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 LSDA/3-21G
Calculated values were scaled by 0.9836.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CH3CONH2 Acetamide 20 A 259 399 140 0.648
CH3COOH Acetic acid 18 A" 93 70 -23 1.326
CH3OH Methyl alcohol 12 A" 200 397 197 0.503
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 544 -128 1.234
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 302 -80 1.263
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 250 -58 1.230
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 555 -140 1.252
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 232 -101 1.437
C2H6O2S Dimethyl sulfone 7 A1 703 563 -140 1.248
C2H6O2S Dimethyl sulfone 8 A1 496 399 -97 1.244
C2H6O2S Dimethyl sulfone 9 A1 294 234 -60 1.259
C2H6O2S Dimethyl sulfone 13 A2 326 187 -139 1.744
C2H6O2S Dimethyl sulfone 19 B1 396 269 -127 1.473
C2H6O2S Dimethyl sulfone 20 B1 262 170 -92 1.537
C2H6O2S Dimethyl sulfone 26 B2 771 622 -149 1.240
C2H6O2S Dimethyl sulfone 27 B2 465 307 -158 1.513
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 310 96 0.690
C2H4+ Ethylene cation 4 Au 84 -863 -947 -0.097
CH3NH2 methyl amine 9 A' 780 565 -215 1.380
CH3CH2NH2 Ethylamine 13 A' 773 626 -147 1.236
CHONH2 formamide 12 A" 289 523 235 0.552
HNCO Isocyanic acid 4 A' 777 572 -205 1.358
HNCO Isocyanic acid 5 A' 577 425 -152 1.357
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.415
C3F8 perfluoropropane 13 A2 276 192 -84 1.438
C5H8 1,3-Butadiene, 2-methyl- 22 A' 196 284 88 0.690
CF2CCl2 difluorodichloroethylene 7 B1 1327 639 -688 2.076
CF2CCl2 difluorodichloroethylene 8 B1 989 326 -663 3.030
CF2CCl2 difluorodichloroethylene 11 B2 564 457 -107 1.235
CF2CCl2 difluorodichloroethylene 12 B2 323 173 -150 1.869
C3H6O 2-Propen-1-ol 22 A 377 300 -78 1.260
C3H6O 2-Propen-1-ol 24 A 188 108 -81 1.749
C2H2O2 Ethanedial 7 Au 127 198 71 0.640
CH3CH2CHO Propanal 24 A" 135 105 -30 1.290
C4H9N Pyrrolidine 36 A" 65 23 -42 2.817
C4H8O2 1,4-Dioxane 19 Au 288 231 -57 1.246
C5H8 Cyclopentene 18 A' 254 148 -106 1.716
C4H4N2 Pyridazine 13 A2 421 336 -85 1.253
C4H4N2 Pyrazine 7 Au 350 279 -71 1.256
C2H2N4 sym-tetrazine 5 Au 335 241 -94 1.389
C2H2N4 sym-tetrazine 18 B3u 254 -114 -368 -2.234
N2H4 Hydrazine 12 B 966 502 -464 1.923
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 591 240 0.594
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 360 -849 3.363
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 394 -139 1.354
C6F6 hexafluorobenzene 8 B2g 243 188 -55 1.293
C6F6 hexafluorobenzene 20 E2u 175 136 -39 1.291
C4H6O2 2,3-Butanedione 16 Au 48 -100 -148 -0.480
C4H6O2 2,3-Butanedione 21 Bg 240 -98 -338 -2.454
C2N2 Cyanogen 4 Πg 503 773 270 0.651
C5H12 Propane, 2,2-dimethyl- 4 A2 198 284 86 0.697
C5H12 Propane, 2,2-dimethyl- 12 T1 203 340 137 0.597
C2H3NO3 Oxamic acid 3 A' 2600 3319 719 0.783
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.297
C2H3NO3 Oxamic acid 21 A" 162 129 -33 1.255
C3O2 Carbon suboxide 7 Πu 61 151 90 0.403
HCNO fulminic acid 5 Π 224 520 296 0.431
C3H6O Oxetane 23 B2 1228 983 -245 1.249
C3H6O Oxetane 18 B1 90 61 -28 1.462
Zn(CH3)2 dimethyl zinc 11 E' 134 -131 -265 -1.021
