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 MP4/3-21G
Calculated values were scaled by 0.9698.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 369 169 0.542
CHF2Cl difluorochloromethane 6 A' 413 325 -88 1.271
CBr2F2 Methane, dibromodifluoro- 3 A1 140 287 147 0.487
C2H2 Acetylene 4 Πg 612 462 -150 1.324
CBrCl3 Methane, bromotrichloro- 2 A1 422 338 -84 1.248
CH3COOCH3 methyl acetate 26 A" 136 85 -51 1.596
CH3COOCH3 methyl acetate 27 A" 110 76 -34 1.439
CO2 Carbon dioxide 3 Πu 667 517 -150 1.290
Cl2CS Thiophosgene 5 B2 816 628 -188 1.300
Cl2CS Thiophosgene 2 A1 505 378 -127 1.338
COFCl Carbonic chloride fluoride 5 A' 415 332 -83 1.249
COFCl Carbonic chloride fluoride 4 A' 501 381 -120 1.316
C2H2N4 sym-tetrazine 13 B2u 883 556 -327 1.588
C2H2N4 sym-tetrazine 3 Ag 1009 804 -205 1.255
CH2N4 1H-Tetrazole 11 A' 925 665 -260 1.391
CH2N4 1H-Tetrazole 10 A' 969 783 -186 1.238
C3H6O Oxetane 18 B1 90 34 -56 2.674
C3H6O Oxetane 7 A1 1018 795 -223 1.280
C3H6O Oxetane 23 B2 1228 916 -312 1.341
HCNO fulminic acid 5 Π 224 -162 -386 -1.380
CH2FCl fluorochloromethane 5 A' 760 601 -159 1.264
CH2FCl fluorochloromethane 6 A' 385 306 -79 1.256
COBr2 Carbonic dibromide 4 B1 757 469 -288 1.615
COBr2 Carbonic dibromide 6 B2 512 304 -208 1.684
C4H2 Diacetylene 9 Πu 231 82 -149 2.811
C4H2 Diacetylene 8 Πu 630 481 -149 1.311
C4H2 Diacetylene 7 Πg 482 -710 -1192 -0.679
CH3SSCH3 Disulfide, dimethyl 10 A 509 389 -120 1.309
CH3SSCH3 Disulfide, dimethyl 11 A 240 184 -56 1.302
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.580
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.258
CO Carbon monoxide 1 Σ 2170 1656 -514 1.311
C4H6O2 2,3-Butanedione 21 Bg 240 82 -158 2.938
Zn(CH3)2 dimethyl zinc 11 E' 134 -101 -235 -1.322
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
C5H8 1,4-Pentadiene 17 A 102 75 -27 1.357
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1574 -1396 1.887
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1473 -1456 1.988
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1159 -299 1.258
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1138 -303 1.266
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1069 -317 1.296
C5H8O Methyl cyclopropyl ketone 10 A' 1352 939 -413 1.439
C5H8O Methyl cyclopropyl ketone 11 A' 1201 834 -367 1.439
C5H8O Methyl cyclopropyl ketone 12 A' 1170 719 -451 1.627
C5H8O Methyl cyclopropyl ketone 13 A' 1096 365 -731 3.004
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3052 2024 0.337
C5H8O Methyl cyclopropyl ketone 31 A" 865 1464 599 0.591
C5H8O Methyl cyclopropyl ketone 32 A" 822 1202 380 0.684
C5H8O Methyl cyclopropyl ketone 33 A" 601 1062 461 0.566
C5H8O Methyl cyclopropyl ketone 34 A" 265 610 345 0.435
C4H4 cyclobutadiene 14 B2u 719 573 -146 1.255
BeO beryllium oxide 1 Σ 1457 2306 849 0.632
GeO2 Germanium dioxide 3 Πu 196 -30 -226 -6.514
CuO Copper Monoxide 1 Σ 640 2563 1922 0.250
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
FCN Cyanogen fluoride 3 Π 451 353 -98 1.279
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.363
