192 1.274
SF4 Sulfur tetrafluoride 3 A1 532 387 -145 1.375
SF4 Sulfur tetrafluoride 4 A1 228 94 -134 2.422
SeF6 Selenium hexafluoride 4 T1u 437 349 -88 1.253
SeF6 Selenium hexafluoride 5 T2g 405 317 -88 1.277
SeF6 Selenium hexafluoride 6 T2u 264 202 -62 1.305
BeCl2 Beryllium chloride 3 Πu 238 191 -47 1.246
BrF3 Bromine trifluoride 1 A1 675 534 -141 1.265
BrF5 bromine pentafluoride 1 A1 683 519 -164 1.315
BrF5 bromine pentafluoride 2 A1 587 444 -143 1.321
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.282
BrF5 bromine pentafluoride 4 B1 312 228 -84 1.370
BrF5 bromine pentafluoride 8 E 415 317 -98 1.310
BrF5 bromine pentafluoride 9 E 237 168 -69 1.410
ClF3 Chlorine trifluoride 1 A1 752 546 -206 1.378
ClF3 Chlorine trifluoride 2 A1 529 376 -153 1.406
ClF3 Chlorine trifluoride 3 A1 328 178 -150 1.846
ClF3 Chlorine trifluoride 4 B1 328 218 -110 1.508
ClF3 Chlorine trifluoride 6 B2 442 267 -175 1.655
GeCl Germanium monochloride 1 Σ 408 317 -91 1.288
N2O Nitrous oxide 2 Σ 1298 1017 -281 1.276
N2O Nitrous oxide 3 Π 596 327 -270 1.826
S2Cl2 Disulfur dichloride 1 A 546 372 -174 1.468
S2Cl2 Disulfur dichloride 2 A 466 358 -108 1.303
S2Cl2 Disulfur dichloride 3 A 202 140 -62 1.444
S2Cl2 Disulfur dichloride 4 A 95 65 -30 1.453
S2Cl2 Disulfur dichloride 5 B 461 361 -100 1.278
S2Cl2 Disulfur dichloride 6 B 244 169 -75 1.446
NCl3 nitrogen trichloride 2 A1 349 265 -84 1.319
NCl3 nitrogen trichloride 3 E 642 512 -130 1.255
NCl3 nitrogen trichloride 4 E 257 198 -59 1.296
O3 Ozone 1 A1 1110 865 -245 1.283
O3 Ozone 2 A1 705 531 -174 1.329
O3 Ozone 3 B2 1042 -1274 -2316 -0.818
OClO- Chlorine dioxide anion 1 A1 790 525 -265 1.504
OClO- Chlorine dioxide anion 2 A1 418 224 -194 1.864
OClO- Chlorine dioxide anion 3 B2 823 551 -272 1.494
GeCl2 Germanium dichloride 1 A1 409 324 -85 1.264
NO- nitric oxide anion 1 Σ 1363 1058 -305 1.289
NO2 Nitrogen dioxide 3 B2 1618 1234 -384 1.311
S8 Octasulfur 1 A1 475 350 -125 1.357
S8 Octasulfur 2 A1 218 155 -63 1.406
S8 Octasulfur 3 B1 411 322 -89 1.277
S8 Octasulfur 4 B2 243 180 -63 1.351
S8 Octasulfur 5 E1 471 349 -122 1.350
S8 Octasulfur 6 E1 191 140 -51 1.363
S8 Octasulfur 7 E2 475 362 -113 1.314
S8 Octasulfur 8 E2 152 111 -41 1.368
S8 Octasulfur 10 E3 437 342 -95 1.279
S8 Octasulfur 11 E3 248 177 -71 1.397
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.471
SCl2 Sulfur dichloride 1 A1 525 376 -149 1.397
SCl2 Sulfur dichloride 2 A1 208 141 -67 1.476
SCl2 Sulfur dichloride 3 B2 535 387 -148 1.384
SF5 Sulfur pentafluoride 2 A1 633 493 -140 1.285
SF5 Sulfur pentafluoride 3 A1 554 312 -241 1.773
SF5 Sulfur pentafluoride 8 E 525 305 -220 1.721
SF5 Sulfur pentafluoride 9 E 387 195 -193 1.990
C3O Tricarbon monoxide 5 Π 109 -94 -203 -1.165
GeS Germanium monosulfide 1 Σ 579 457 -122 1.268
NS Mononitrogen monosulfide 1 Σ 1219 905 -313 1.346
NS+ nitrogen sulfide cation 1 Σ 1415 1072 -343 1.320
NSe Nitrogen monoselenide 1 Σ 955 633 -322 1.509
C3 carbon trimer 3 Πu 63 -192 -255 -0.331
SiP Silicon monophosphide 1 Σ 616 462 -154 1.332
Se2 Selenium diatomic 1 Σg 385 298 -87 1.292
