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 BLYP/3-21G*
Calculated values were scaled by 0.9935.

Species Name mode Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 3 T2 776 627 -149 1.238
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
CH3CONH2 Acetamide 20 A 259 399 140 0.649
CH3COOH Acetic acid 11 A' 657 534 -123 1.231
CH3COOH Acetic acid 18 A" 93 74 -19 1.261
CH3OH Methyl alcohol 12 A" 200 394 194 0.507
CHCl3 Chloroform 5 E 774 617 -157 1.255
C2H6O2S Dimethyl sulfone 13 A2 326 255 -71 1.281
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.245
CH3CCl3 Ethane, 1,1,1-trichloro- 10 E 724 592 -132 1.223
C2H4+ Ethylene cation 4 Au 84 -607 -691 -0.139
CH2ClBr Methane, bromochloro- 4 A' 744 614 -130 1.212
CH2Cl2 Methylene chloride 9 B2 758 609 -149 1.244
CHONH2 formamide 12 A" 289 449 160 0.643
HNCO Isocyanic acid 4 A' 777 623 -153 1.246
CH3COCl Acetyl Chloride 9 A' 445 364 -81 1.224
CCl2O Phosgene 5 B2 849 659 -190 1.288
CHF2Cl difluorochloromethane 4 A' 812 672 -140 1.209
CHF2Cl difluorochloromethane 6 A' 413 336 -77 1.229
CBr2F2 Methane, dibromodifluoro- 3 A1 140 304 164 0.461
CBrCl3 Methane, bromotrichloro- 4 E 775 617 -158 1.256
CFCl3 Trichloromonofluoromethane 4 E 847 665 -182 1.274
CF2Cl2 difluorodichloromethane 6 B1 902 715 -187 1.262
CF3Cl Methane, chlorotrifluoro- 3 A1 476 387 -89 1.229
C3F8 perfluoropropane 13 A2 276 202 -74 1.369
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 515 -117 1.227
CH3COOCH3 methyl acetate 26 A" 136 87 -49 1.555
CH3COOCH3 methyl acetate 27 A" 110 33 -77 3.299
CF2CCl2 difluorodichloroethylene 7 B1 1327 594 -733 2.233
CF2CCl2 difluorodichloroethylene 8 B1 989 310 -679 3.188
CF2CCl2 difluorodichloroethylene 11 B2 564 438 -126 1.288
CF2CCl2 difluorodichloroethylene 12 B2 323 176 -147 1.836
C3H6O 2-Propen-1-ol 22 A 377 301 -76 1.254
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.824
C2H2O2 Ethanedial 7 Au 127 195 68 0.651
CH3OCHO methyl formate 18 A" 130 90 -40 1.445
CH3CH2CHO Propanal 24 A" 135 106 -29 1.276
C4H9N Pyrrolidine 36 A" 65 49 -16 1.323
CO2 Carbon dioxide 3 Πu 667 551 -116 1.210
C5H8 Cyclopentene 18 A' 254 112 -142 2.260
C4H8 cyclobutane 6 A1 199 151 -48 1.321
CH2N4 1H-Tetrazole 10 A' 969 750 -219 1.292
CH2N4 1H-Tetrazole 11 A' 925 677 -248 1.365
C2H4O3 trioxolane124 19 B 926 756 -170 1.225
C2H4O3 trioxolane124 21 B 193 148 -45 1.307
C2H2N4 sym-tetrazine 5 Au 335 266 -69 1.260
C2H2N4 sym-tetrazine 13 B2u 883 636 -247 1.388
C2H2N4 sym-tetrazine 18 B3u 254 114 -140 2.230
N2H4 Hydrazine 6 A 780 615 -165 1.268
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 344 -865 3.516
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 374 -159 1.427
C6F6 hexafluorobenzene 8 B2g 243 184 -59 1.323
C6F6 hexafluorobenzene 20 E2u 175 133 -42 1.315
C4H6O2 2,3-Butanedione 16 Au 48 -42 -90 -1.147
C4H6O2 2,3-Butanedione 21 Bg 240 -22 -262 -10.867
C2N2 Cyanogen 4 Πg 503 778 275 0.647
Cl2CS Thiophosgene 5 B2 816 620 -196 1.315
C5H12 Propane, 2,2-dimethyl- 12 T1 203 322 119 0.631
