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 B3PW91/6-31G
Calculated values were scaled by 0.9577.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.641
CH3CONH2 Acetamide 20 A 259 411 152 0.630
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3COCH3 Acetone 12 A2 77 38 -39 2.029
C2H6O2S Dimethyl sulfone 6 A1 1013 791 -222 1.281
C2H6O2S Dimethyl sulfone 7 A1 703 556 -147 1.264
C2H6O2S Dimethyl sulfone 8 A1 496 338 -158 1.466
C2H6O2S Dimethyl sulfone 9 A1 294 211 -83 1.395
C2H6O2S Dimethyl sulfone 13 A2 326 198 -128 1.644
C2H6O2S Dimethyl sulfone 19 B1 396 264 -132 1.500
C2H6O2S Dimethyl sulfone 20 B1 262 161 -101 1.626
C2H6O2S Dimethyl sulfone 27 B2 465 301 -164 1.547
C2H4+ Ethylene cation 4 Au 84 -478 -562 -0.176
CH3NH2 methyl amine 9 A' 780 536 -244 1.456
CH3CH2NH2 Ethylamine 13 A' 773 572 -201 1.353
CHONH2 formamide 12 A" 289 528 239 0.547
HNCO Isocyanic acid 4 A' 777 542 -234 1.432
CH3COCl Acetyl Chloride 15 A" 166 128 -38 1.292
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.466
C3F8 perfluoropropane 13 A2 276 207 -69 1.331
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.337
CH3COOCH3 methyl acetate 26 A" 136 89 -47 1.537
CH3COOCH3 methyl acetate 27 A" 110 48 -62 2.274
CF2CCl2 difluorodichloroethylene 7 B1 1327 571 -756 2.324
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.126
CF2CCl2 difluorodichloroethylene 11 B2 564 426 -138 1.324
CF2CCl2 difluorodichloroethylene 12 B2 323 174 -149 1.856
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.842
CH3OCHO methyl formate 18 A" 130 81 -49 1.604
C4H9N Pyrrolidine 36 A" 65 42 -23 1.564
C4H8O2 1,4-Dioxane 19 Au 288 229 -59 1.255
C5H8 Cyclopentene 18 A' 254 118 -136 2.150
C4H8 cyclobutane 6 A1 199 157 -42 1.265
C2H4O3 trioxolane124 21 B 193 151 -42 1.280
N2H4 Hydrazine 12 B 966 508 -458 1.903
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 538 187 0.652
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 325 -884 3.716
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 375 -158 1.422
C4H6O2 2,3-Butanedione 21 Bg 240 92 -148 2.606
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3467 867 0.750
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.254
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.028
C3H6O Oxetane 23 B2 1228 957 -271 1.283
C3O2 Carbon suboxide 7 Πu 61 138 77 0.441
HCNO fulminic acid 5 Π 224 354 130 0.632
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.481
CH3SSCH3 Disulfide, dimethyl 13 A 117 76 -41 1.536
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.256
C2F2 difluoroacetylene 4 Πg 270 172 -98 1.570
C4H6O Cyclobutanone 13 A2 909 651 -258 1.396
CaO Calcium monoxide 1 Σ 732 537 -195 1.362
GeO2 Germanium dioxide 3 Πu 196 129 -66 1.513
LiOH lithium hydroxide 3 Π 257 414 157 0.620
