return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 B3PW91/3-21G*
Calculated values were scaled by 0.9594.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 177 -63 1.358
C4H10O Ethoxy ethane 20 A2 137 105 -32 1.311
C4H10O Ethoxy ethane 28 B1 126 94 -32 1.339
CH3CONH2 Acetamide 20 A 259 400 141 0.648
HCOOH Formic acid 3 A' 1770 3356 1586 0.527
HCOOH Formic acid 4 A' 1387 2976 1589 0.466
HCOOH Formic acid 5 A' 1229 1703 474 0.722
HCOOH Formic acid 7 A' 625 1279 654 0.489
CH3OH Methyl alcohol 12 torsion A" 200 371 171 0.538
CH3COCH3 Acetone 12 torsion A2 77 61 -16 1.260
C2H4+ Ethylene cation 4 torsion Au 84 -511 -595 -0.165
CH2I2 Diiodomethane 3 A1 704 480 -224 1.467
CH2I2 Diiodomethane 4 A1 285 111 -174 2.579
CH2I2 Diiodomethane 7 B1 896 706 -190 1.270
CH2I2 Diiodomethane 9 B2 738 577 -161 1.280
CHONH2 formamide 12 torsion A" 289 496 208 0.581
HNCO Isocyanic acid 4 A' 777 575 -201 1.350
HNCO Isocyanic acid 5 A' 577 445 -132 1.298
CH3SCH3+ dimethyl sulfide cation 15 B1 172 129 -43 1.337
C3F8 perfluoropropane 13 A2 276 202 -74 1.365
CH3COOCH3 methyl acetate 26 torsion A" 136 73 -63 1.869
CH3COOCH3 methyl acetate 27 torsion A" 110 62 -48 1.788
CH3CH2CH2CH3 Butane 5 Ag 1442 414 -1028 3.479
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.413
CH3CH2CH2CH3 Butane 30 Bu 1461 2928 1467 0.499
CH3CH2CH2CH3 Butane 35 Bu 964 2997 2033 0.322
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 187 -2773 15.832
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.158
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 638 -808 2.266
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 692 -752 2.087
CH2BrCH2Cl 1-bromo-2-chloroethane 5 A' 1284 1001 -283 1.282
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1466 740 0.495
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1471 841 0.428
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3000 2749 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3009 2807 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 109 -2901 27.702
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 757 -2253 3.976
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 945 -314 1.333
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3058 2295 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3083 2960 0.040
C3H6O 2-Propen-1-ol 22 A 377 298 -79 1.265
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.888
CH2ClCHO chloroacetaldehyde 15 torsion A 27 61 34 0.441
CH2ClCHO chloroacetaldehyde 15 A" 59 177 118 0.334
C2H2O2 Ethanedial 7 torsion Au 127 194 67 0.653
CH3OCHO methyl formate 18 torsion A" 130 73 -57 1.778
C3F6 hexafluoropropene 21 A" 60 19 -41 3.140
C4H9N Pyrrolidine 36 A" 65 29 -36 2.241
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.306
C5H8 Cyclopentene 18 torsion A' 254 125 -129 2.030
N2H4 Hydrazine 6 A 780 601 -179 1.298
C4H6O2 2,3-Butanedione 16 torsion Au 48 35 -13 1.391
C4H6O2 2,3-Butanedione 21 torsion Bg 240 59 -181 4.064
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 992 -399 1.402
C2N2 Cyanogen 4 Πg 503 760 257 0.662
C5H12 Propane, 2,2-dimethyl- 12 T1 203 320 117 0.635
C2H3NO3 Oxamic acid 3 A' 2600 3380 780 0.769
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.295
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.424
C3H6O Oxetane 23 B2 1228 950 -278 1.293
C3O2 Carbon suboxide 7 Πu 61 147 86 0.416
Zn(CH3)2 dimethyl zinc 11 E' 134 -104 -238 -1.285
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 687 -2392 4.484
C5H8 1,4-Pentadiene 16 A 137 300 163 0.457
C5H8 1,4-Pentadiene 17 torsion A 102 79 -23 1.289
C5H8 1,4-Pentadiene 17 torsion A 102 79 -23 1.289
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.291
C2H4F2 1,2-difluoroethane 18 Bu 295 225 -70 1.312
CH3ONO Methyl nitrite 15 torsion A" 186 135 -51 1.374
C6H6 Benzvalene 10 A1 996 777 -219 1.282
H2CS- thioformaldehyde anion 4 B1 450 248 -202 1.816
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 687 215 0.687
LiOH lithium hydroxide 3 Π 257 399 142 0.643
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.275
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.330
CCl2 dichloromethylene 3 B2 758 601 -157 1.261
CFCl2 dichlorofluoromethyl radical 2 A' 747 530 -217 1.411
FCO+ Carbonyl fluoride cation 3 Π 650 499 -151 1.302
C2H Ethynyl radical 3 torsion Π 372 538 167 0.690
