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 B1B95/6-31G
Calculated values were scaled by 0.9537.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
CH3CONH2 Acetamide 20 A 259 403 144 0.642
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 772 -234 1.303
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 277 -105 1.379
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 228 -80 1.353
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 215 -118 1.551
C2H6O2S Dimethyl sulfone 6 A1 1013 792 -221 1.279
C2H6O2S Dimethyl sulfone 8 A1 496 337 -159 1.473
C2H6O2S Dimethyl sulfone 9 A1 294 207 -87 1.421
C2H6O2S Dimethyl sulfone 13 A2 326 195 -131 1.676
C2H6O2S Dimethyl sulfone 19 B1 396 259 -137 1.526
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.665
C2H6O2S Dimethyl sulfone 27 B2 465 298 -167 1.561
C2H4+ Ethylene cation 4 Au 84 -505 -589 -0.167
CH3NH2 methyl amine 9 A' 780 524 -256 1.489
CH3CH2NH2 Ethylamine 13 A' 773 560 -213 1.381
CHONH2 formamide 12 A" 289 529 240 0.546
HNCO Isocyanic acid 4 A' 777 540 -237 1.439
HNCO Isocyanic acid 5 A' 577 458 -119 1.261
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.281
N(CH3)3 Trimethylamine 7 A1 367 289 -77 1.267
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.459
C2F6 hexafluoroethane 4 A1u 68 51 -17 1.324
C3F8 perfluoropropane 9 A1 151 96 -55 1.565
C3F8 perfluoropropane 13 A2 276 197 -79 1.401
C3F8 perfluoropropane 19 B1 219 164 -55 1.336
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.390
CH3COOCH3 methyl acetate 27 A" 110 54 -56 2.035
CF2CCl2 difluorodichloroethylene 7 B1 1327 581 -746 2.283
CF2CCl2 difluorodichloroethylene 8 B1 989 319 -670 3.099
CF2CCl2 difluorodichloroethylene 11 B2 564 428 -136 1.317
CF2CCl2 difluorodichloroethylene 12 B2 323 173 -150 1.865
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.849
CH3OCHO methyl formate 18 A" 130 23 -107 5.599
CH3CH2CHO Propanal 24 A" 135 106 -29 1.272
C4H9N Pyrrolidine 36 A" 65 45 -20 1.438
C5H8 Cyclopentene 18 A' 254 130 -124 1.952
N2H4 Hydrazine 12 B 966 495 -471 1.953
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 550 199 0.638
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 327 -882 3.694
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 375 -158 1.421
C6F6 hexafluorobenzene 8 B2g 243 175 -68 1.391
C6F6 hexafluorobenzene 20 E2u 175 130 -45 1.348
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.316
C4H6O2 2,3-Butanedione 21 Bg 240 55 -185 4.380
C5H12 Propane, 2,2-dimethyl- 12 T1 203 291 88 0.698
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.291
C2H3NO3 Oxamic acid 21 A" 162 82 -80 1.972
C3H6O Oxetane 18 B1 90 59 -31 1.518
C3H6O Oxetane 23 B2 1228 968 -260 1.268
C3O2 Carbon suboxide 7 Πu 61 136 75 0.448
HCNO fulminic acid 5 Π 224 368 144 0.610
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
CH3ONO Methyl nitrite 15 A" 186 140 -46 1.328
CH3SSCH3 Disulfide, dimethyl 13 A 117 61 -56 1.930
CH3SSCH3 Disulfide, dimethyl 23 B 274 214 -60 1.282
C2F2 difluoroacetylene 4 Πg 270 197 -73 1.371
CaO Calcium monoxide 1 Σ 732 520 -212 1.407
GeO2 Germanium dioxide 3 Πu 196 129 -67 1.520
LiOH lithium hydroxide 3 Π 257 418 161 0.614
SiF2+ Silicon difluoride cation 2 A1 350 234 -116 1.498
SiF2 Silicon difluoride 2 A1 278 216 -62 1.286
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.278
