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 B3PW91/3-21G
Calculated values were scaled by 0.9612.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.699
CH3CONH2 Acetamide 20 A 259 400 141 0.647
CH3OH Methyl alcohol 12 A" 200 372 172 0.537
CH3COCH3 Acetone 12 A2 77 61 -16 1.258
C2H6O2S Dimethyl sulfone 7 A1 703 549 -154 1.281
C2H6O2S Dimethyl sulfone 8 A1 496 386 -110 1.284
C2H6O2S Dimethyl sulfone 9 A1 294 232 -62 1.270
C2H6O2S Dimethyl sulfone 13 A2 326 193 -133 1.687
C2H6O2S Dimethyl sulfone 19 B1 396 270 -126 1.468
C2H6O2S Dimethyl sulfone 20 B1 262 164 -98 1.598
C2H6O2S Dimethyl sulfone 26 B2 771 614 -157 1.256
C2H6O2S Dimethyl sulfone 27 B2 465 307 -158 1.513
C2H4+ Ethylene cation 4 Au 84 -512 -596 -0.164
CHONH2 formamide 12 A" 289 497 209 0.580
HNCO Isocyanic acid 4 A' 777 576 -200 1.348
HNCO Isocyanic acid 5 A' 577 446 -132 1.295
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.470
CF3Cl Methane, chlorotrifluoro- 3 A1 476 380 -96 1.251
C3F8 perfluoropropane 13 A2 276 203 -73 1.362
CH3COOCH3 methyl acetate 26 A" 136 73 -63 1.865
CH3COOCH3 methyl acetate 27 A" 110 62 -48 1.785
CF2CCl2 difluorodichloroethylene 7 B1 1327 633 -694 2.097
CF2CCl2 difluorodichloroethylene 8 B1 989 308 -681 3.207
CF2CCl2 difluorodichloroethylene 11 B2 564 438 -126 1.288
CF2CCl2 difluorodichloroethylene 12 B2 323 171 -152 1.884
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.262
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.884
C2H2O2 Ethanedial 7 Au 127 195 68 0.650
CH3OCHO methyl formate 18 A" 130 73 -57 1.774
C4H9N Pyrrolidine 36 A" 65 29 -36 2.237
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.304
C5H8 Cyclopentene 18 A' 254 125 -129 2.026
N2H4 Hydrazine 6 A 780 602 -178 1.296
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 564 213 0.623
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 345 -864 3.509
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 362 -171 1.474
C4H6O2 2,3-Butanedione 16 Au 48 35 -13 1.389
C4H6O2 2,3-Butanedione 21 Bg 240 59 -181 4.057
C2N2 Cyanogen 4 Πg 503 761 258 0.661
C5H12 Propane, 2,2-dimethyl- 12 T1 203 320 117 0.634
C2H3NO3 Oxamic acid 3 A' 2600 3387 787 0.768
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.421
C3H6O Oxetane 23 B2 1228 952 -276 1.291
C3O2 Carbon suboxide 7 Πu 61 147 86 0.416
HCNO fulminic acid 5 Π 224 530 306 0.423
Zn(CH3)2 dimethyl zinc 11 E' 134 -104 -238 -1.283
C5H8 1,4-Pentadiene 16 A 137 300 163 0.456
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.286
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.296
CH3ONO Methyl nitrite 15 A" 186 136 -50 1.371
CH3SSCH3 Disulfide, dimethyl 11 A 240 188 -52 1.279
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.616
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.268
C4N2 2-Butynedinitrile 6 Πg 504 911 407 0.553
C4N2 2-Butynedinitrile 8 Πu 472 688 216 0.686
CaO Calcium monoxide 1 Σ 732 544 -188 1.347
GeO2 Germanium dioxide 3 Πu 196 -71 -267 -2.751
LiOH lithium hydroxide 3 Π 257 400 143 0.642
CuO Copper Monoxide 1 Σ 640 918 278 0.697
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
CCl2 dichloromethylene 3 B2 758 578 -180 1.311
FCO+ Carbonyl fluoride cation 3 Π 650 500 -150 1.300