SiF2 Silicon difluoride 2 A1 345 275 -70 1.254
SiF2+ Silicon difluoride cation 2 A1 350 233 -117 1.500
SiF2 Silicon difluoride 2 A1 278 218 -60 1.278
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.305
CCl2 dichloromethylene 3 B2 758 600 -157 1.262
FCO+ Carbonyl fluoride cation 3 Π 650 487 -163 1.335
CH3OO methylperoxy radical 12 A" 170 117 -53 1.448
SF6 Sulfur Hexafluoride 1 A1g 774 588 -186 1.316
SF6 Sulfur Hexafluoride 4 T1u 616 381 -235 1.617
SF6 Sulfur Hexafluoride 5 T2g 525 319 -206 1.647
SF6 Sulfur Hexafluoride 6 T2u 347 209 -138 1.657
CH2OH Hydroxymethyl radical 9 A 234 372 138 0.629
ClCO carbonyl monochloride 3 A' 335 253 -82 1.322
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 874 -262 1.299
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 146 -118 1.805
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.586
SO2F2 Sulfuryl fluoride 1 A1 1269 895 -374 1.417
SO2F2 Sulfuryl fluoride 2 A1 848 646 -202 1.313
SO2F2 Sulfuryl fluoride 3 A1 544 342 -202 1.592
SO2F2 Sulfuryl fluoride 4 A1 385 220 -165 1.752
SO2F2 Sulfuryl fluoride 5 A2 388 222 -166 1.747
SO2F2 Sulfuryl fluoride 6 B1 885 696 -189 1.271
SO2F2 Sulfuryl fluoride 7 B1 539 315 -224 1.712
SO2F2 Sulfuryl fluoride 8 B2 1502 1016 -486 1.478
SO2F2 Sulfuryl fluoride 9 B2 553 332 -221 1.663
OH- hydroxide anion 1 Σ 3738 3105 -633 1.204
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.683
SO2 Sulfur dioxide 1 A1 1151 879 -273 1.310
SO2 Sulfur dioxide 2 A1 518 377 -141 1.374
SO2 Sulfur dioxide 3 B2 1362 978 -384 1.392
SO3 Sulfur trioxide 1 A1' 1065 755 -310 1.410
SO3 Sulfur trioxide 2 A2" 498 280 -218 1.776
SO3 Sulfur trioxide 3 E' 1391 967 -424 1.438
SO3 Sulfur trioxide 4 E' 530 337 -193 1.571
HClO4 perchloric acid 2 A' 1307 1021 -286 1.280
HClO4 perchloric acid 3 A' 1180 755 -425 1.563
HClO4 perchloric acid 4 A' 1038 649 -389 1.600
HClO4 perchloric acid 5 A' 711 475 -236 1.495
HClO4 perchloric acid 6 A' 569 298 -271 1.907
HClO4 perchloric acid 7 A' 548 285 -263 1.925
HClO4 perchloric acid 8 A' 405 195 -210 2.076
HClO4 perchloric acid 9 A" 1242 753 -489 1.649
HClO4 perchloric acid 10 A" 576 301 -275 1.915
HClO4 perchloric acid 11 A" 408 206 -202 1.984
HClO4 perchloric acid 12 A" 191 -82 -273 -2.331
ClFO3 Perchloryl fluoride 1 A1 1061 668 -393 1.587
ClFO3 Perchloryl fluoride 2 A1 715 514 -201 1.391
ClFO3 Perchloryl fluoride 3 A1 549 286 -263 1.917
ClFO3 Perchloryl fluoride 4 E 1315 772 -543 1.704
ClFO3 Perchloryl fluoride 5 E 589 302 -287 1.950
ClFO3 Perchloryl fluoride 6 E 405 193 -212 2.097
SiO2 silicon dioxide 3 Πu 273 177 -95 1.536
PF5 Phosphorus pentafluoride 1 A1' 816 644 -172 1.267
PF5 Phosphorus pentafluoride 4 A2" 575 414 -161 1.389
PF5 Phosphorus pentafluoride 6 E' 533 383 -150 1.393
PF5 Phosphorus pentafluoride 7 E' 174 139 -35 1.254
