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 B1B95/3-21G
Calculated values were scaled by 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 392 133 0.661
CH3OH Methyl alcohol 12 A" 200 369 169 0.542
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 291 -91 1.314
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 242 -66 1.271
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 224 -109 1.489
C2H6O2S Dimethyl sulfone 7 A1 703 555 -148 1.268
C2H6O2S Dimethyl sulfone 8 A1 496 384 -112 1.293
C2H6O2S Dimethyl sulfone 9 A1 294 228 -66 1.287
C2H6O2S Dimethyl sulfone 13 A2 326 188 -138 1.736
C2H6O2S Dimethyl sulfone 19 B1 396 265 -131 1.494
C2H6O2S Dimethyl sulfone 20 B1 262 159 -103 1.647
C2H6O2S Dimethyl sulfone 27 B2 465 302 -163 1.538
C2H4+ Ethylene cation 4 Au 84 -532 -616 -0.158
CHONH2 formamide 12 A" 289 499 210 0.579
HNCO Isocyanic acid 4 A' 777 573 -203 1.354
HNCO Isocyanic acid 5 A' 577 413 -164 1.398
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
C3F8 perfluoropropane 9 A1 151 216 65 0.700
C3F8 perfluoropropane 13 A2 276 195 -81 1.418
CF2CCl2 difluorodichloroethylene 7 B1 1327 637 -690 2.082
CF2CCl2 difluorodichloroethylene 8 B1 989 333 -656 2.968
CF2CCl2 difluorodichloroethylene 12 B2 323 171 -152 1.893
C3H6O 2-Propen-1-ol 22 A 377 294 -84 1.285
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.883
C2H2O2 Ethanedial 7 Au 127 195 68 0.653
C4H9N Pyrrolidine 36 A" 65 28 -37 2.313
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.313
C5H8 Cyclopentene 18 A' 254 133 -121 1.912
N2H4 Hydrazine 6 A 780 596 -184 1.310
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 589 238 0.596
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 357 -852 3.389
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 383 -150 1.390
C6F6 hexafluorobenzene 8 B2g 243 186 -57 1.304
C6F6 hexafluorobenzene 20 E2u 175 135 -40 1.296
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.288
C2N2 Cyanogen 4 Πg 503 756 253 0.665
C5H12 Propane, 2,2-dimethyl- 12 T1 203 311 108 0.653
C2H3NO3 Oxamic acid 3 A' 2600 3375 775 0.770
C2H3NO3 Oxamic acid 15 A' 328 246 -82 1.334
C2H3NO3 Oxamic acid 21 A" 162 116 -46 1.394
C3H6O Oxetane 23 B2 1228 963 -265 1.275
C3O2 Carbon suboxide 7 Πu 61 145 84 0.420
HCNO fulminic acid 5 Π 224 528 304 0.424
Zn(CH3)2 dimethyl zinc 11 E' 134 -99 -233 -1.359
C5H8 1,4-Pentadiene 16 A 137 299 162 0.459
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.276
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.268
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 683 211 0.691
LiOH lithium hydroxide 3 Π 257 410 153 0.626
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
CCl2 dichloromethylene 3 B2 758 576 -182 1.316
FCO+ Carbonyl fluoride cation 3 Π 650 501 -149 1.299
C2H Ethynyl radical 3 Π 372 542 171 0.685
CH3 Methyl radical 2 A2" 606 465 -141 1.304
SF6 Sulfur Hexafluoride 4 T1u 616 418 -198 1.473
SF6 Sulfur Hexafluoride 5 T2g 525 347 -178 1.515
SF6 Sulfur Hexafluoride 6 T2u 347 226 -121 1.533
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
ClCO carbonyl monochloride 3 A' 335 265 -69 1.261