C2H Ethynyl radical 3 Π 372 539 168 0.689
CH3OO methylperoxy radical 12 A" 170 136 -34 1.250
CH3 Methyl radical 2 A2" 606 473 -133 1.281
SF6 Sulfur Hexafluoride 4 T1u 616 426 -190 1.447
SF6 Sulfur Hexafluoride 5 T2g 525 357 -168 1.469
SF6 Sulfur Hexafluoride 6 T2u 347 230 -117 1.511
CH2OH Hydroxymethyl radical 9 A 234 407 173 0.574
ClCO carbonyl monochloride 2 A' 570 402 -168 1.420
ClCO carbonyl monochloride 3 A' 335 161 -173 2.074
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 144 -120 1.836
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.683
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 348 105 0.699
SO2F2 Sulfuryl fluoride 3 A1 544 391 -153 1.392
SO2F2 Sulfuryl fluoride 4 A1 385 256 -129 1.505
SO2F2 Sulfuryl fluoride 5 A2 388 265 -123 1.465
SO2F2 Sulfuryl fluoride 7 B1 539 356 -183 1.515
SO2F2 Sulfuryl fluoride 8 B2 1502 1175 -327 1.278
SO2F2 Sulfuryl fluoride 9 B2 553 381 -172 1.453
OH- hydroxide anion 1 Σ 3738 2657 -1081 1.407
OH Hydroxyl radical 1 Σ 3738 3181 -557 1.175
NF2 Difluoroamino radical 2 A1 573 458 -115 1.251
CCl carbon monochloride 1 Σ 877 650 -227 1.349
CCl+ carbon monochloride cation 1 Σ 1175 913 -262 1.287
SO2 Sulfur dioxide 3 B2 1362 1081 -281 1.260
SO3 Sulfur trioxide 1 A1' 1065 825 -240 1.291
SO3 Sulfur trioxide 2 A2" 498 306 -192 1.625
SO3 Sulfur trioxide 3 E' 1391 1091 -300 1.275
SO3 Sulfur trioxide 4 E' 530 391 -139 1.357
I2+ Iodine diatomic cation 1 Σg 240 189 -51 1.269
C2Cl2 dichloroacetylene 4 Πg 333 595 262 0.559
HClO4 perchloric acid 3 A' 1180 849 -331 1.390
HClO4 perchloric acid 4 A' 1038 702 -336 1.479
HClO4 perchloric acid 5 A' 711 514 -197 1.382
HClO4 perchloric acid 6 A' 569 340 -229 1.675
HClO4 perchloric acid 7 A' 548 318 -230 1.722
HClO4 perchloric acid 8 A' 405 214 -191 1.892
HClO4 perchloric acid 9 A" 1242 852 -390 1.457
HClO4 perchloric acid 10 A" 576 346 -230 1.664
HClO4 perchloric acid 11 A" 408 239 -169 1.706
HClO4 perchloric acid 12 A" 191 -199 -390 -0.961
ClFO3 Perchloryl fluoride 1 A1 1061 723 -338 1.467
ClFO3 Perchloryl fluoride 2 A1 715 541 -174 1.323
ClFO3 Perchloryl fluoride 3 A1 549 323 -226 1.699
ClFO3 Perchloryl fluoride 4 E 1315 875 -440 1.503
ClFO3 Perchloryl fluoride 5 E 589 346 -243 1.701
ClFO3 Perchloryl fluoride 6 E 405 225 -180 1.798
SiO2 silicon dioxide 3 Πu 273 121 -151 2.246
PF5 Phosphorus pentafluoride 4 A2" 575 454 -121 1.266
PF5 Phosphorus pentafluoride 6 E' 533 422 -111 1.263
PF5 Phosphorus pentafluoride 8 E" 520 391 -129 1.330
HF Hydrogen fluoride 1 Σ 4138 3551 -588 1.166
NH3 Ammonia 2 A1 950 691 -259 1.375
SOCl2 thionyl chloride 2 A' 492 372 -120 1.323
SOCl2 thionyl chloride 3 A' 344 239 -105 1.438
SOCl2 thionyl chloride 4 A' 194 111 -83 1.748
SOCl2 thionyl chloride 6 A" 284 204 -80 1.393
PCl3 Phosphorus trichloride 2 A1 252 184 -68 1.369
PCl3 Phosphorus trichloride 4 E 198 139 -59 1.429
H2O2 Hydrogen peroxide 4 A 371 64 -307 5.780
O2+ diatomic oxygen cation 1 Σg 1906 1425 -481 1.337
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.406
F2SO Thionyl Fluoride 3 A' 530 393 -137 1.348
F2SO Thionyl Fluoride 4 A' 378 250 -128 1.514
F2SO Thionyl Fluoride 6 A" 393 298 -94 1.316
FOOF Perfluoroperoxide 1 A 1210 945 -265 1.280
FOOF Perfluoroperoxide 5 B 614 914 300 0.672
