return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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
CH3OH Methyl alcohol 12 A" 200 397 197 0.503
HCN+ hydrogen cyanide cation 3 Π 760 -3269 -4029 -0.233
CHONH2 formamide 12 A" 289 523 235 0.552
C3H6O 2-Propen-1-ol 22 A 377 300 -78 1.260
C3H6O 2-Propen-1-ol 24 A 188 108 -81 1.749
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
C3H6O Oxetane 18 B1 90 61 -28 1.462
C3H6O Oxetane 23 B2 1228 983 -245 1.249
C3O2 Carbon suboxide 7 Πu 61 151 90 0.403
HCNO fulminic acid 5 Π 224 520 296 0.431
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
C6H6 Benzvalene 10 A1 996 770 -226 1.293
H2CS- thioformaldehyde anion 4 B1 450 309 -141 1.455
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
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
HCCN cyanomethylene 4 Π 383 611 228 0.627
HCCN cyanomethylene 5 Π 129 383 254 0.337
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
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 8 E 415 266 -149 1.558
BrF5 bromine pentafluoride 9 E 237 159 -78 1.491
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' 394 311 -83 1.269
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" 282 191 -91 1.477
O3 Ozone 2 A1 705 559 -146 1.261
HBr hydrogen bromide 1 Σ 2649 2183 -466 1.213
OClO- Chlorine dioxide anion 2 A1 418 339 -79 1.232
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
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.487
SCl2 Sulfur dichloride 3 B2 535 432 -103 1.239
C3O Tricarbon monoxide 5 Π 109 185 76 0.589
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 85 -19 1.224
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
NH Imidogen 1 Σ 3314 2820 -494 1.175
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1192 -331 1.277
SF2 sulfur difluoride 2 A1 355 276 -79 1.285
H3O+ hydronium cation 2 A1 954 553 -402 1.727
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 18 Bu 2939 1932 -1006 1.521
C2H4O4 Formic acid dimer 24 Bu 268 547 279 0.490
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
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.340
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
INO Nitrosyl iodide 2 A' 216 520 304 0.415
INO Nitrosyl iodide 3 A' 470 266 -204 1.764
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