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.439
CCl2 dichloromethylene 1 A1 730 555 -175 1.316
CCl2 dichloromethylene 2 A1 335 247 -88 1.358
CCl2 dichloromethylene 3 B2 758 521 -237 1.454
FCO+ Carbonyl fluoride cation 3 Π 650 434 -216 1.496
C2H Ethynyl radical 3 Π 372 731 360 0.508
CH3 Methyl radical 2 A2" 606 417 -189 1.454
SF6 Sulfur Hexafluoride 4 T1u 616 451 -165 1.365
SF6 Sulfur Hexafluoride 5 T2g 525 383 -142 1.370
SF6 Sulfur Hexafluoride 6 T2u 347 250 -97 1.389
COHCl Formyl chloride 4 A' 739 567 -171 1.302
COHCl Formyl chloride 5 A' 457 337 -120 1.356
CH2OH Hydroxymethyl radical 8 A 482 703 221 0.685
CH2OH Hydroxymethyl radical 9 A 234 433 199 0.540
SO2F2 Sulfuryl fluoride 2 A1 848 678 -170 1.251
SO2F2 Sulfuryl fluoride 3 A1 544 393 -151 1.385
SO2F2 Sulfuryl fluoride 4 A1 385 262 -123 1.472
SO2F2 Sulfuryl fluoride 5 A2 388 273 -115 1.421
SO2F2 Sulfuryl fluoride 7 B1 539 358 -181 1.508
SO2F2 Sulfuryl fluoride 9 B2 553 390 -163 1.419
H2CCCCH2 Butatriene 10 B2g 544 257 -287 2.114
H2CCCCH2 Butatriene 16 B3g 330 241 -89 1.371
CS carbon monosulfide 1 Σ 1285 772 -514 1.666
CH3CO Acetyl radical 4 A' 1420 3033 1613 0.468
OH- hydroxide anion 1 Σ 3738 2528 -1210 1.479
OH Hydroxyl radical 1 Σ 3738 3171 -567 1.179
CHCl2 dichloromethyl radical 6 A" 902 718 -184 1.255
CCl+ carbon monochloride cation 1 Σ 1175 772 -403 1.523
SiH2Cl2 dichlorosilane 3 A1 527 423 -104 1.246
CH2CHO Vinyloxy radical 10 A" 703 1014 311 0.693
SO2 Sulfur dioxide 1 A1 1151 885 -266 1.301
SO2 Sulfur dioxide 2 A1 518 398 -120 1.302
I2+ Iodine diatomic cation 1 Σg 240 166 -74 1.449
C2Cl2 dichloroacetylene 4 Πg 333 539 206 0.617
C2Cl2+ dichloroacetylene cation 4 Πg 318 560 242 0.567
BF3+ boron trifluoride cation 3 E' 1662 20713 19051 0.080
BF3+ boron trifluoride cation 4 E' 411 16647 16236 0.025
HF Hydrogen fluoride 1 Σ 4138 3580 -559 1.156
H2O2 Hydrogen peroxide 4 A 371 134 -237 2.779
N2 Nitrogen diatomic 1 Σg 2359 1867 -491 1.263
O2 Oxygen diatomic 1 Σg 1580 1089 -491 1.450
O2+ diatomic oxygen cation 1 Σg 1906 263 -1643 7.244
Cl2 Chlorine diatomic 1 Σg 560 400 -159 1.398
HNO2 Nitrous acid 2 A' 1700 1256 -444 1.354
HN3 hydrogen azide 4 A' 1151 912 -238 1.261
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.298
F2SO Thionyl Fluoride 2 A' 808 620 -188 1.304
F2SO Thionyl Fluoride 3 A' 530 394 -136 1.345
F2SO Thionyl Fluoride 4 A' 378 238 -140 1.591
F2SO Thionyl Fluoride 6 A" 393 308 -84 1.273
FOOF Perfluoroperoxide 1 A 1210 808 -402 1.497
FOOF Perfluoroperoxide 4 A 202 137 -65 1.472
SF4 Sulfur tetrafluoride 3 A1 532 424 -108 1.253
SF4 Sulfur tetrafluoride 4 A1 228 128 -100 1.777
SeF6 Selenium hexafluoride 6 T2u 264 212 -52 1.247
AsH3+ Arsine cation 2 A1 452 651 199 0.694
BeF2 Beryllium fluoride 3 Πu 343 260 -83 1.318
BrF3 Bromine trifluoride 1 A1 675 507 -168 1.333
BrF3 Bromine trifluoride 2 A1 552 438 -114 1.260
BrF3 Bromine trifluoride 6 B2 350 282 -68 1.241
KF Potassium Fluoride 1 Σ 428 328 -100 1.306
IBr Iodine monobromide 1 Σ 269 211 -57 1.271
ClF+ clorine monofluoride cation 1 Σ 870 1596 726 0.545