CCl2 dichloromethylene 3 B2 758 599 -159 1.265
FCO+ Carbonyl fluoride cation 3 Π 650 489 -161 1.329
C2H Ethynyl radical 3 Π 372 537 166 0.691
SF6 Sulfur Hexafluoride 1 A1g 774 595 -178 1.300
SF6 Sulfur Hexafluoride 4 T1u 616 380 -236 1.621
SF6 Sulfur Hexafluoride 5 T2g 525 316 -209 1.660
SF6 Sulfur Hexafluoride 6 T2u 347 211 -136 1.647
CH2OH Hydroxymethyl radical 9 A 234 385 151 0.608
ClCO carbonyl monochloride 3 A' 335 231 -104 1.450
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 872 -264 1.303
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.825
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.599
SO2F2 Sulfuryl fluoride 1 A1 1269 899 -370 1.412
SO2F2 Sulfuryl fluoride 2 A1 848 660 -188 1.285
SO2F2 Sulfuryl fluoride 3 A1 544 345 -199 1.575
SO2F2 Sulfuryl fluoride 4 A1 385 224 -161 1.721
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.741
SO2F2 Sulfuryl fluoride 7 B1 539 317 -222 1.701
SO2F2 Sulfuryl fluoride 8 B2 1502 1015 -487 1.480
SO2F2 Sulfuryl fluoride 9 B2 553 336 -217 1.645
OH- hydroxide anion 1 Σ 3738 3113 -625 1.201
CHCl2 dichloromethyl radical 4 A' 190 279 89 0.681
SO2 Sulfur dioxide 1 A1 1151 885 -266 1.301
SO2 Sulfur dioxide 2 A1 518 377 -141 1.374
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.381
SO3 Sulfur trioxide 1 A1' 1065 758 -307 1.404
SO3 Sulfur trioxide 2 A2" 498 281 -217 1.770
SO3 Sulfur trioxide 3 E' 1391 970 -421 1.434
SO3 Sulfur trioxide 4 E' 530 337 -193 1.572
HClO4 perchloric acid 3 A' 1180 744 -436 1.585
HClO4 perchloric acid 4 A' 1038 637 -401 1.630
HClO4 perchloric acid 5 A' 711 489 -222 1.455
HClO4 perchloric acid 6 A' 569 296 -273 1.923
HClO4 perchloric acid 7 A' 548 284 -264 1.932
HClO4 perchloric acid 8 A' 405 196 -209 2.064
HClO4 perchloric acid 9 A" 1242 743 -499 1.673
HClO4 perchloric acid 10 A" 576 299 -277 1.925
HClO4 perchloric acid 11 A" 408 208 -200 1.960
HClO4 perchloric acid 12 A" 191 -93 -284 -2.046
ClFO3 Perchloryl fluoride 1 A1 1061 662 -399 1.603
ClFO3 Perchloryl fluoride 2 A1 715 518 -197 1.379
ClFO3 Perchloryl fluoride 3 A1 549 285 -264 1.927
ClFO3 Perchloryl fluoride 4 E 1315 765 -550 1.720
ClFO3 Perchloryl fluoride 5 E 589 300 -289 1.965
ClFO3 Perchloryl fluoride 6 E 405 192 -213 2.107
SiO2 silicon dioxide 3 Πu 273 174 -99 1.570
PF5 Phosphorus pentafluoride 4 A2" 575 413 -162 1.391
PF5 Phosphorus pentafluoride 6 E' 533 382 -151 1.396
PF5 Phosphorus pentafluoride 8 E" 520 353 -167 1.472
NH3 Ammonia 2 A1 950 374 -576 2.538
H2SO4 Sulfuric acid 3 A 1136 853 -283 1.332
H2SO4 Sulfuric acid 4 A 831 612 -220 1.359
H2SO4 Sulfuric acid 5 A 548 349 -199 1.571
H2SO4 Sulfuric acid 6 A 422 274 -147 1.537
H2SO4 Sulfuric acid 7 A 379 213 -166 1.778
H2SO4 Sulfuric acid 8 A 224 134 -90 1.672
H2SO4 Sulfuric acid 10 B 1452 1150 -303 1.263
H2SO4 Sulfuric acid 12 B 882 674 -207 1.308
H2SO4 Sulfuric acid 13 B 558 329 -229 1.694
H2SO4 Sulfuric acid 14 B 506 308 -198 1.643
H2SO4 Sulfuric acid 15 B 288 175 -113 1.644
SOCl2 thionyl chloride 1 A' 1251 958 -293 1.306
SOCl2 thionyl chloride 2 A' 492 373 -119 1.317
SOCl2 thionyl chloride 3 A' 344 245 -99 1.404
SOCl2 thionyl chloride 4 A' 194 122 -72 1.592
SOCl2 thionyl chloride 6 A" 284 207 -77 1.374
PCl3 Phosphorus trichloride 2 A1 252 195 -57 1.291
PCl3 Phosphorus trichloride 4 E 198 141 -57 1.408