NF3 Nitrogen trifluoride 4 E 492 388 -104 1.267
SF4 Sulfur tetrafluoride 3 A1 532 403 -129 1.322
SF4 Sulfur tetrafluoride 4 A1 228 124 -104 1.842
SF4 Sulfur tetrafluoride 7 B1 353 278 -75 1.270
SeF6 Selenium hexafluoride 4 T1u 437 344 -93 1.271
SeF6 Selenium hexafluoride 5 T2g 405 312 -93 1.299
SeF6 Selenium hexafluoride 6 T2u 264 189 -75 1.397
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.331
BrF3 Bromine trifluoride 3 A1 242 174 -68 1.391
BrF3 Bromine trifluoride 6 B2 350 272 -78 1.286
HSO3F Fluorosulfonic acid 7 A 562 395 -167 1.424
HSO3F Fluorosulfonic acid 8 A 551 368 -183 1.498
HSO3F Fluorosulfonic acid 9 A 518 357 -161 1.450
HSO3F Fluorosulfonic acid 10 A 409 293 -116 1.396
HSO3F Fluorosulfonic acid 11 A 390 254 -136 1.536
HSO3F Fluorosulfonic acid 12 A 266 187 -79 1.421
KF Potassium Fluoride 1 Σ 428 339 -89 1.263
BrF5 bromine pentafluoride 3 A1 369 285 -84 1.295
BrF5 bromine pentafluoride 4 B1 312 238 -74 1.312
BrF5 bromine pentafluoride 6 B2 281 158 -123 1.782
BrF5 bromine pentafluoride 8 E 415 303 -112 1.368
BrF5 bromine pentafluoride 9 E 237 172 -65 1.379
ClF3 Chlorine trifluoride 3 A1 328 207 -121 1.582
ClF3 Chlorine trifluoride 4 B1 328 242 -86 1.354
ClF3 Chlorine trifluoride 6 B2 442 285 -157 1.553
SO2Cl2 Sulfuryl chloride 1 A1 1205 927 -278 1.300
SO2Cl2 Sulfuryl chloride 2 A1 577 425 -152 1.358
SO2Cl2 Sulfuryl chloride 3 A1 408 264 -144 1.546
SO2Cl2 Sulfuryl chloride 4 A1 218 116 -102 1.875
SO2Cl2 Sulfuryl chloride 5 A2 282 157 -125 1.797
SO2Cl2 Sulfuryl chloride 6 B1 586 403 -183 1.454
SO2Cl2 Sulfuryl chloride 7 B1 388 234 -154 1.658
SO2Cl2 Sulfuryl chloride 8 B2 1434 1105 -329 1.298
SO2Cl2 Sulfuryl chloride 9 B2 362 214 -148 1.693
S2Cl2 Disulfur dichloride 1 A 546 411 -135 1.329
S2Cl2 Disulfur dichloride 3 A 202 145 -57 1.388
S2Cl2 Disulfur dichloride 4 A 95 68 -27 1.388
S2Cl2 Disulfur dichloride 6 B 244 173 -71 1.414
Cl3PO Phosphoryl chloride 2 A1 481 352 -129 1.367
Cl3PO Phosphoryl chloride 3 A1 266 186 -80 1.430
Cl3PO Phosphoryl chloride 4 E 590 435 -155 1.355
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.346
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.395
PCl5 Phosphorus pentachloride 1 A1' 395 294 -101 1.343
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.515
PCl5 Phosphorus pentachloride 4 A2" 299 217 -82 1.375
PCl5 Phosphorus pentachloride 5 E' 592 449 -143 1.320
PCl5 Phosphorus pentachloride 6 E' 273 193 -80 1.417
PCl5 Phosphorus pentachloride 7 E' 100 57 -43 1.768
PCl5 Phosphorus pentachloride 8 E" 261 187 -74 1.396
O3 Ozone 2 A1 705 558 -147 1.262
OClO Chlorine dioxide 1 A1 946 680 -266 1.391
OClO Chlorine dioxide 2 A1 448 308 -140 1.453
OClO Chlorine dioxide 3 B2 1110 733 -377 1.515
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.253
S8 Octasulfur 2 A1 218 159 -59 1.374
S8 Octasulfur 3 B1 411 312 -99 1.316
S8 Octasulfur 4 B2 243 175 -68 1.390
S8 Octasulfur 6 E1 191 142 -49 1.340
S8 Octasulfur 8 E2 152 111 -41 1.372
S8 Octasulfur 11 E3 248 181 -67 1.373
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.413
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.417
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 3 B2 535 419 -116 1.278
SF5 Sulfur pentafluoride 3 A1 554 343 -210 1.612