C5H8 1,4-Pentadiene 16 A 137 303 166 0.453
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.286
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 171 -56 1.324
CH3ONO Methyl nitrite 15 A" 186 128 -58 1.452
CH3SSCH3 Disulfide, dimethyl 11 A 240 191 -49 1.256
CH3SSCH3 Disulfide, dimethyl 13 A 117 91 -26 1.281
C4N2 2-Butynedinitrile 6 Πg 504 910 406 0.554
C4N2 2-Butynedinitrile 8 Πu 472 696 224 0.678
CaO Calcium monoxide 1 Σ 732 572 -160 1.279
LiOH lithium hydroxide 3 Π 257 422 166 0.607
NaOH sodium hydroxide 3 Π 300 211 -89 1.424
CuO Copper Monoxide 1 Σ 640 1021 381 0.627
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.309
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.623
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.335
CCl2 dichloromethylene 3 B2 758 598 -160 1.267
FCO+ Carbonyl fluoride cation 3 Π 650 501 -149 1.297
CH3OO methylperoxy radical 12 A" 170 133 -37 1.281
SF6 Sulfur Hexafluoride 4 T1u 616 415 -200 1.482
SF6 Sulfur Hexafluoride 5 T2g 525 347 -178 1.513
SF6 Sulfur Hexafluoride 6 T2u 347 220 -127 1.575
CH2OH Hydroxymethyl radical 9 A 234 356 122 0.656
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 886 -250 1.282
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 163 -101 1.619
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.383
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 689 210 0.695
OH- hydroxide anion 1 Σ 3738 2712 -1027 1.379
OH Hydroxyl radical 1 Σ 3738 3130 -607 1.194
NF2 Difluoroamino radical 2 A1 573 455 -118 1.258
CCl carbon monochloride 1 Σ 877 687 -190 1.276
SO2 Sulfur dioxide 1 A1 1151 927 -224 1.242
SO2 Sulfur dioxide 2 A1 518 409 -109 1.266
SO2 Sulfur dioxide 3 B2 1362 1075 -287 1.267
SO3 Sulfur trioxide 1 A1' 1065 841 -224 1.266
SO3 Sulfur trioxide 2 A2" 498 317 -181 1.570
SO3 Sulfur trioxide 3 E' 1391 1118 -273 1.244
SO3 Sulfur trioxide 4 E' 530 397 -133 1.335
C2Cl2 dichloroacetylene 4 Πg 333 579 246 0.575
HClO4 perchloric acid 12 A" 191 93 -98 2.058
ClFO3 Perchloryl fluoride 1 A1 1061 774 -287 1.371
ClFO3 Perchloryl fluoride 2 A1 715 565 -150 1.266
ClFO3 Perchloryl fluoride 3 A1 549 333 -216 1.647
ClFO3 Perchloryl fluoride 4 E 1315 946 -369 1.390
ClFO3 Perchloryl fluoride 5 E 589 359 -230 1.642
ClFO3 Perchloryl fluoride 6 E 405 221 -184 1.829
SiO2 silicon dioxide 3 Πu 273 136 -137 2.004
PF5 Phosphorus pentafluoride 4 A2" 575 445 -130 1.292
PF5 Phosphorus pentafluoride 6 E' 533 413 -120 1.292
PF5 Phosphorus pentafluoride 8 E" 520 381 -139 1.365
HF Hydrogen fluoride 1 Σ 4138 3509 -629 1.179
NH3 Ammonia 2 A1 950 450 -500 2.110
H2SO4 Sulfuric acid 4 A 831 679 -153 1.225
H2SO4 Sulfuric acid 5 A 548 411 -138 1.335
H2SO4 Sulfuric acid 7 A 379 242 -136 1.563
H2SO4 Sulfuric acid 8 A 224 158 -66 1.422
H2SO4 Sulfuric acid 13 B 558 377 -181 1.478
H2SO4 Sulfuric acid 14 B 506 372 -134 1.359
H2SO4 Sulfuric acid 15 B 288 182 -106 1.584
SOCl2 thionyl chloride 2 A' 492 384 -108 1.283
SOCl2 thionyl chloride 3 A' 344 234 -110 1.470
SOCl2 thionyl chloride 4 A' 194 106 -88 1.837
SOCl2 thionyl chloride 6 A" 284 204 -80 1.395
PCl3 Phosphorus trichloride 2 A1 252 181 -71 1.394
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.472
