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 CISD/3-21G*
Calculated values were scaled by 0.9344.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 350 150 0.571
C2H4+ Ethylene cation 4 torsion Au 84 -246 -330 -0.342
CH2I2 Diiodomethane 3 A1 704 475 -229 1.483
CH2I2 Diiodomethane 4 A1 285 112 -173 2.535
CHONH2 formamide 12 torsion A" 289 425 136 0.679
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.501
CH3CH2CH2CH3 Butane 7 Ag 1361 799 -562 1.703
CH3CH2CH2CH3 Butane 35 Bu 964 2960 1996 0.326
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 191 -2769 15.489
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.116
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 640 -806 2.258
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 708 -736 2.041
CH2BrCH2Cl 1-bromo-2-chloroethane 5 A' 1284 980 -304 1.310
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1488 762 0.488
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1492 862 0.422
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2989 2738 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2995 2793 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 108 -2902 27.872
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 759 -2251 3.965
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 964 -295 1.305
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3041 2278 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3062 2939 0.040
C3H6O 2-Propen-1-ol 24 A 188 92 -96 2.051
CH2ClCHO chloroacetaldehyde 15 torsion A 27 69 42 0.393
CH2ClCHO chloroacetaldehyde 15 A" 59 161 102 0.366
C2H2O2 Ethanedial 7 torsion Au 127 189 62 0.671
C3F6 hexafluoropropene 21 A" 60 7 -53 8.680
C2H2N4 sym-tetrazine 13 B2u 883 547 -336 1.613
C4H6O2 2,3-Butanedione 16 torsion Au 48 72 24 0.665
C4H6O2 2,3-Butanedione 21 torsion Bg 240 99 -141 2.413
C4H2 Diacetylene 7 Πg 482 -532 -1014 -0.906
C4H2 Diacetylene 9 Πu 231 158 -73 1.458
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 971 -420 1.433
C2H3NO3 Oxamic acid 3 A' 2600 3426 826 0.759
C2H3NO3 Oxamic acid 21 A" 162 105 -57 1.548
C3H6O Oxetane 23 B2 1228 945 -283 1.300
HCNO fulminic acid 3 Σ 1254 932 -322 1.345
HCNO fulminic acid 5 torsion Π 224 484 260 0.463
Zn(CH3)2 dimethyl zinc 11 E' 134 -83 -217 -1.615
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 700 -2379 4.398
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
H2CS- thioformaldehyde anion 4 B1 450 193 -257 2.330
LiOH lithium hydroxide 3 Π 257 441 184 0.582
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.535
CFCl2 dichlorofluoromethyl radical 2 A' 747 559 -188 1.336
FCO+ Carbonyl fluoride cation 3 Π 650 471 -179 1.380
C2H Ethynyl radical 3 torsion Π 372 604 232 0.615
CH3 Methyl radical 2 torsion A2" 606 419 -187 1.446
CH2OH Hydroxymethyl radical 9 torsion A 234 401 167 0.583
HCCN cyanomethylene 5 Π 129 -186 -315 -0.694
H2CCCCH2 Butatriene 10 B2g 544 353 -191 1.541
CH3SO2NH2 methanesulfonamide 11 A' 689 526 -163 1.309
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 -22 -424 -18.286
TeO2 Tellurium Dioxide 1 A1 823 250 -573 3.286
HClO4 perchloric acid 12 A" 191 98 -93 1.940
BF3+ boron trifluoride cation 5 B2 1791 2968 1177 0.603
H2O2 Hydrogen peroxide 4 torsion A 371 111 -260 3.353
O2+ diatomic oxygen cation 1 Σg 1873 1334 -539 1.404
HN3+ Hydrazoic acid cation 2 A' 1850 2659 809 0.696