SF5 Sulfur pentafluoride 8 E 525 342 -182 1.533
SF5 Sulfur pentafluoride 9 E 387 216 -172 1.796
Li2O dilithium oxide 3 Πu 112 67 -44 1.655
C3 carbon trimer 3 Πu 63 151 87 0.420
PO2 Phosphorus dioxide 3 B2 1328 969 -359 1.371
CaOH Calcium monohydroxide 2 Σ 353 577 224 0.612
CaOH Calcium monohydroxide 3 Π 609 385 -224 1.583
PS phosphorus sulfide 1 Σ 739 590 -149 1.253
S3- Sulfur trimer anion 3 B2 594 444 -150 1.339
S3 Sulfur trimer 1 A1 581 449 -132 1.294
S3 Sulfur trimer 2 A1 281 193 -88 1.456
S3 Sulfur trimer 3 B2 680 490 -190 1.387
P2H4 H2PPH2 7 A 169 120 -49 1.404
TiO2 Titanium dioxide 1 A1 959 352 -607 2.728
H2S2 Disulfane 4 A 417 325 -93 1.285
F3PO Phosphoryl fluoride 5 E 482 366 -116 1.318
F3PO Phosphoryl fluoride 6 E 336 266 -70 1.265
ND3 Ammonia-d3 2 A1 748 528 -220 1.417
SiCl2 Dichlorosilylene 2 A1 201 151 -49 1.325
NH2- amino anion 1 A1 3122 2578 -544 1.211
NH2- amino anion 3 B2 3190 2617 -573 1.219
SiH- silicon monohydride anion 1 Σ 2175 1652 -523 1.317
SF5Cl sulfur chloropentafluoride 3 A1 602 441 -161 1.365
SF5Cl sulfur chloropentafluoride 4 A1 402 278 -124 1.448
SF5Cl sulfur chloropentafluoride 5 B1 625 334 -291 1.872
SF5Cl sulfur chloropentafluoride 7 B2 505 212 -293 2.387
SF5Cl sulfur chloropentafluoride 9 E 579 393 -186 1.475
SF5Cl sulfur chloropentafluoride 10 E 441 282 -159 1.562
SF5Cl sulfur chloropentafluoride 11 E 397 156 -241 2.540
SF2 sulfur difluoride 2 A1 355 281 -74 1.264
HOClO Chlorous acid 3 A 978 749 -229 1.306
SiCl Clorosilylidyne 1 Σ 536 429 -107 1.249
H3O+ hydronium cation 2 A1 954 481 -474 1.986
C2H4O4 Formic acid dimer 2 Ag 2949 1982 -967 1.488
C2H4O4 Formic acid dimer 13 Au 1050 95 -955 11.051
C2H4O4 Formic acid dimer 18 Bu 2939 2256 -683 1.303
C2H4O4 Formic acid dimer 24 Bu 268 442 174 0.606
HS2 Thiosulfeno radical 3 A' 596 448 -148 1.331
ClONO2 Chlorine nitrate 7 A' 273 216 -58 1.267
SCl sulfur monochloride 1 Σ 577 451 -126 1.278
FO2 Dioxygen monofluoride 1 A' 1487 1102 -385 1.350
PCl phosphorus chloride 1 Σ 551 425 -126 1.297
ClOO chloroperoxy radical 3 A' 201 116 -85 1.735
BBr Boron monobromide 1 Σ 684 546 -138 1.252
BCl boron monochloride 1 Σ 840 665 -175 1.264
SSO Disulfur monoxide 2 A' 679 471 -208 1.441
SSO Disulfur monoxide 3 A' 380 273 -107 1.393
S2 Sulfur diatomic 1 Σg 726 548 -177 1.323
H2OH2O water dimer 6 A' 311 549 238 0.567
H2OH2O water dimer 7 A' 143 290 147 0.493
H2OH2O water dimer 8 A' 103 207 104 0.497
H2OH2O water dimer 10 A" 523 878 355 0.596
H2OH2O water dimer 11 A" 108 229 121 0.473
H2POH Phosphinous acid 9 A" 375 218 -158 1.724
ClOF3 Chlorine trifluoride oxide 1 A' 1222 849 -373 1.439
ClOF3 Chlorine trifluoride oxide 2 A' 694 553 -141 1.255
ClOF3 Chlorine trifluoride oxide 4 A' 482 317 -165 1.521
ClOF3 Chlorine trifluoride oxide 5 A' 319 190 -129 1.679
ClOF3 Chlorine trifluoride oxide 6 A' 224 135 -89 1.663
ClOF3 Chlorine trifluoride oxide 8 A" 499 315 -184 1.583
ClOF3 Chlorine trifluoride oxide 9 A" 412 249 -163 1.655
ZnCH3 Zinc monomethyl 6 E 315 637 322 0.495
ClONO chlorine nitrite 5 A' 270 199 -71 1.354
CH3BO Borane, methyloxo- 7 E 897 1457 560 0.615
HSO3 HOSO2 3 A 1296 853 -443 1.519
HSO3 HOSO2 4 A 1097 731 -367 1.502
HSO3 HOSO2 6 A 538 371 -168 1.452
ONONO Nitrosyl nitrite 9 B2 380 595 215 0.639