C2H3NO3 Oxamic acid 3 A' 2600 3273 673 0.794
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 16 A" 984 812 -172 1.212
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.237
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.415
C3H6O Oxetane 7 A1 1018 809 -209 1.259
C3H6O Oxetane 23 B2 1228 918 -310 1.337
C3O2 Carbon suboxide 7 Πu 61 153 92 0.398
HCNO fulminic acid 5 Π 224 497 273 0.451
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.246
CH2FCl fluorochloromethane 5 A' 760 613 -147 1.239
CHFClBr fluorochlorobromomethane 5 A 788 619 -168 1.272
CH3NO3 Methyl nitrate 11 A' 578 469 -109 1.232
CH3NO3 Methyl nitrate 16 A" 758 608 -150 1.248
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.217
CH3ONO Methyl nitrite 15 A" 186 108 -78 1.717
CH3NO nitrosomethane 7 A' 842 661 -181 1.273
CDCl3 trichloromethane-d 5 E 749 607 -142 1.233
C4H4 cyclobutadiene 14 B2u 719 584 -135 1.231
LiOH lithium hydroxide 3 Π 257 394 137 0.651
NaOH sodium hydroxide 3 Π 300 105 -195 2.857
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.310
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
CCl2 dichloromethylene 3 B2 758 540 -218 1.405
FCO+ Carbonyl fluoride cation 3 Π 650 487 -163 1.334
CH3OO methylperoxy radical 12 A" 170 127 -43 1.338
CH3 Methyl radical 2 A2" 606 482 -124 1.257
CH2OH Hydroxymethyl radical 9 A 234 439 205 0.533
ClCO carbonyl monochloride 3 A' 335 235 -100 1.425
ClNO Nitrosyl chloride 1 A' 1800 1465 -334 1.228
CH3CO Acetyl radical 4 A' 1420 3022 1602 0.470
OH- hydroxide anion 1 Σ 3738 2536 -1203 1.474
OH Hydroxyl radical 1 Σ 3738 3072 -666 1.217
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
NF2 Difluoroamino radical 2 A1 573 428 -145 1.339
CCl carbon monochloride 1 Σ 877 708 -169 1.239
SO3 Sulfur trioxide 2 A2" 498 410 -88 1.216
HClO4 perchloric acid 6 A' 569 463 -106 1.228
HClO4 perchloric acid 7 A' 548 428 -120 1.279
HClO4 perchloric acid 8 A' 405 313 -92 1.296
HClO4 perchloric acid 10 A" 576 466 -110 1.237
HClO4 perchloric acid 11 A" 408 322 -86 1.267
HClO4 perchloric acid 12 A" 191 -12 -203 -16.015
ClFO3 Perchloryl fluoride 3 A1 549 436 -113 1.259
ClFO3 Perchloryl fluoride 5 E 589 472 -117 1.248
ClFO3 Perchloryl fluoride 6 E 405 312 -93 1.297
HF Hydrogen fluoride 1 Σ 4138 3431 -707 1.206
H2SO4 Sulfuric acid 7 A 379 309 -69 1.225
H2SO4 Sulfuric acid 8 A 224 104 -120 2.162
H2SO4 Sulfuric acid 15 B 288 199 -88 1.444
HNO3 Nitric acid 4 A' 1325 1073 -252 1.235
HNO3 Nitric acid 7 A' 579 448 -131 1.291
HNO3 Nitric acid 8 A" 762 617 -145 1.234
SOCl2 thionyl chloride 2 A' 492 403 -89 1.222
SOCl2 thionyl chloride 3 A' 344 272 -72 1.264
SOCl2 thionyl chloride 4 A' 194 145 -49 1.342
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 225 -59 1.264
H2O2 Hydrogen peroxide 4 A 371 46 -325 8.121
H2O Water 1 A1 3657 3218 -439 1.136
CuCl Copper monochloride 1 Σ 418 329 -88 1.268
O2 Oxygen diatomic 1 Σg 1580 1291 -289 1.224
O2+ diatomic oxygen cation 1 Σg 1906 1324 -582 1.440
Cl2 Chlorine diatomic 1 Σg 560 446 -113 1.254
HNO2 Nitrous acid 2 A' 1700 1396 -304 1.217
