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 B97D3/3-21G*
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 3 T2 776 638 -138 1.217
CH3OH Methyl alcohol 12 torsion A" 200 387 187 0.516
CHCl3 Chloroform 5 E 774 1238 464 0.625
C2H6O2S Dimethyl sulfone 13 A2 326 266 -60 1.224
CH2Cl2 Methylene chloride 9 B2 758 622 -136 1.219
CH2I2 Diiodomethane 3 A1 704 469 -235 1.501
CH2I2 Diiodomethane 4 A1 285 111 -174 2.560
CH2I2 Diiodomethane 7 B1 896 717 -179 1.250
CH2I2 Diiodomethane 9 B2 738 537 -201 1.375
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.317
CHBrCl2 Methane, bromodichloro- 8 A" 754 621 -133 1.215
CH3NO2 Methane, nitro- 5 A' 1380 1146 -234 1.205
CF2Cl2 difluorodichloromethane 6 B1 902 737 -165 1.224
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.240
CH3CH2CH2CH3 Butane 5 Ag 1442 427 -1015 3.376
CH3CH2CH2CH3 Butane 7 Ag 1361 826 -535 1.647
CH3CH2CH2CH3 Butane 30 Bu 1461 2992 1531 0.488
CH3CH2CH2CH3 Butane 35 Bu 964 3063 2099 0.315
C2H2O2 Ethanedial 7 torsion Au 127 193 66 0.657
C3F6 hexafluoropropene 21 A" 60 7 -53 9.156
C2H2N2O Furazan 15 B2 888 652 -236 1.361
N2H4 Hydrazine 6 A 780 619 -161 1.259
CBr2ClF dibromochlorofluoromethane 2 A' 806 664 -142 1.215
CBrCl2F bromodichlorofluoromethane 7 A" 838 665 -173 1.259
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 995 -396 1.397
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1273 383 0.699
F2CCCF2 tetrafluoroallene 4 B1 165 137 -28 1.201
C3O2 Carbon suboxide 6 Πu 550 787 237 0.699
C3O2 Carbon suboxide 7 Πu 61 152 91 0.402
HCNO fulminic acid 5 torsion Π 224 509 285 0.441
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 681 -2398 4.524
CHFClBr fluorochlorobromomethane 5 A 788 639 -149 1.234
CBr3Cl tribromochloromethane 1 A1 747 616 -131 1.212
CBr2Cl2 dibromodichloromethane 8 B2 768 621 -147 1.236
CCl3I trichloroiodomethane 4 E 755 620 -135 1.219
C2H4F2 1,2-difluoroethane 18 Bu 295 230 -65 1.281
C6H6 Benzvalene 10 A1 996 782 -214 1.273
H2CS- thioformaldehyde anion 4 B1 450 141 -309 3.191
LiOH lithium hydroxide 3 Π 257 382 125 0.672
CHFClI fluorochloroiodomethane 5 A 764 633 -131 1.207
CFCl chlorofluoromethylene 2 A' 753 619 -134 1.217
CFCl chlorofluoromethylene 3 A' 447 353 -94 1.267
CFCl2 dichlorofluoromethyl radical 2 A' 747 513 -234 1.457
CFCl2 dichlorofluoromethyl radical 5 A" 919 751 -168 1.224
CH3 Methyl radical 2 torsion A2" 606 485 -122 1.251
ClNO Nitrosyl chloride 1 A' 1800 1497 -302 1.202
CH3SO2NH2 methanesulfonamide 11 A' 689 486 -203 1.419
CH3SO2NH2 methanesulfonamide 13 A' 493 379 -114 1.302
CH2Cl chloromethyl radical 4 B1 402 213 -189 1.886
NH3 Ammonia 2 torsion A1 950 782 -168 1.215
HNO3 Nitric acid 4 A' 1325 1102 -223 1.203
HNO3 Nitric acid 7 A' 579 470 -109 1.232
H2O2 Hydrogen peroxide 4 torsion A 371 78 -293 4.737
HN3+ Hydrazoic acid cation 4 A' 850 653 -197 1.301
NF3 Nitrogen trifluoride 2 A1 647 501 -146 1.291
NF3 Nitrogen trifluoride 4 E 492 369 -123 1.335
BeBr2 Beryllium bromide 3 Πu 207 361 154 0.573