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.818
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.596
OH- hydroxide anion 1 Σ 3738 2659 -1079 1.406
OH Hydroxyl radical 1 Σ 3738 3155 -582 1.185
NF2 Difluoroamino radical 2 A1 573 455 -118 1.258
CCl carbon monochloride 1 Σ 877 651 -226 1.347
SO3 Sulfur trioxide 1 A1' 1065 826 -239 1.290
SO3 Sulfur trioxide 2 A2" 498 306 -192 1.628
SO3 Sulfur trioxide 3 E' 1391 1091 -300 1.276
SO3 Sulfur trioxide 4 E' 530 389 -141 1.363
C2Cl2 dichloroacetylene 4 Πg 333 600 267 0.555
HClO4 perchloric acid 12 A" 191 123 -68 1.549
ClFO3 Perchloryl fluoride 1 A1 1061 720 -341 1.474
ClFO3 Perchloryl fluoride 2 A1 715 548 -167 1.305
ClFO3 Perchloryl fluoride 3 A1 549 322 -227 1.705
ClFO3 Perchloryl fluoride 4 E 1315 871 -444 1.509
ClFO3 Perchloryl fluoride 5 E 589 344 -245 1.712
ClFO3 Perchloryl fluoride 6 E 405 224 -181 1.807
SiO2 silicon dioxide 3 Πu 273 119 -153 2.281
PF5 Phosphorus pentafluoride 4 A2" 575 452 -123 1.271
PF5 Phosphorus pentafluoride 6 E' 533 419 -114 1.273
PF5 Phosphorus pentafluoride 8 E" 520 387 -133 1.343
HF Hydrogen fluoride 1 Σ 4138 3535 -603 1.171
NH3 Ammonia 2 A1 950 682 -268 1.393
H2SO4 Sulfuric acid 5 A 548 405 -143 1.355
H2SO4 Sulfuric acid 7 A 379 248 -130 1.526
H2SO4 Sulfuric acid 8 A 224 160 -64 1.398
H2SO4 Sulfuric acid 13 B 558 375 -183 1.487
H2SO4 Sulfuric acid 14 B 506 360 -146 1.405
H2SO4 Sulfuric acid 15 B 288 205 -83 1.407
SOCl2 thionyl chloride 2 A' 492 375 -117 1.311
SOCl2 thionyl chloride 3 A' 344 240 -104 1.431
SOCl2 thionyl chloride 4 A' 194 112 -82 1.729
SOCl2 thionyl chloride 6 A" 284 203 -81 1.397
PCl3 Phosphorus trichloride 2 A1 252 184 -68 1.367
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.432
H2O2 Hydrogen peroxide 4 A 371 77 -294 4.821
O2+ diatomic oxygen cation 1 Σg 1906 1434 -472 1.329
FOOF Perfluoroperoxide 1 A 1210 958 -252 1.264
FOOF Perfluoroperoxide 4 A 202 161 -41 1.258
FOOF Perfluoroperoxide 5 B 614 940 326 0.653
NF3 Nitrogen trifluoride 4 E 492 386 -106 1.274
SF4 Sulfur tetrafluoride 3 A1 532 414 -118 1.284
SF4 Sulfur tetrafluoride 4 A1 228 121 -107 1.891
BeF2 Beryllium fluoride 3 Πu 343 252 -90 1.358
BrF3 Bromine trifluoride 3 A1 242 179 -63 1.349
BrF3 Bromine trifluoride 6 B2 350 262 -88 1.334
HSO3F Fluorosulfonic acid 7 A 562 395 -167 1.423
HSO3F Fluorosulfonic acid 8 A 551 367 -184 1.503
HSO3F Fluorosulfonic acid 9 A 518 354 -164 1.463
HSO3F Fluorosulfonic acid 10 A 409 296 -113 1.380
HSO3F Fluorosulfonic acid 11 A 390 250 -140 1.563
HSO3F Fluorosulfonic acid 12 A 266 192 -74 1.383
BrF5 bromine pentafluoride 3 A1 369 289 -80 1.276
BrF5 bromine pentafluoride 4 B1 312 230 -82 1.357
BrF5 bromine pentafluoride 6 B2 281 159 -122 1.770
BrF5 bromine pentafluoride 8 E 415 291 -124 1.426
BrF5 bromine pentafluoride 9 E 237 166 -71 1.430
SO2Cl2 Sulfuryl chloride 1 A1 1205 926 -279 1.302
SO2Cl2 Sulfuryl chloride 2 A1 577 426 -151 1.355
SO2Cl2 Sulfuryl chloride 3 A1 408 266 -142 1.534
SO2Cl2 Sulfuryl chloride 4 A1 218 120 -98 1.823
SO2Cl2 Sulfuryl chloride 5 A2 282 155 -127 1.820
SO2Cl2 Sulfuryl chloride 6 B1 586 405 -181 1.446