F2O Difluorine monoxide 2 A1 461 357 -104 1.290
F2SO Thionyl Fluoride 4 A' 378 295 -83 1.281
FOOF Perfluoroperoxide 1 A 1210 911 -299 1.328
NF3 Nitrogen trifluoride 2 A1 647 486 -161 1.331
NF3 Nitrogen trifluoride 4 E 492 355 -137 1.385
SF4 Sulfur tetrafluoride 3 A1 532 436 -96 1.220
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.261
SF4 Sulfur tetrafluoride 7 B1 353 285 -68 1.240
AsF5 Arsenic pentafluoride 7 E' 123 94 -29 1.311
BeF2 Beryllium fluoride 3 Πu 343 261 -82 1.312
BrF3 Bromine trifluoride 3 A1 242 186 -56 1.301
BrF3 Bromine trifluoride 6 B2 350 275 -75 1.273
HSO3F Fluorosulfonic acid 8 A 551 456 -95 1.208
HSO3F Fluorosulfonic acid 11 A 390 316 -74 1.235
HSO3F Fluorosulfonic acid 12 A 266 200 -66 1.331
FNO Nitrosyl fluoride 1 A' 1844 1429 -415 1.290
FNO3 Fluorine nitrate 1 A' 1759 1424 -335 1.235
BrF5 bromine pentafluoride 3 A1 369 284 -85 1.297
BrF5 bromine pentafluoride 6 B2 281 171 -110 1.646
BrF5 bromine pentafluoride 8 E 415 321 -94 1.293
ClF3 Chlorine trifluoride 1 A1 752 578 -174 1.301
ClF3 Chlorine trifluoride 3 A1 328 182 -146 1.803
ClF3 Chlorine trifluoride 6 B2 442 273 -169 1.619
HOCl hypochlorous acid 1 A' 3609 3180 -429 1.135
Cl2O Dichlorine monoxide 3 B2 686 519 -167 1.321
SO2Cl2 Sulfuryl chloride 3 A1 408 306 -102 1.335
SO2Cl2 Sulfuryl chloride 4 A1 218 175 -43 1.246
SO2Cl2 Sulfuryl chloride 5 A2 282 224 -58 1.256
SO2Cl2 Sulfuryl chloride 6 B1 586 470 -116 1.246
SO2Cl2 Sulfuryl chloride 7 B1 388 288 -100 1.347
BrOCl BrOCl 1 A' 676 549 -126 1.230
S2Cl2 Disulfur dichloride 2 A 466 345 -121 1.352
S2Cl2 Disulfur dichloride 5 B 461 331 -130 1.392
NCl3 nitrogen trichloride 2 A1 349 284 -65 1.229
NCl3 nitrogen trichloride 3 E 642 473 -169 1.357
NCl3 nitrogen trichloride 4 E 257 204 -53 1.260
O3 Ozone 2 A1 705 526 -179 1.340
OClO Chlorine dioxide 1 A1 946 715 -230 1.322
OClO Chlorine dioxide 2 A1 448 364 -83 1.229
OClO Chlorine dioxide 3 B2 1110 866 -244 1.282
NO Nitric oxide 1 Σ 1904 1507 -397 1.264
NO2 Nitrogen dioxide 1 A1 1318 1039 -279 1.269
NO2 Nitrogen dioxide 3 B2 1618 1223 -395 1.322
S8 Octasulfur 3 B1 411 220 -191 1.867
S8 Octasulfur 7 E2 475 386 -89 1.231
S8 Octasulfur 10 E3 437 290 -147 1.508
N2O3 Dinitrogen trioxide 1 A' 1832 1467 -365 1.249
N2O3 Dinitrogen trioxide 2 A' 1652 1322 -330 1.250
N2O3 Dinitrogen trioxide 3 A' 1305 1076 -229 1.213
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.443
SCl2 Sulfur dichloride 3 B2 535 410 -125 1.306
SF5 Sulfur pentafluoride 3 A1 554 428 -126 1.294
SF5 Sulfur pentafluoride 8 E 525 419 -106 1.253
SF5 Sulfur pentafluoride 9 E 387 283 -104 1.369
NaK Sodium Potassium 1 Σ 124 89 -35 1.397
Li2O dilithium oxide 3 Πu 112 54 -57 2.056
CaOH Calcium monohydroxide 2 Σ 353 626 273 0.563
CaOH Calcium monohydroxide 3 Π 609 419 -191 1.455
S3- Sulfur trimer anion 3 B2 594 483 -111 1.231
BrNO Nitrosyl bromide 1 A' 1832 1416 -416 1.294
ClNO2 Nitryl chloride 5 B2 1684 1392 -292 1.210
ClNO2 Nitryl chloride 6 B2 408 329 -79 1.239
CuH Copper monohydride 1 Σ 1941 1310 -631 1.482