FNO Nitrosyl fluoride 1 A' 1844 1473 -371 1.252
CaBr2 Calcium dibromide 3 Πu 72 139 67 0.519
NCl3 nitrogen trichloride 3 E 642 476 -166 1.348
NCl3 nitrogen trichloride 4 E 257 213 -44 1.206
O3 Ozone 2 A1 705 545 -160 1.293
OClO- Chlorine dioxide anion 1 A1 790 619 -171 1.277
OClO- Chlorine dioxide anion 2 A1 418 320 -98 1.305
OClO Chlorine dioxide 1 A1 946 765 -181 1.237
OClO Chlorine dioxide 3 B2 1110 921 -189 1.206
NO Nitric oxide 1 Σ 1876 1542 -334 1.217
NO2 Nitrogen dioxide 1 A1 1318 1064 -254 1.239
NO2 Nitrogen dioxide 3 B2 1618 1263 -355 1.281
BCl3+ Boron Trichloride cation 3 E' 1104 808 -296 1.367
NHF2 difluoramine 4 A' 500 393 -107 1.272
N2O4 Dinitrogen tetroxide 5 B1u 1261 1035 -226 1.218
N2O4 Dinitrogen tetroxide 8 B2u 1757 1442 -314 1.218
N2O4 Dinitrogen tetroxide 9 B2u 265 161 -104 1.642
N2O4 Dinitrogen tetroxide 10 B3g 1718 1430 -288 1.202
C3O Tricarbon monoxide 5 Π 109 190 81 0.572
Li2O dilithium oxide 3 Πu 112 62 -50 1.804
C3 carbon trimer 3 Πu 63 100 36 0.637
C4 Carbon tetramer 4 Πg 323 162 -161 1.988
C4 Carbon tetramer 5 Πu 160 107 -53 1.490
S3 Sulfur trimer 2 A1 281 568 287 0.495
XeF4 Xenon tetrafluoride 5 B2u 216 158 -58 1.368
SiH2D2 silane-d2 6 B1 2183 1615 -568 1.352
SiH2D2 silane-d2 8 B2 1601 2234 633 0.717
SiH2D2 silane-d2 9 B2 862 717 -145 1.203
H3O+ hydronium cation 2 A1 954 442 -513 2.160
C2H4O4 Formic acid dimer 2 Ag 2949 1918 -1031 1.538
C2H4O4 Formic acid dimer 18 Bu 2939 2200 -739 1.336
C2H4O4 Formic acid dimer 24 Bu 268 462 194 0.580
NH4 Ammonium radical 2 E 1581 1224 -357 1.291
AlCN Aluminum monocyanide 3 Π 132 285 153 0.463
B5H9 pentaborane9 13 B1 240 617 377 0.389
B5H9 pentaborane9 16 B2 1036 793 -243 1.306
B5H9 pentaborane9 18 B2 600 471 -129 1.273
B5H9 pentaborane9 22 E 1409 1086 -323 1.297
CaS Calcium sulfide 1 Σ 459 367 -92 1.252
OPCl Phosphorus oxychloride 2 A' 308 448 140 0.687
OPCl Phosphorus oxychloride 3 A' 492 281 -211 1.752
S2N2 Disulfur dinitride 3 B1u 656 543 -113 1.208
S2N2 Disulfur dinitride 4 B2u 790 606 -183 1.302
S2N2 Disulfur dinitride 6 B3u 474 395 -79 1.201
Na2 Sodium diatomic 1 Σg 158 109 -48 1.443
CHFCl Chlorofluoromethyl radical 6 A 540 371 -169 1.456
C5H6 Propellane 9 A2" 615 487 -128 1.263
H2CNCN cyanamide, methylene 3 A' 2208 3017 809 0.732
H2CNCN cyanamide, methylene 4 A' 1621 2174 553 0.746
C2H3NO Nitrosoethylene 11 A' 490 324 -166 1.513
SNO Nitrogen oxide sulfide 3 A' 792 467 -326 1.698
ONNO NO dimer 1 A1 1868 1516 -353 1.233
ONNO NO dimer 2 A1 239 472 233 0.507
ONNO NO dimer 3 A1 135 273 139 0.492
ONNO NO dimer 4 torsion A2 117 222 105 0.528
ONNO NO dimer 5 B2 1789 1387 -402 1.290
ONNO NO dimer 6 B2 429 653 223 0.658
INO Nitrosyl iodide 1 A' 1785 1431 -354 1.247
INO Nitrosyl iodide 2 A' 216 502 286 0.430
INO Nitrosyl iodide 3 A' 470 249 -221 1.890
SSCl2 Thiothionyl chloride 2 A' 403 333 -70 1.210
SSCl2 Thiothionyl chloride 5 A" 377 296 -81 1.273
AlNC Aluminum isocyanide 3 Π 100 156 56 0.641
BrOO Bromine dioxide 1 A' 1487 1147 -340 1.297