ClF3 Chlorine trifluoride 1 A1 752 406 -346 1.853
ClF3 Chlorine trifluoride 2 A1 529 244 -285 2.170
ClF3 Chlorine trifluoride 3 A1 328 130 -198 2.526
ClF3 Chlorine trifluoride 4 B1 328 198 -130 1.653
ClF3 Chlorine trifluoride 6 B2 442 236 -206 1.875
ICl Iodine monochloride 1 Σ 384 297 -87 1.294
N2O Nitrous oxide 1 Σ 2282 1812 -470 1.259
N2O Nitrous oxide 2 Σ 1298 875 -424 1.484
N2O Nitrous oxide 3 Π 596 462 -134 1.290
S2Cl2 Disulfur dichloride 1 A 546 368 -178 1.484
S2Cl2 Disulfur dichloride 2 A 466 351 -115 1.329
S2Cl2 Disulfur dichloride 3 A 202 131 -71 1.545
S2Cl2 Disulfur dichloride 4 A 95 61 -34 1.552
S2Cl2 Disulfur dichloride 5 B 461 370 -91 1.245
S2Cl2 Disulfur dichloride 6 B 244 157 -87 1.549
NCl3 nitrogen trichloride 1 A1 538 407 -131 1.323
NCl3 nitrogen trichloride 2 A1 349 257 -92 1.359
NCl3 nitrogen trichloride 3 E 642 484 -158 1.325
NCl3 nitrogen trichloride 4 E 257 188 -69 1.369
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.249
NO Nitric oxide 1 Σ 1904 3638 1734 0.523
NO+ nitric oxide cation 1 Σ 2377 4367 1990 0.544
S8 Octasulfur 1 A1 475 348 -127 1.363
S8 Octasulfur 2 A1 218 141 -77 1.546
S8 Octasulfur 3 B1 411 321 -90 1.281
S8 Octasulfur 4 B2 243 165 -78 1.474
S8 Octasulfur 5 E1 471 340 -131 1.385
S8 Octasulfur 6 E1 191 129 -62 1.486
S8 Octasulfur 7 E2 475 359 -116 1.325
S8 Octasulfur 8 E2 152 104 -48 1.456
S8 Octasulfur 9 E2 56 45 -11 1.249
S8 Octasulfur 10 E3 437 348 -89 1.257
S8 Octasulfur 11 E3 248 165 -83 1.502
SCl2 Sulfur dichloride 1 A1 525 379 -146 1.387
SCl2 Sulfur dichloride 2 A1 208 131 -77 1.588
SCl2 Sulfur dichloride 3 B2 535 389 -146 1.375
NS Mononitrogen monosulfide 1 Σ 1219 726 -493 1.679
NS+ nitrogen sulfide cation 1 Σ 1415 2172 757 0.651
VO Vanadium monoxide 1 Σ 1011 2314 1303 0.437
Li2O dilithium oxide 1 Σg 779 581 -198 1.340
Li2O dilithium oxide 3 Πu 112 56 -55 1.982
FO Oxygen monofluoride 1 Σ 1053 2051 998 0.513
C3 carbon trimer 3 Πu 63 -76 -140 -0.831
TiO Titanium monoxide 1 Σ 1009 2399 1390 0.421
SiP Silicon monophosphide 1 Σ 616 496 -120 1.242
CaOH Calcium monohydroxide 2 Σ 353 593 240 0.595
CaOH Calcium monohydroxide 3 Π 609 394 -215 1.547
P2 Phosphorus diatomic 1 Σg 781 507 -273 1.539
Se2 Selenium diatomic 1 Σg 385 296 -89 1.300
Cu2 Copper dimer 1 Σg 265 27034 26770 0.010
AsP Arsenic monophosphide 1 Σ 604 408 -196 1.480
N3- azide anion 2 Σu 1986 1400 -586 1.419
S3- Sulfur trimer anion 3 B2 594 -804 -1399 -0.739
S3 Sulfur trimer 1 A1 581 423 -158 1.375
S3 Sulfur trimer 2 A1 281 186 -95 1.513
Si2 Silicon diatomic 1 Σg 511 369 -142 1.383
BrNO Nitrosyl bromide 1 A' 1832 1211 -621 1.513
BrNO Nitrosyl bromide 2 A' 548 432 -116 1.269
BrNO Nitrosyl bromide 3 A' 269 187 -83 1.442
TiO2 Titanium dioxide 1 A1 959 2312 1353 0.415
TiO2 Titanium dioxide 3 B2 944 1783 839 0.529
SiS2 Silicon disulfide 1 Σg 514 410 -104 1.254
NH2- amino anion 1 A1 3122 2497 -625 1.250
NH2- amino anion 3 B2 3190 2542 -648 1.255
KrF2 Krypton difluoride 1 Σg 449 756 307 0.594
KrF2 Krypton difluoride 2 Σu 593 -436 -1028 -1.361