CH3OO methylperoxy radical 12 torsion A" 170 136 -34 1.253
CH3 Methyl radical 2 torsion A2" 606 472 -134 1.284
CH2OH Hydroxymethyl radical 9 torsion A 234 407 173 0.576
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 143 -121 1.840
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 97 -261 3.690
HCCN cyanomethylene 4 Π 383 589 206 0.650
HCCN cyanomethylene 5 Π 129 360 231 0.358
HNCS Isothiocyanic acid 5 A' 469 144 -325 3.248
CH3SO2NH2 methanesulfonamide 11 A' 689 497 -192 1.385
NF2 Difluoroamino radical 2 A1 573 457 -116 1.254
CH2Cl chloromethyl radical 4 B1 402 272 -130 1.478
TeO2 Tellurium Dioxide 1 A1 823 246 -577 3.350
C2Cl2 dichloroacetylene 4 Πg 333 493 160 0.675
HClO4 perchloric acid 12 A" 191 131 -60 1.462
BF3+ boron trifluoride cation 5 B2 1791 741 -1050 2.418
NH3 Ammonia 2 torsion A1 950 689 -261 1.378
H2O2 Hydrogen peroxide 4 torsion A 371 64 -307 5.791
O2+ diatomic oxygen cation 1 Σg 1873 1422 -451 1.317
HN3+ Hydrazoic acid cation 4 A' 850 618 -232 1.376
FOOF Perfluoroperoxide 1 A 1210 943 -267 1.283
FOOF Perfluoroperoxide 5 B 614 913 299 0.673
NF3 Nitrogen trifluoride 1 A1 1032 525 -507 1.966
NF3 Nitrogen trifluoride 2 A1 647 956 309 0.677
NF3 Nitrogen trifluoride 3 E 907 387 -520 2.342
NF3 Nitrogen trifluoride 4 E 492 889 397 0.554
BeBr2 Beryllium bromide 3 Πu 207 343 136 0.603
BeF2 Beryllium fluoride 3 Πu 343 257 -86 1.333
CaBr2 Calcium dibromide 3 Πu 72 134 62 0.537
CaF2 Calcium difluoride 2 A1 120 28 -92 4.225
ClF3 Chlorine trifluoride 6 B2 442 351 -91 1.258
O3 Ozone 2 A1 705 557 -148 1.265
OClO- Chlorine dioxide anion 2 A1 418 333 -85 1.257
NO2 Nitrogen dioxide 1 A1 1318 659 -659 2.000
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.419
N2O3 Dinitrogen trioxide 9 torsion A" 63 151 88 0.418
C3O Tricarbon monoxide 5 Π 109 193 84 0.565
AsSe Arsenic monoselenide 1 Σ 280 412 132 0.680
Li2O dilithium oxide 3 Πu 112 67 -44 1.658
C3 carbon trimer 3 Πu 63 149 86 0.424
S3 Sulfur trimer 2 A1 281 582 301 0.483
NI3 Nitrogen triiodide 3 E 354 536 182 0.660
TiO2 Titanium dioxide 1 A1 959 351 -608 2.733
ND3 Ammonia-d3 2 A1 748 527 -221 1.420
XeF4 Xenon tetrafluoride 5 B2u 216 168 -48 1.283
NH2- amino anion 1 A1 3122 2573 -549 1.213
NH2- amino anion 3 B2 3190 2613 -578 1.221
SiH2D2 silane-d2 6 B1 2183 1580 -603 1.382
SiH2D2 silane-d2 8 B2 1601 2186 585 0.732
H3O+ hydronium cation 2 A1 954 480 -475 1.990
C2H4O4 Formic acid dimer 2 Ag 2949 1978 -971 1.491
C2H4O4 Formic acid dimer 18 Bu 2939 2252 -687 1.305
C2H4O4 Formic acid dimer 24 Bu 268 441 173 0.608
NH4 Ammonium radical 2 E 1581 1244 -337 1.271
FOO Dioxygen monofluoride radical 1 A' 1487 1100 -387 1.352
ClOO chloroperoxy radical 1 A' 1443 1090 -353 1.323
B4H10 Tetraborane(10) 11 A1 785 574 -211 1.368
B4H10 Tetraborane(10) 12 A1 559 238 -321 2.349
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.676
B4H10 Tetraborane(10) 36 B2 236 372 136 0.634
AlCN Aluminum monocyanide 3 Π 132 287 155 0.460
B5H9 pentaborane9 13 B1 240 608 368 0.395
B5H9 pentaborane9 16 B2 1036 779 -257 1.330
B5H9 pentaborane9 18 B2 600 457 -143 1.311
B5H9 pentaborane9 22 E 1409 1061 -348 1.328
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.657
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.710
H2OH2O water dimer 6 A' 311 548 237 0.568
H2OH2O water dimer 7 A' 143 290 147 0.494
H2OH2O water dimer 8 A' 103 207 104 0.498
H2OH2O water dimer 10 A" 523 876 353 0.597
H2OH2O water dimer 11 A" 108 228 120 0.473
Na2 Sodium diatomic 1 Σg 158 84 -74 1.877
H2POH Phosphinous acid 9 A" 375 221 -154 1.695
Mg2 Magnesium diatomic 1 Σg 48 113 65 0.424
CHFCl Chlorofluoromethyl radical 6 A 540 369 -171 1.462
C5H6 Propellane 9 A2" 615 491 -124 1.252
ZnCH3 Zinc monomethyl 6 E 315 635 320 0.496
H2CNCN cyanamide, methylene 3 A' 2208 2962 754 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2184 563 0.742
C2H3NO Nitrosoethylene 11 A' 490 318 -172 1.541
SNO Nitrogen oxide sulfide 1 A' 1527 453 -1074 3.371
ONNO NO dimer 1 A1 1868 476 -1392 3.921
ONNO NO dimer 5 B2 1789 688 -1101 2.600
INO Nitrosyl iodide 2 A' 216 510 294 0.423
INO Nitrosyl iodide 3 A' 470 259 -211 1.814
AlNC Aluminum isocyanide 3 Π 100 164 64 0.610
ClONO chlorine nitrite 5 A' 270 215 -55 1.257
BrOO Bromine dioxide 1 A' 1487 1058 -429 1.405
HSO3 Hydroxysulfonyl radical 3 A 1296 1034 -262 1.254
ONONO Nitrosyl nitrite 9 B2 380 593 213 0.640