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.462
NH3 Ammonia 2 A1 950 378 -572 2.510
H2SO4 Sulfuric acid 3 A 1136 852 -284 1.333
H2SO4 Sulfuric acid 4 A 831 604 -228 1.377
H2SO4 Sulfuric acid 5 A 548 348 -200 1.575
H2SO4 Sulfuric acid 6 A 422 278 -144 1.520
H2SO4 Sulfuric acid 7 A 379 214 -165 1.771
H2SO4 Sulfuric acid 8 A 224 143 -81 1.570
H2SO4 Sulfuric acid 10 B 1452 1155 -297 1.258
H2SO4 Sulfuric acid 12 B 882 665 -217 1.326
H2SO4 Sulfuric acid 13 B 558 329 -229 1.694
H2SO4 Sulfuric acid 14 B 506 311 -195 1.629
H2SO4 Sulfuric acid 15 B 288 177 -111 1.625
SOCl2 thionyl chloride 1 A' 1251 958 -293 1.306
SOCl2 thionyl chloride 2 A' 492 371 -121 1.327
SOCl2 thionyl chloride 3 A' 344 244 -100 1.411
SOCl2 thionyl chloride 4 A' 194 121 -73 1.599
SOCl2 thionyl chloride 5 A" 455 360 -95 1.264
SOCl2 thionyl chloride 6 A" 284 208 -76 1.367
PCl3 Phosphorus trichloride 2 A1 252 195 -57 1.293
PCl3 Phosphorus trichloride 4 E 198 141 -57 1.402
H2O2 Hydrogen peroxide 4 A 371 66 -305 5.608
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.461
F2SO Thionyl Fluoride 1 A' 1335 1002 -333 1.333
F2SO Thionyl Fluoride 3 A' 530 356 -174 1.489
F2SO Thionyl Fluoride 4 A' 378 221 -157 1.713
F2SO Thionyl Fluoride 6 A" 393 263 -129 1.490
FOOF Perfluoroperoxide 1 A 1210 916 -294 1.321
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.391
PF3 Phosphorus trifluoride 4 E 344 247 -97 1.395
SF4 Sulfur tetrafluoride 1 A1 892 709 -182 1.257
SF4 Sulfur tetrafluoride 3 A1 532 367 -165 1.449
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.485
SF4 Sulfur tetrafluoride 7 B1 353 269 -84 1.310
SF4 Sulfur tetrafluoride 9 B2 475 371 -104 1.281
SiF4 Silicon tetrafluoride 2 E 268 204 -64 1.311
SeF6 Selenium hexafluoride 4 T1u 437 326 -111 1.339
SeF6 Selenium hexafluoride 5 T2g 405 296 -109 1.369
SeF6 Selenium hexafluoride 6 T2u 264 188 -76 1.403
BrF3 Bromine trifluoride 3 A1 242 186 -56 1.298
BrF3 Bromine trifluoride 6 B2 350 273 -77 1.282
HSO3F Fluorosulfonic acid 2 A 1486 1132 -354 1.313
HSO3F Fluorosulfonic acid 3 A 1243 976 -267 1.273
HSO3F Fluorosulfonic acid 4 A 1150 872 -278 1.318
HSO3F Fluorosulfonic acid 5 A 896 680 -216 1.318
HSO3F Fluorosulfonic acid 6 A 823 623 -200 1.322
HSO3F Fluorosulfonic acid 7 A 562 344 -218 1.634
HSO3F Fluorosulfonic acid 8 A 551 324 -227 1.702
HSO3F Fluorosulfonic acid 9 A 518 322 -196 1.608
HSO3F Fluorosulfonic acid 10 A 409 264 -145 1.548
HSO3F Fluorosulfonic acid 11 A 390 219 -171 1.777
HSO3F Fluorosulfonic acid 12 A 266 154 -112 1.722
BrF5 bromine pentafluoride 3 A1 369 270 -99 1.367
BrF5 bromine pentafluoride 4 B1 312 223 -89 1.397
BrF5 bromine pentafluoride 6 B2 281 174 -107 1.615
BrF5 bromine pentafluoride 8 E 415 302 -113 1.372
BrF5 bromine pentafluoride 9 E 237 160 -77 1.484