H2O2 Hydrogen peroxide 4 A 371 30 -341 12.455
O2+ diatomic oxygen cation 1 Σg 1906 1393 -513 1.368
F2O Difluorine monoxide 2 A1 461 375 -86 1.229
FOOF Perfluoroperoxide 1 A 1210 974 -236 1.242
NF3 Nitrogen trifluoride 2 A1 647 523 -124 1.237
NF3 Nitrogen trifluoride 4 E 492 379 -113 1.298
PF3 Phosphorus trifluoride 2 A1 487 382 -105 1.276
PF3 Phosphorus trifluoride 4 E 344 272 -72 1.266
SF4 Sulfur tetrafluoride 3 A1 532 378 -154 1.408
SF4 Sulfur tetrafluoride 4 A1 228 124 -104 1.836
SF4 Sulfur tetrafluoride 5 A2 412 327 -85 1.261
SF4 Sulfur tetrafluoride 7 B1 353 253 -100 1.398
SF4 Sulfur tetrafluoride 9 B2 475 376 -99 1.264
AlF3 Aluminum trifluoride 2 A2" 297 234 -63 1.267
AsF5 Arsenic pentafluoride 7 E' 123 97 -26 1.268
BeF2 Beryllium fluoride 3 Πu 343 252 -90 1.358
BrF3 Bromine trifluoride 3 A1 242 146 -96 1.658
BrF3 Bromine trifluoride 6 B2 350 239 -111 1.464
HSO3F Fluorosulfonic acid 7 A 562 397 -165 1.416
HSO3F Fluorosulfonic acid 8 A 551 368 -183 1.498
HSO3F Fluorosulfonic acid 9 A 518 354 -164 1.463
HSO3F Fluorosulfonic acid 10 A 409 321 -88 1.272
HSO3F Fluorosulfonic acid 11 A 390 247 -143 1.578
HSO3F Fluorosulfonic acid 12 A 266 192 -74 1.382
BrF5 bromine pentafluoride 3 A1 369 230 -139 1.608
BrF5 bromine pentafluoride 4 B1 312 221 -91 1.411
BrF5 bromine pentafluoride 6 B2 281 125 -156 2.240
BrF5 bromine pentafluoride 8 E 415 266 -149 1.558
BrF5 bromine pentafluoride 9 E 237 159 -78 1.491
ClF3 Chlorine trifluoride 3 A1 328 232 -96 1.412
ClF3 Chlorine trifluoride 6 B2 442 316 -126 1.398
SO2Cl2 Sulfuryl chloride 1 A1 1205 958 -247 1.258
SO2Cl2 Sulfuryl chloride 2 A1 577 429 -148 1.344
SO2Cl2 Sulfuryl chloride 3 A1 408 275 -133 1.483
SO2Cl2 Sulfuryl chloride 4 A1 218 114 -104 1.919
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.807
SO2Cl2 Sulfuryl chloride 6 B1 586 410 -176 1.428
SO2Cl2 Sulfuryl chloride 7 B1 388 240 -148 1.619
SO2Cl2 Sulfuryl chloride 8 B2 1434 1149 -285 1.248
SO2Cl2 Sulfuryl chloride 9 B2 362 213 -149 1.699
S2Cl2 Disulfur dichloride 3 A 202 153 -49 1.321
S2Cl2 Disulfur dichloride 4 A 95 70 -25 1.358
S2Cl2 Disulfur dichloride 6 B 244 167 -77 1.464
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.245
NCl3 nitrogen trichloride 3 E 642 524 -118 1.225
Cl3PO Phosphoryl chloride 2 A1 481 366 -115 1.313
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.419
Cl3PO Phosphoryl chloride 4 E 590 449 -141 1.314
Cl3PO Phosphoryl chloride 5 E 333 251 -82 1.326
Cl3PO Phosphoryl chloride 6 E 187 133 -54 1.403
PCl5 Phosphorus pentachloride 1 A1' 395 311 -84 1.272
PCl5 Phosphorus pentachloride 2 A1' 370 254 -116 1.455
PCl5 Phosphorus pentachloride 4 A2" 299 221 -78 1.351
PCl5 Phosphorus pentachloride 5 E' 592 469 -123 1.263
PCl5 Phosphorus pentachloride 6 E' 273 197 -76 1.388
PCl5 Phosphorus pentachloride 7 E' 100 58 -42 1.736
PCl5 Phosphorus pentachloride 8 E" 261 191 -70 1.367
O3 Ozone 2 A1 705 559 -146 1.261
HBr hydrogen bromide 1 Σ 2649 2183 -466 1.213
OClO Chlorine dioxide 1 A1 946 701 -244 1.348
OClO Chlorine dioxide 2 A1 448 316 -132 1.418
OClO Chlorine dioxide 3 B2 1110 784 -326 1.416
S8 Octasulfur 2 A1 218 162 -56 1.343
S8 Octasulfur 3 B1 411 271 -140 1.514