HN3+ Hydrazoic acid cation 4 A' 850 482 -368 1.762
FOOF Perfluoroperoxide 4 torsion A 202 134 -68 1.509
FOOF Perfluoroperoxide 5 B 614 969 355 0.633
NF3 Nitrogen trifluoride 1 A1 1032 540 -492 1.911
NF3 Nitrogen trifluoride 2 A1 647 939 292 0.689
NF3 Nitrogen trifluoride 3 E 907 405 -502 2.240
NF3 Nitrogen trifluoride 4 E 492 939 447 0.524
BeBr2 Beryllium bromide 3 Πu 207 326 119 0.635
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
FNO Nitrosyl fluoride 1 A' 1844 1432 -412 1.287
CaBr2 Calcium dibromide 3 Πu 72 117 45 0.615
HOCl+ hypochlorous acid cation 3 A' 830 1211 381 0.685
N2O Nitrous oxide 2 Σ 1285 977 -308 1.316
O3 Ozone 3 B2 1042 1484 442 0.702
OClO- Chlorine dioxide anion 1 A1 790 515 -275 1.533
OClO- Chlorine dioxide anion 2 A1 418 313 -105 1.333
NO2+ Nitrogen dioxide cation 3 Πu 639 482 -157 1.326
AsSe Arsenic monoselenide 1 Σ 280 419 139 0.668
SiC2 Silicon dicarbide 3 B2 196 78 -118 2.518
C3 carbon trimer 3 Πu 63 -90 -154 -0.701
TiO Titanium monoxide 1 Σ 1000 1425 425 0.702
C4 Carbon tetramer 4 Πg 323 -152 -475 -2.129
C4 Carbon tetramer 5 Πu 160 114 -46 1.408
S3 Sulfur trimer 2 A1 281 602 321 0.467
NI3 Nitrogen triiodide 3 E 354 625 271 0.566
TiO2 Titanium dioxide 1 A1 959 334 -625 2.874
SiHF3 trifluorosilane 6 E 306 873 567 0.351
NH2- amino anion 1 A1 3122 2458 -664 1.270
NH2- amino anion 3 B2 3190 2486 -705 1.284
SiH2D2 silane-d2 6 B1 2183 1568 -615 1.392
SiH2D2 silane-d2 8 B2 1601 2169 568 0.738
H3O+ hydronium cation 2 A1 954 299 -655 3.191
ZnH2 Zinc hydride 2 Σu 1889 1450 -440 1.303
ZnH2 Zinc hydride 3 Πu 633 46 -587 13.858
B4H10 Tetraborane(10) 11 A1 785 537 -248 1.461
B4H10 Tetraborane(10) 12 A1 559 247 -312 2.266
B4H10 Tetraborane(10) 19 A2 662 415 -247 1.596
Cl3- trichloride anion 2 Σu 327 232 -95 1.412
AlCN Aluminum monocyanide 3 Π 132 269 137 0.490
B5H9 pentaborane9 13 B1 240 614 374 0.391
B5H9 pentaborane9 16 B2 1036 772 -264 1.342
B5H9 pentaborane9 18 B2 600 434 -166 1.383
B5H9 pentaborane9 22 E 1409 1087 -322 1.297
CaS Calcium sulfide 1 Σ 459 341 -117 1.344
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.646
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.627
H2OH2O water dimer 6 A' 311 481 170 0.646
H2OH2O water dimer 7 A' 143 251 108 0.570
H2OH2O water dimer 8 A' 103 201 98 0.513
H2OH2O water dimer 10 A" 523 774 251 0.676
H2OH2O water dimer 11 A" 108 206 98 0.523
H2OH2O water dimer 12 A" 88 132 44 0.668
Na2 Sodium diatomic 1 Σg 158 117 -40 1.343
H2POH Phosphinous acid 9 A" 375 220 -155 1.706
Mg2 Magnesium diatomic 1 Σg 48 26 -22 1.843
CHFCl Chlorofluoromethyl radical 6 A 540 367 -173 1.472
C5H6 Propellane 9 A2" 615 463 -152 1.329
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
NH2NN+ hydrazoic acid, protonated 6 A' 489 269 -220 1.819
H2CNCN cyanamide, methylene 3 A' 2208 2951 743 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2206 585 0.735
H2COO Dioxymethyl radical 6 A' 908 608 -300 1.494
SNO Nitrogen oxide sulfide 1 A' 1527 459 -1068 3.327
ONNO NO dimer 1 A1 1868 478 -1390 3.909
ONNO NO dimer 5 B2 1789 722 -1068 2.479
INO Nitrosyl iodide 2 A' 216 502 286 0.430
INO Nitrosyl iodide 3 A' 470 245 -225 1.918
AlNC Aluminum isocyanide 3 Π 100 149 49 0.670
ClONO chlorine nitrite 4 A' 406 603 197 0.674
BrOO Bromine dioxide 1 A' 1487 3250 1763 0.458
ONONO Nitrosyl nitrite 9 B2 380 618 238 0.615
NSO sulfinyl amidogen 2 A' 1010 657 -353 1.538