ClF3 Chlorine trifluoride 3 A1 328 200 -128 1.638
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.418
ClF3 Chlorine trifluoride 6 B2 442 287 -155 1.542
SO2Cl2 Sulfuryl chloride 1 A1 1205 844 -361 1.428
SO2Cl2 Sulfuryl chloride 2 A1 577 396 -181 1.457
SO2Cl2 Sulfuryl chloride 3 A1 408 259 -149 1.578
SO2Cl2 Sulfuryl chloride 4 A1 218 124 -94 1.764
SO2Cl2 Sulfuryl chloride 5 A2 282 168 -114 1.677
SO2Cl2 Sulfuryl chloride 6 B1 586 404 -182 1.451
SO2Cl2 Sulfuryl chloride 7 B1 388 236 -152 1.643
SO2Cl2 Sulfuryl chloride 8 B2 1434 986 -448 1.454
SO2Cl2 Sulfuryl chloride 9 B2 362 221 -141 1.639
ZnCN Zinc monocyanide 3 Π 212 146 -66 1.456
N2O Nitrous oxide 3 Π 596 446 -150 1.337
S2Cl2 Disulfur dichloride 3 A 202 155 -47 1.303
S2Cl2 Disulfur dichloride 4 A 95 75 -20 1.274
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.342
Cl3PO Phosphoryl chloride 1 A1 1322 1021 -301 1.295
Cl3PO Phosphoryl chloride 2 A1 481 364 -117 1.320
Cl3PO Phosphoryl chloride 3 A1 266 195 -71 1.365
Cl3PO Phosphoryl chloride 4 E 590 454 -136 1.299
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.384
Cl3PO Phosphoryl chloride 6 E 187 135 -52 1.389
SiCl4 Silane, tetrachloro- 2 E 150 118 -32 1.274
PCl5 Phosphorus pentachloride 1 A1' 395 302 -93 1.307
PCl5 Phosphorus pentachloride 2 A1' 370 236 -134 1.568
PCl5 Phosphorus pentachloride 4 A2" 299 228 -71 1.310
PCl5 Phosphorus pentachloride 5 E' 592 455 -137 1.302
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.368
PCl5 Phosphorus pentachloride 7 E' 100 63 -37 1.576
PCl5 Phosphorus pentachloride 8 E" 261 194 -67 1.345
OClO Chlorine dioxide 1 A1 946 684 -261 1.382
OClO Chlorine dioxide 2 A1 448 287 -160 1.558
OClO Chlorine dioxide 3 B2 1110 716 -394 1.550
NO2 Nitrogen dioxide 1 A1 1318 688 -630 1.916
S8 Octasulfur 2 A1 218 170 -48 1.280
S8 Octasulfur 3 B1 411 315 -96 1.306
S8 Octasulfur 4 B2 243 191 -52 1.274
S8 Octasulfur 8 E2 152 117 -35 1.299
S8 Octasulfur 11 E3 248 194 -54 1.279
N2O4 Dinitrogen tetroxide 9 B2u 265 209 -56 1.270
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
SCl2 Sulfur dichloride 2 A1 208 153 -55 1.361
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
SF5 Sulfur pentafluoride 3 A1 554 279 -275 1.985
SF5 Sulfur pentafluoride 8 E 525 296 -228 1.770
SF5 Sulfur pentafluoride 9 E 387 194 -193 1.995
C3 carbon trimer 3 Πu 63 194 131 0.327
MgOH magnesium hydroxide 3 Π 188 337 149 0.557
PO2 Phosphorus dioxide 1 A1 1076 836 -240 1.287
PO2 Phosphorus dioxide 2 A1 397 316 -81 1.255
PO2 Phosphorus dioxide 3 B2 1328 874 -453 1.519
CaOH Calcium monohydroxide 2 Σ 353 574 221 0.615
CaOH Calcium monohydroxide 3 Π 609 450 -159 1.354
Cu2 Copper dimer 1 Σg 265 381 116 0.694
S3 Sulfur trimer 2 A1 281 204 -77 1.381
S3 Sulfur trimer 3 B2 680 529 -151 1.286
TiO2 Titanium dioxide 1 A1 959 333 -626 2.877