H2O2 Hydrogen peroxide 4 A 371 78 -293 4.768
MgF2 Magnesium fluoride 3 Πu 165 119 -46 1.382
F2SO Thionyl Fluoride 1 A' 1335 1007 -328 1.326
F2SO Thionyl Fluoride 3 A' 530 361 -169 1.467
F2SO Thionyl Fluoride 4 A' 378 227 -150 1.661
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.487
FOOF Perfluoroperoxide 1 A 1210 896 -314 1.351
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.390
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.401
SF4 Sulfur tetrafluoride 3 A1 532 374 -158 1.421
SF4 Sulfur tetrafluoride 4 A1 228 84 -144 2.711
SF4 Sulfur tetrafluoride 7 B1 353 280 -73 1.263
SF4 Sulfur tetrafluoride 9 B2 475 373 -102 1.274
SiF4 Silicon tetrafluoride 2 E 268 203 -65 1.323
SiF4 Silicon tetrafluoride 4 T2 389 309 -80 1.259
SeF6 Selenium hexafluoride 4 T1u 437 329 -108 1.329
SeF6 Selenium hexafluoride 5 T2g 405 297 -108 1.364
SeF6 Selenium hexafluoride 6 T2u 264 192 -72 1.378
HSO3F Fluorosulfonic acid 2 A 1486 1126 -360 1.320
HSO3F Fluorosulfonic acid 3 A 1243 973 -270 1.278
HSO3F Fluorosulfonic acid 4 A 1150 872 -278 1.319
HSO3F Fluorosulfonic acid 5 A 896 687 -209 1.304
HSO3F Fluorosulfonic acid 6 A 823 629 -194 1.309
HSO3F Fluorosulfonic acid 7 A 562 344 -218 1.632
HSO3F Fluorosulfonic acid 8 A 551 323 -228 1.704
HSO3F Fluorosulfonic acid 9 A 518 322 -196 1.610
HSO3F Fluorosulfonic acid 10 A 409 262 -147 1.559
HSO3F Fluorosulfonic acid 11 A 390 219 -171 1.783
HSO3F Fluorosulfonic acid 12 A 266 148 -118 1.803
FNO3 Fluorine nitrate 7 A' 303 240 -63 1.262
BrF5 bromine pentafluoride 3 A1 369 276 -93 1.339
BrF5 bromine pentafluoride 4 B1 312 216 -96 1.447
BrF5 bromine pentafluoride 6 B2 281 178 -103 1.575
BrF5 bromine pentafluoride 8 E 415 303 -112 1.370
BrF5 bromine pentafluoride 9 E 237 156 -81 1.515
ClF3 Chlorine trifluoride 3 A1 328 218 -110 1.501
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.419
ClF3 Chlorine trifluoride 6 B2 442 295 -147 1.497
SO2Cl2 Sulfuryl chloride 1 A1 1205 844 -361 1.428
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.452
SO2Cl2 Sulfuryl chloride 3 A1 408 260 -148 1.567
SO2Cl2 Sulfuryl chloride 4 A1 218 125 -93 1.743
SO2Cl2 Sulfuryl chloride 5 A2 282 166 -116 1.696
SO2Cl2 Sulfuryl chloride 6 B1 586 406 -180 1.442
SO2Cl2 Sulfuryl chloride 7 B1 388 237 -151 1.640
SO2Cl2 Sulfuryl chloride 8 B2 1434 986 -448 1.454
SO2Cl2 Sulfuryl chloride 9 B2 362 221 -141 1.640
ZnCN Zinc monocyanide 3 Π 212 150 -62 1.417
N2O Nitrous oxide 3 Π 596 443 -153 1.346
S2Cl2 Disulfur dichloride 3 A 202 155 -47 1.305
S2Cl2 Disulfur dichloride 4 A 95 75 -20 1.262
S2Cl2 Disulfur dichloride 6 B 244 180 -64 1.355
Cl3PO Phosphoryl chloride 1 A1 1322 1030 -292 1.284
Cl3PO Phosphoryl chloride 2 A1 481 368 -113 1.308
Cl3PO Phosphoryl chloride 3 A1 266 195 -71 1.362
Cl3PO Phosphoryl chloride 4 E 590 459 -131 1.285
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.380
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.395
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.284
PCl5 Phosphorus pentachloride 1 A1' 395 309 -86 1.279
PCl5 Phosphorus pentachloride 2 A1' 370 242 -128 1.531
PCl5 Phosphorus pentachloride 4 A2" 299 236 -63 1.268
PCl5 Phosphorus pentachloride 5 E' 592 463 -129 1.279
PCl5 Phosphorus pentachloride 6 E' 273 203 -70 1.344
PCl5 Phosphorus pentachloride 7 E' 100 67 -33 1.501
PCl5 Phosphorus pentachloride 8 E" 261 199 -62 1.312