KrF2 Krypton difluoride 3 Πu 235 -76 -311 -3.087
BH3NH3 borane ammonia 9 E 1611 3369 1759 0.478
BH3NH3 borane ammonia 10 E 1186 2453 1267 0.483
BH3NH3 borane ammonia 11 E 1042 1709 666 0.610
SiH- silicon monohydride anion 1 Σ 2175 1649 -526 1.319
SF5Cl sulfur chloropentafluoride 2 A1 707 453 -254 1.559
SF5Cl sulfur chloropentafluoride 3 A1 602 256 -346 2.347
SF5Cl sulfur chloropentafluoride 8 E 909 611 -298 1.487
SF5Cl sulfur chloropentafluoride 9 E 579 410 -169 1.413
SF5Cl sulfur chloropentafluoride 10 E 441 291 -150 1.513
SF5Cl sulfur chloropentafluoride 11 E 397 154 -243 2.576
SO Sulfur monoxide 1 Σ 1069 767 -302 1.393
BrCl Bromine monochloride 1 Σ 444 341 -103 1.301
BrF+ bromine fluoride cation 1 Σ 750 1287 537 0.583
H3O+ hydronium cation 2 A1 954 281 -673 3.394
PO- phosphorus monoxide anion 1 Σ 1000 799 -201 1.252
PO Phosphorus monoxide 1 Σ 1233 754 -479 1.635
PO+ phosphorus monoxide cation 1 Σ 1405 2658 1253 0.529
ClONO2 Chlorine nitrate 2 A' 1293 1028 -265 1.257
ClONO2 Chlorine nitrate 3 A' 809 651 -158 1.242
ClONO2 Chlorine nitrate 4 A' 780 605 -176 1.291
ClONO2 Chlorine nitrate 5 A' 563 399 -164 1.412
ClONO2 Chlorine nitrate 6 A' 434 264 -170 1.642
ClONO2 Chlorine nitrate 7 A' 273 184 -89 1.482
ClONO2 Chlorine nitrate 8 A" 711 529 -182 1.344
ClONO2 Chlorine nitrate 9 A" 124 90 -34 1.382
N2H2 trans-diazine 3 Ag 1529 1132 -397 1.351
SCN thiocyanato radical 1 Σ 1942 2582 640 0.752
CSe Carbon monoselenide 1 Σ 1035 629 -407 1.647
PN+ phosphorus nitride cation 1 Σ 1200 819 -381 1.466
SiCl3 trichlorosilyl radical 1 A1 470 368 -102 1.276
BBr Boron monobromide 1 Σ 684 506 -178 1.353
GeO Germanium monoxide 1 Σ 986 1441 455 0.684
OBrO OBrO 2 A1 312 -9653 -9966 -0.032
OBrO OBrO 3 B2 849 12927 12079 0.066
BrOBr Bromine oxide 1 A1 533 427 -106 1.248
H2OH2O water dimer 6 A' 311 506 195 0.614
H2OH2O water dimer 7 A' 143 269 126 0.532
H2OH2O water dimer 8 A' 103 211 108 0.489
H2OH2O water dimer 10 A" 523 803 280 0.651
H2OH2O water dimer 11 A" 108 220 112 0.490
H2OH2O water dimer 12 A" 88 131 43 0.673
H2POH Phosphinous acid 9 A" 375 201 -174 1.865
AsN Arsenic mononitride 1 Σ 1069 444 -624 2.406
H3+ hydrogen trimer cation 1 A1' 3178 3592 413 0.885
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.760
NH2NO Nitrosamide 4 A 1522 1210 -313 1.258
BrONO2 Bromine nitrate 2 A' 1288 992 -296 1.299
BrONO2 Bromine nitrate 5 A' 564 420 -144 1.344
BrONO2 Bromine nitrate 8 A" 728 547 -181 1.330
ZnCH3 Zinc monomethyl 6 E 315 613 298 0.514
NNS Nitrogen sulfide 1 Σ 2048 1477 -570 1.386
ClONO chlorine nitrite 1 A' 1715 1183 -532 1.450
ClONO chlorine nitrite 5 A' 270 201 -69 1.341
CH3BO Borane, methyloxo- 7 E 897 1497 600 0.599
BrONO Bromine nitrite 1 A' 1723 1191 -532 1.447
BrONO Bromine nitrite 4 A' 391 299 -92 1.306
HSO3 HOSO2 4 A 1097 881 -217 1.246
HSO3 HOSO2 5 A 759 589 -170 1.289
HSO3 HOSO2 6 A 538 396 -142 1.359
ONONO Nitrosyl nitrite 1 A1 1740 1179 -561 1.476
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.246
ONONO Nitrosyl nitrite 7 B2 1697 1132 -565 1.500
ONONO Nitrosyl nitrite 8 B2 705 545 -159 1.292