F3PO Phosphoryl fluoride 1 A1 1417 1113 -304 1.273
F3PO Phosphoryl fluoride 2 A1 873 686 -187 1.273
F3PO Phosphoryl fluoride 3 A1 472 344 -128 1.371
F3PO Phosphoryl fluoride 5 E 482 327 -155 1.476
F3PO Phosphoryl fluoride 6 E 336 226 -110 1.486
ND3 Ammonia-d3 2 A1 748 290 -458 2.579
SiCl2 Dichlorosilylene 2 A1 201 152 -48 1.316
KrF2 Krypton difluoride 3 Πu 235 174 -61 1.352
SiH- silicon monohydride anion 1 Σ 2175 1622 -553 1.341
SF5Cl sulfur chloropentafluoride 2 A1 707 558 -149 1.266
SF5Cl sulfur chloropentafluoride 3 A1 602 414 -188 1.454
SF5Cl sulfur chloropentafluoride 4 A1 402 282 -120 1.424
SF5Cl sulfur chloropentafluoride 5 B1 625 305 -320 2.052
SF5Cl sulfur chloropentafluoride 7 B2 505 211 -294 2.391
SF5Cl sulfur chloropentafluoride 9 E 579 358 -221 1.616
SF5Cl sulfur chloropentafluoride 10 E 441 268 -173 1.647
SF5Cl sulfur chloropentafluoride 11 E 397 163 -234 2.433
SF2 sulfur difluoride 2 A1 355 250 -105 1.420
SO+ sulfur monoxide cation 1 Σ 1360 1070 -290 1.271
HOClO Chlorous acid 3 A 978 736 -243 1.330
H3O+ hydronium cation 2 A1 954 615 -340 1.553
ZnH2 Zinc hydride 3 Πu 633 489 -143 1.293
C2H4O4 Formic acid dimer 13 Au 1050 90 -960 11.673
HS2 Thiosulfeno radical 3 A' 596 474 -122 1.257
ClONO2 Chlorine nitrate 7 A' 273 207 -66 1.317
SiF3 Silicon trifluoride radical 2 A1 406 321 -85 1.265
SiF3 Silicon trifluoride radical 4 E 290 222 -68 1.308
FO2 Dioxygen monofluoride 2 A' 579 366 -213 1.584
FO2 Dioxygen monofluoride 3 A' 376 196 -180 1.918
CaCl calcium monochloride 1 Σ 368 293 -75 1.256
ClOO chloroperoxy radical 2 A' 414 266 -148 1.556
ClOO chloroperoxy radical 3 A' 201 117 -84 1.714
AsCl Arsenic monochloride 1 Σ 443 346 -97 1.279
SSO Disulfur monoxide 1 A' 1166 890 -277 1.311
SSO Disulfur monoxide 2 A' 679 524 -155 1.296
SSO Disulfur monoxide 3 A' 380 281 -99 1.350
OBrO OBrO 1 A1 799 634 -165 1.261
OBrO OBrO 2 A1 312 247 -66 1.266
OBrO OBrO 3 B2 849 642 -206 1.321
H2POH Phosphinous acid 9 A" 375 234 -141 1.602
Mg2 Magnesium diatomic 1 Σg 51 73 22 0.696
ClOF3 Chlorine trifluoride oxide 1 A' 1222 809 -413 1.511
ClOF3 Chlorine trifluoride oxide 2 A' 694 542 -152 1.282
ClOF3 Chlorine trifluoride oxide 4 A' 482 292 -190 1.651
ClOF3 Chlorine trifluoride oxide 5 A' 319 187 -132 1.703
ClOF3 Chlorine trifluoride oxide 6 A' 224 120 -104 1.873
ClOF3 Chlorine trifluoride oxide 8 A" 499 303 -196 1.647
ClOF3 Chlorine trifluoride oxide 9 A" 412 246 -166 1.673
ClS2 Sulfur chloride 1 A' 662 526 -136 1.258
ClS2 Sulfur chloride 2 A' 450 354 -96 1.269
ZnCH3 Zinc monomethyl 6 E 315 626 311 0.503
ClONO chlorine nitrite 5 A' 270 171 -99 1.576
CH3BO Borane, methyloxo- 7 E 897 1438 541 0.624
HSO3 HOSO2 3 A 1296 778 -518 1.665
HSO3 HOSO2 4 A 1097 612 -485 1.794
HSO3 HOSO2 5 A 759 596 -164 1.275
HSO3 HOSO2 6 A 538 332 -207 1.622