ND3 Ammonia-d3 2 A1 748 611 -137 1.224
DO Hydroxyl-d 1 Σ 2720 2236 -484 1.216
NH2- amino anion 1 A1 3122 2472 -650 1.263
NH2- amino anion 3 B2 3190 2498 -692 1.277
NH Imidogen 1 Σ 3283 2754 -529 1.192
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.235
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1118 -405 1.362
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 340 -83 1.244
SF5Cl sulfur chloropentafluoride 4 A1 402 307 -95 1.310
SF5Cl sulfur chloropentafluoride 5 B1 625 428 -197 1.460
SF5Cl sulfur chloropentafluoride 7 B2 505 276 -229 1.832
SF5Cl sulfur chloropentafluoride 11 E 397 213 -184 1.864
HOClO Chlorous acid 3 A 978 802 -177 1.220
H3O+ hydronium cation 2 A1 954 408 -546 2.339
HNO Nitrosyl hydride 3 A' 1501 1236 -265 1.214
DF Hydrofluoric acid-d 1 Σ 2998 2486 -512 1.206
C2H4O4 Formic acid dimer 2 Ag 2949 1939 -1010 1.521
C2H4O4 Formic acid dimer 13 Au 1050 94 -956 11.126
C2H4O4 Formic acid dimer 18 Bu 2939 2216 -722 1.326
C2H4O4 Formic acid dimer 24 Bu 268 431 163 0.622
ClONO2 Chlorine nitrate 1 A' 1737 1397 -340 1.243
ClONO2 Chlorine nitrate 2 A' 1293 1059 -234 1.220
ClONO2 Chlorine nitrate 7 A' 273 195 -78 1.398
ClONO2 Chlorine nitrate 8 A" 711 561 -150 1.268
FO2 Dioxygen monofluoride 1 A' 1487 1140 -347 1.305
N2H2 trans-diazine 3 Ag 1529 1262 -267 1.211
ClOO chloroperoxy radical 1 A' 1443 1156 -287 1.248
H2OH2O water dimer 3 A' 3601 3051 -550 1.180
H2OH2O water dimer 6 A' 311 557 246 0.559
H2OH2O water dimer 7 A' 143 297 154 0.481
H2OH2O water dimer 8 A' 103 194 91 0.531
H2OH2O water dimer 10 A" 523 868 345 0.603
H2OH2O water dimer 11 A" 108 225 117 0.481
H2OH2O water dimer 12 A" 88 -93 -181 -0.946
Na2 Sodium diatomic 1 Σg 159 284 125 0.560
H2POH Phosphinous acid 9 A" 375 175 -200 2.139
Mg2 Magnesium diatomic 1 Σg 51 99 48 0.516
ClOF3 Chlorine trifluoride oxide 1 A' 1222 1004 -218 1.217
ClOF3 Chlorine trifluoride oxide 4 A' 482 357 -125 1.350
ClOF3 Chlorine trifluoride oxide 5 A' 319 213 -106 1.500
ClOF3 Chlorine trifluoride oxide 6 A' 224 157 -67 1.429
ClOF3 Chlorine trifluoride oxide 8 A" 499 382 -117 1.307
ClOF3 Chlorine trifluoride oxide 9 A" 412 278 -134 1.482
NH2NO Nitrosamide 6 A 1059 849 -210 1.247
ClS2 Sulfur chloride 2 A' 450 329 -121 1.367
BrONO2 Bromine nitrate 1 A' 1714 1382 -332 1.240
BrONO2 Bromine nitrate 2 A' 1288 1054 -234 1.222
BrONO2 Bromine nitrate 8 A" 728 560 -168 1.299
ZnCH3 Zinc monomethyl 3 A1 445 658 213 0.677
ZnCH3 Zinc monomethyl 6 E 315 649 334 0.485
ClONO chlorine nitrite 1 A' 1715 1364 -351 1.257
ClONO chlorine nitrite 5 A' 270 180 -90 1.499
CH3BO Borane, methyloxo- 7 E 897 1482 585 0.605
BrONO Bromine nitrite 1 A' 1723 1392 -332 1.238
HSO3 HOSO2 3 A 1296 1019 -277 1.272
HSO3 HOSO2 5 A 759 608 -152 1.250
HSO3 HOSO2 6 A 538 445 -93 1.209
ZnCH2 Zinc methylene 4 B1 525 759 234 0.691
ONONO Nitrosyl nitrite 1 A1 1740 1420 -320 1.225
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.304
ONONO Nitrosyl nitrite 7 B2 1697 1360 -337 1.248
ONONO Nitrosyl nitrite 9 B2 380 544 164 0.698