OClO Chlorine dioxide 1 A1 946 683 -263 1.385
OClO Chlorine dioxide 2 A1 448 285 -162 1.570
OClO Chlorine dioxide 3 B2 1110 727 -383 1.526
S8 Octasulfur 2 A1 218 171 -47 1.274
S8 Octasulfur 11 E3 248 195 -53 1.273
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
SCl2 Sulfur dichloride 2 A1 208 152 -56 1.373
SF5 Sulfur pentafluoride 3 A1 554 292 -261 1.894
SF5 Sulfur pentafluoride 8 E 525 303 -222 1.732
SF5 Sulfur pentafluoride 9 E 387 194 -193 1.998
C3 carbon trimer 3 Πu 63 197 133 0.322
MgOH magnesium hydroxide 3 Π 188 354 166 0.531
S3- Sulfur trimer anion 3 B2 594 468 -126 1.269
S3 Sulfur trimer 2 A1 281 205 -76 1.373
S3 Sulfur trimer 3 B2 680 536 -144 1.268
F3PO Phosphoryl fluoride 1 A1 1417 1122 -295 1.263
F3PO Phosphoryl fluoride 2 A1 873 694 -179 1.259
F3PO Phosphoryl fluoride 3 A1 472 343 -129 1.375
F3PO Phosphoryl fluoride 5 E 482 326 -156 1.479
F3PO Phosphoryl fluoride 6 E 336 225 -111 1.494
ND3 Ammonia-d3 2 A1 748 287 -461 2.608
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.324
KrF2 Krypton difluoride 3 Πu 235 178 -57 1.318
BH3NH3 borane ammonia 4 A1 1178 3331 2154 0.353
BH3NH3 borane ammonia 5 A1 603 2361 1758 0.255
BH3NH3 borane ammonia 8 E 2406 3469 1063 0.693
BH3NH3 borane ammonia 9 E 1611 2428 817 0.663
BH3NH3 borane ammonia 10 E 1186 1656 470 0.716
SiH- silicon monohydride anion 1 Σ 2175 1636 -539 1.329
SF5Cl sulfur chloropentafluoride 3 A1 602 422 -180 1.425
SF5Cl sulfur chloropentafluoride 4 A1 402 290 -112 1.388
SF5Cl sulfur chloropentafluoride 5 B1 625 305 -320 2.047
SF5Cl sulfur chloropentafluoride 7 B2 505 215 -290 2.347
SF5Cl sulfur chloropentafluoride 9 E 579 361 -218 1.605
SF5Cl sulfur chloropentafluoride 10 E 441 268 -173 1.644
SF5Cl sulfur chloropentafluoride 11 E 397 164 -233 2.414
HOClO Chlorous acid 3 A 978 722 -256 1.354
H3O+ hydronium cation 2 A1 954 620 -335 1.541
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.289
C2H4O4 Formic acid dimer 13 Au 1050 87 -963 12.132
SiF3 Silicon trifluoride radical 2 A1 406 320 -86 1.270
SiF3 Silicon trifluoride radical 4 E 290 220 -70 1.318
ClOO chloroperoxy radical 2 A' 414 249 -165 1.664
ClOO chloroperoxy radical 3 A' 201 122 -79 1.651
AsCl Arsenic monochloride 1 Σ 443 349 -94 1.268
SSO Disulfur monoxide 1 A' 1166 897 -269 1.300
SSO Disulfur monoxide 2 A' 679 529 -150 1.283
SSO Disulfur monoxide 3 A' 380 282 -98 1.349
OBrO OBrO 2 A1 312 247 -65 1.265
OBrO OBrO 3 B2 849 656 -193 1.295
H2OH2O water dimer 7 A' 143 216 73 0.661
H2OH2O water dimer 8 A' 103 163 60 0.633
H2OH2O water dimer 11 A" 108 160 52 0.674
H2OH2O water dimer 12 A" 88 132 44 0.666
H2POH Phosphinous acid 9 A" 375 246 -129 1.526
ClOF3 Chlorine trifluoride oxide 1 A' 1222 796 -426 1.535
ClOF3 Chlorine trifluoride oxide 4 A' 482 303 -179 1.593
ClOF3 Chlorine trifluoride oxide 5 A' 319 201 -118 1.584
ClOF3 Chlorine trifluoride oxide 6 A' 224 125 -99 1.793
ClOF3 Chlorine trifluoride oxide 8 A" 499 305 -194 1.636
ClOF3 Chlorine trifluoride oxide 9 A" 412 262 -150 1.572
ClS2 Sulfur chloride 2 A' 450 355 -95 1.267
ZnCH3 Zinc monomethyl 6 E 315 619 304 0.509
ClONO chlorine nitrite 5 A' 270 195 -75 1.387
CH3BO Borane, methyloxo- 7 E 897 1436 540 0.624
HSO3 HOSO2 3 A 1296 793 -504 1.635
HSO3 HOSO2 4 A 1097 623 -474 1.761
HSO3 HOSO2 5 A 759 584 -176 1.301
HSO3 HOSO2 6 A 538 324 -215 1.663