SO2Cl2 Sulfuryl chloride 7 B1 388 234 -154 1.658
SO2Cl2 Sulfuryl chloride 8 B2 1434 1103 -331 1.300
SO2Cl2 Sulfuryl chloride 9 B2 362 214 -148 1.693
S2Cl2 Disulfur dichloride 1 A 546 412 -134 1.324
S2Cl2 Disulfur dichloride 3 A 202 147 -55 1.377
S2Cl2 Disulfur dichloride 4 A 95 72 -23 1.327
S2Cl2 Disulfur dichloride 6 B 244 172 -72 1.420
Cl3PO Phosphoryl chloride 2 A1 481 355 -126 1.355
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.424
Cl3PO Phosphoryl chloride 4 E 590 439 -151 1.345
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.350
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.396
PCl5 Phosphorus pentachloride 1 A1' 395 300 -95 1.316
PCl5 Phosphorus pentachloride 2 A1' 370 249 -121 1.489
PCl5 Phosphorus pentachloride 4 A2" 299 224 -75 1.335
PCl5 Phosphorus pentachloride 5 E' 592 455 -137 1.301
PCl5 Phosphorus pentachloride 6 E' 273 196 -77 1.393
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.695
PCl5 Phosphorus pentachloride 8 E" 261 191 -70 1.363
O3 Ozone 2 A1 705 555 -150 1.271
OClO Chlorine dioxide 1 A1 946 678 -268 1.395
OClO Chlorine dioxide 2 A1 448 306 -142 1.465
OClO Chlorine dioxide 3 B2 1110 742 -368 1.495
S8 Octasulfur 2 A1 218 157 -61 1.390
S8 Octasulfur 4 B2 243 180 -63 1.352
S8 Octasulfur 11 E3 248 181 -67 1.370
N2O4 Dinitrogen tetroxide 9 B2u 265 204 -61 1.297
N2O3 Dinitrogen trioxide 9 A" 63 157 94 0.400
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 3 B2 535 420 -115 1.274
Li2O dilithium oxide 3 Πu 112 71 -40 1.565
C3 carbon trimer 3 Πu 63 158 95 0.401
MgOH magnesium hydroxide 3 Π 188 296 108 0.635
S3 Sulfur trimer 1 A1 581 454 -127 1.278
S3 Sulfur trimer 2 A1 281 196 -85 1.436
S3 Sulfur trimer 3 B2 680 496 -184 1.371
F3PO Phosphoryl fluoride 5 E 482 363 -119 1.326
F3PO Phosphoryl fluoride 6 E 336 264 -72 1.274
ND3 Ammonia-d3 2 A1 748 521 -227 1.436
SiCl2 Dichlorosilylene 2 A1 201 150 -51 1.337
NH2- amino anion 1 A1 3122 2583 -539 1.209
NH2- amino anion 3 B2 3190 2624 -566 1.216
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.367
SF5Cl sulfur chloropentafluoride 7 B2 505 314 -191 1.607
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.632
CaF Calcium monofluoride 1 Σ 581 392 -189 1.483
H3O+ hydronium cation 2 A1 954 485 -469 1.966
C2H4O4 Formic acid dimer 2 Ag 2949 2188 -761 1.348
C2H4O4 Formic acid dimer 13 Au 1050 92 -958 11.384
C2H4O4 Formic acid dimer 24 Bu 268 404 136 0.664
ClOO chloroperoxy radical 3 A' 201 119 -82 1.689
BCl boron monochloride 1 Σ 840 657 -184 1.280
SSO Disulfur monoxide 2 A' 679 473 -206 1.435
SSO Disulfur monoxide 3 A' 380 273 -107 1.392
S2 Sulfur diatomic 1 Σg 726 553 -173 1.312
H2OH2O water dimer 6 A' 311 528 217 0.589
H2OH2O water dimer 7 A' 143 278 135 0.515
H2OH2O water dimer 8 A' 103 202 99 0.509
H2OH2O water dimer 10 A" 523 854 331 0.612
H2OH2O water dimer 11 A" 108 218 110 0.495
H2POH Phosphinous acid 9 A" 375 223 -152 1.681
ClS2 Sulfur chloride 1 A' 662 487 -175 1.360
ClS2 Sulfur chloride 3 A' 196 153 -43 1.279
ZnCH3 Zinc monomethyl 6 E 315 632 317 0.498
CH3BO Borane, methyloxo- 7 E 897 1457 560 0.616
ONONO Nitrosyl nitrite 9 B2 380 604 224 0.629