NCl nitrogen monochloride 1 Σ 828 586 -242 1.414
PS phosphorus sulfide 1 Σ 739 498 -241 1.484
PS+ phosphorus monosulfide cation 1 Σ 845 609 -236 1.388
ClOOCl Dichlorine dioxide 5 B 653 519 -134 1.258
S3- Sulfur trimer anion 3 B2 594 427 -168 1.393
S3 Sulfur trimer 1 A1 581 421 -160 1.381
S3 Sulfur trimer 2 A1 281 181 -100 1.552
S3 Sulfur trimer 3 B2 680 287 -393 2.371
H2S2 Disulfane 3 A 515 379 -136 1.359
H2S2 Disulfane 4 A 417 315 -103 1.327
CuF Copper monofluoride 1 Σ 623 383 -239 1.624
AlCl Aluminum monochloride 1 Σ 482 377 -105 1.279
SiS2 Silicon disulfide 1 Σg 514 398 -116 1.291
SiH- silicon monohydride anion 1 Σ 2175 1585 -590 1.372
SF5Cl sulfur chloropentafluoride 2 A1 705 561 -145 1.258
SF5Cl sulfur chloropentafluoride 3 A1 603 422 -181 1.430
SF5Cl sulfur chloropentafluoride 4 A1 404 265 -139 1.522
SF5Cl sulfur chloropentafluoride 5 B1 504 317 -187 1.590
SF5Cl sulfur chloropentafluoride 9 E 592 370 -222 1.600
SF5Cl sulfur chloropentafluoride 10 E 441 271 -170 1.629
SF5Cl sulfur chloropentafluoride 11 E 273 164 -109 1.668
SF2 sulfur difluoride 2 A1 355 254 -101 1.400
SO Sulfur monoxide 1 Σ 1151 596 -555 1.931
SO Sulfur monoxide 1 Σ 1069 814 -254 1.312
SO+ sulfur monoxide cation 1 Σ 1360 937 -423 1.451
BrCl Bromine monochloride 1 Σ 444 321 -123 1.382
NBr nitrogen monobromide 1 Σ 692 490 -202 1.412
H3O+ hydronium cation 2 A1 954 494 -461 1.933
ZnH2 Zinc hydride 3 Πu 633 465 -167 1.360
PO- phosphorus monoxide anion 1 Σ 1000 783 -217 1.278
PO Phosphorus monoxide 1 Σ 1233 865 -368 1.426
PO+ phosphorus monoxide cation 1 Σ 1405 982 -423 1.430
HS2 Thiosulfeno radical 3 A' 596 396 -201 1.507
ClONO2 Chlorine nitrate 7 A' 273 207 -66 1.321
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.357
SCl sulfur monochloride 1 Σ 577 408 -169 1.413
CaCl calcium monochloride 1 Σ 368 291 -76 1.263
BrO Bromine monoxide 1 Σ 726 559 -167 1.298
SCN thiocyanato radical 2 Σ 762 599 -162 1.271
PF+ phosphorus monofluoride cation 1 Σ 1053 786 -267 1.340
SF Monosulfur monofluoride 1 Σ 838 655 -182 1.278
CHBr bromomethylene 3 A' 676 498 -179 1.359
AsCl Arsenic monochloride 1 Σ 443 308 -135 1.440
H2CCNH Ethenimine 8 A' 466 371 -95 1.256
FSN Thiazyl fluoride 1 A' 1372 862 -510 1.592
FSN Thiazyl fluoride 3 A' 366 274 -92 1.336
BBr Boron monobromide 1 Σ 684 523 -161 1.307
CaS Calcium sulfide 1 Σ 462 295 -167 1.564
OPCl Phosphorus oxychloride 1 A' 1263 933 -330 1.354
OPCl Phosphorus oxychloride 3 A' 492 229 -263 2.150
S2N2 Disulfur dinitride 1 Ag 913 679 -234 1.344
S2N2 Disulfur dinitride 2 Ag 632 483 -149 1.308
S2N2 Disulfur dinitride 3 B1u 656 505 -150 1.297
S2N2 Disulfur dinitride 4 B2u 790 -760 -1550 -1.039
S2N2 Disulfur dinitride 6 B3u 474 286 -187 1.654
H2POH Phosphinous acid 9 A" 375 224 -152 1.678
Mg2 Magnesium diatomic 1 Σg 51 12 -39 4.278
ZnCH3 Zinc monomethyl 6 E 315 616 301 0.511
ClSO Sulfur chloride oxide 1 A' 1163 777 -385 1.496
NNS Nitrogen sulfide 2 Σ 752 520 -232 1.445
ClONO chlorine nitrite 5 A' 270 192 -78 1.403
ZnCN Zinc monocyanide 3 Π 212 141 -71 1.502
ONONO Nitrosyl nitrite 6 B1 140 103 -37 1.362
CNF iso cyanogen fluoride 2 Σ 928 741 -187 1.253