S8 Octasulfur 4 B2 243 162 -81 1.499
S8 Octasulfur 6 E1 191 144 -47 1.326
S8 Octasulfur 8 E2 152 102 -50 1.488
S8 Octasulfur 10 E3 437 337 -100 1.297
S8 Octasulfur 11 E3 248 183 -65 1.355
N2O4 Dinitrogen tetroxide 9 B2u 265 169 -96 1.564
N2O3 Dinitrogen trioxide 6 A' 241 350 109 0.689
N2O3 Dinitrogen trioxide 9 A" 63 166 103 0.380
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.262
NaK Sodium Potassium 1 Σ 124 87 -38 1.435
Li2O dilithium oxide 3 Πu 112 19 -92 5.742
C3 carbon trimer 3 Πu 63 -51 -114 -1.253
PS phosphorus sulfide 1 Σ 739 599 -140 1.233
S3 Sulfur trimer 1 A1 581 454 -127 1.279
S3 Sulfur trimer 2 A1 281 190 -91 1.480
S3 Sulfur trimer 3 B2 680 490 -190 1.387
BrNO Nitrosyl bromide 1 A' 1832 1490 -342 1.230
P2H4 H2PPH2 7 A 169 98 -71 1.717
H2S2 Disulfane 4 A 417 341 -76 1.223
F3PO Phosphoryl fluoride 3 A1 472 380 -92 1.241
F3PO Phosphoryl fluoride 5 E 482 361 -121 1.334
F3PO Phosphoryl fluoride 6 E 336 259 -77 1.295
CuF Copper monofluoride 1 Σ 623 962 339 0.647
ND3 Ammonia-d3 2 A1 748 344 -404 2.171
SiCl2 Dichlorosilylene 2 A1 201 149 -52 1.347
B2Cl4 Diboron tetrachloride 9 E 104 84 -20 1.233
NH2- amino anion 1 A1 3122 2595 -527 1.203
NH2- amino anion 3 B2 3190 2660 -531 1.200
NH Imidogen 1 Σ 3283 2764 -519 1.188
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1192 -331 1.277
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.373
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.682
SF5Cl sulfur chloropentafluoride 11 E 397 234 -163 1.700
SF2 sulfur difluoride 2 A1 355 276 -79 1.285
H3O+ hydronium cation 2 A1 954 553 -402 1.727
DF Hydrofluoric acid-d 1 Σ 2998 2544 -454 1.179
C2H4O4 Formic acid dimer 2 Ag 2949 1756 -1193 1.679
C2H4O4 Formic acid dimer 6 Ag 1214 793 -421 1.531
C2H4O4 Formic acid dimer 13 Au 1050 98 -952 10.764
C2H4O4 Formic acid dimer 18 Bu 2939 1932 -1006 1.521
C2H4O4 Formic acid dimer 24 Bu 268 547 279 0.490
ClONO2 Chlorine nitrate 7 A' 273 224 -50 1.222
ClOO chloroperoxy radical 3 A' 201 305 104 0.660
SSO Disulfur monoxide 2 A' 679 472 -207 1.437
SSO Disulfur monoxide 3 A' 380 271 -109 1.400
S2 Sulfur diatomic 1 Σg 726 552 -173 1.314
H2OH2O water dimer 3 A' 3601 3050 -551 1.181
H2OH2O water dimer 6 A' 311 833 522 0.373
H2OH2O water dimer 7 A' 143 498 355 0.287
H2OH2O water dimer 8 A' 103 268 165 0.384
H2OH2O water dimer 10 A" 523 1023 500 0.511
H2OH2O water dimer 11 A" 108 254 146 0.425
H2OH2O water dimer 12 A" 88 -337 -425 -0.261
H2POH Phosphinous acid 9 A" 375 203 -172 1.846
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.340
ClOF3 Chlorine trifluoride oxide 5 A' 319 251 -68 1.272
ClOF3 Chlorine trifluoride oxide 6 A' 224 181 -43 1.235
ClOF3 Chlorine trifluoride oxide 9 A" 412 333 -79 1.237
ClS2 Sulfur chloride 1 A' 662 526 -136 1.258
ClS2 Sulfur chloride 3 A' 196 150 -46 1.309
ZnCH3 Zinc monomethyl 3 A1 445 700 255 0.636
ZnCH3 Zinc monomethyl 6 E 315 656 341 0.480
ClONO chlorine nitrite 5 A' 270 201 -69 1.342
CH3BO Borane, methyloxo- 7 E 897 1432 535 0.626
HSO3 HOSO2 3 A 1296 1043 -253 1.243
ZnCH2 Zinc methylene 3 A1 514 748 234 0.687
ZnCH2 Zinc methylene 4 B1 525 766 242 0.685
ONONO Nitrosyl nitrite 9 B2 380 584 204 0.651