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 CCSD/6-31G*
Calculated values were scaled by 0.9443.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 330 130 0.606
C2H4+ Ethylene cation 4 torsion Au 84 -199 -283 -0.423
C2H2 Acetylene 4 Πg 612 398 -214 1.537
CH3CCH propyne 10 E 328 253 -75 1.295
CHONH2 formamide 12 torsion A" 289 -185 -474 -1.562
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.304
CH3COOCH3 methyl acetate 27 torsion A" 110 65 -45 1.694
C13H10 Fluorene 1 A1 3076 206 -2870 14.945
C13H10 Fluorene 2 A1 3054 401 -2653 7.618
C13H10 Fluorene 3 A1 3031 613 -2419 4.948
C13H10 Fluorene 4 A1 3024 723 -2300 4.182
C13H10 Fluorene 5 A1 2910 816 -2094 3.567
C13H10 Fluorene 6 A1 1586 1010 -576 1.570
C13H10 Fluorene 7 A1 1583 1075 -508 1.472
C13H10 Fluorene 8 A1 1476 1139 -337 1.296
C13H10 Fluorene 16 A1 1093 1579 486 0.692
C13H10 Fluorene 17 A1 1027 1617 590 0.635
C13H10 Fluorene 18 A1 844 2892 2048 0.292
C13H10 Fluorene 19 A1 740 3010 2270 0.246
C13H10 Fluorene 20 A1 627 3017 2390 0.208
C13H10 Fluorene 21 A1 411 3027 2616 0.136
C13H10 Fluorene 22 A1 216 3040 2824 0.071
C13H10 Fluorene 23 A2 1134 127 -1007 8.934
C13H10 Fluorene 24 A2 977 257 -720 3.797
C13H10 Fluorene 25 A2 944 385 -559 2.450
C13H10 Fluorene 26 A2 868 487 -381 1.782
C13H10 Fluorene 27 A2 782 537 -245 1.458
C13H10 Fluorene 30 A2 430 839 409 0.513
C13H10 Fluorene 31 A2 270 852 582 0.317
C13H10 Fluorene 32 A2 129 1116 987 0.116
C10H8 naphthalene 27 B2g 770 428 -342 1.798
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 533 -162 1.305
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 530 -157 1.297
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.503
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.401
CH3CH2CH2CH3 Butane 36 Bu 271 2964 2693 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 191 -2769 15.522
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.272
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 626 -820 2.310
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 746 -698 1.937
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1453 727 0.500
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1456 826 0.433
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2969 2718 0.085
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2979 2777 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.365
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 740 -2270 4.067
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 954 -305 1.320
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3025 2262 0.252
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3049 2926 0.040
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.794
CH2ClCHO chloroacetaldehyde 15 A" 59 144 85 0.409
CHSNH2 thioformamide 12 A" 393 253 -140 1.552
C3F6 hexafluoropropene 21 A" 60 33 -27 1.837
C4H2 Diacetylene 7 Πg 482 333 -149 1.447
C4H2 Diacetylene 8 Πu 630 484 -146 1.301
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.368
CH2CCH2 allene 1 A1 3015 1052 -1963 2.866
CH2CCH2 allene 8 E 3086 1441 -1645 2.141
C3H6O Oxetane 18 B1 90 -48 -138 -1.853
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2409 4.599
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
HCCCl Chloroacetylene 5 Π 326 219 -107 1.490
P(CH3)3 trimethylphosphine 22 E 259 193 -66 1.340
C6H6 Benzvalene 10 A1 996 745 -251 1.337
C2F2 difluoroacetylene 4 Πg 270 210 -60 1.285
H2CS- thioformaldehyde anion 4 B1 450 -144 -594 -3.131
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 216 -121 1.562
CaO Calcium monoxide 1 Σ 723 555 -167 1.302
NaOH sodium hydroxide 3 torsion Π 300 134 -166 2.245
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.369
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 109 -62 1.566
CH3 Methyl radical 2 torsion A2" 606 410 -196 1.479
CH2OH Hydroxymethyl radical 8 torsion A 482 702 220 0.686
CH2OH Hydroxymethyl radical 9 torsion A 234 420 186 0.557
HCCN cyanomethylene 5 Π 129 -485 -613 -0.266
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 269 -91 1.338
CH2Cl chloromethyl radical 4 B1 402 -154 -556 -2.607
C2Cl2 dichloroacetylene 4 Πg 333 184 -149 1.807
BF3+ boron trifluoride cation 5 B2 1791 806 -985 2.223
N2 Nitrogen diatomic 1 Σg 2330 1625 -705 1.434
BeBr2 Beryllium bromide 3 Πu 207 336 129 0.616
OClO- Chlorine dioxide anion 2 A1 418 327 -91 1.277
BCl3+ Boron Trichloride cation 3 E' 1104 758 -346 1.456
N2O3 Dinitrogen trioxide 9 torsion A" 63 134 71 0.470
Li2O dilithium oxide 3 Πu 112 71 -40 1.569
SiC2 Silicon dicarbide 3 B2 196 -54 -250 -3.658
S3 Sulfur trimer 2 A1 281 566 285 0.496
SiH2D2 silane-d2 6 B1 2183 1556 -627 1.403
SiH2D2 silane-d2 8 B2 1601 2153 552 0.744
ZnH2 Zinc hydride 3 Πu 633 473 -160 1.337
ClOO chloroperoxy radical 2 A' 414 909 496 0.455
B4H10 Tetraborane(10) 11 A1 785 557 -228 1.409
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.486
B4H10 Tetraborane(10) 19 A2 662 414 -248 1.600
B4H10 Tetraborane(10) 36 B2 236 358 122 0.660
Cl3- trichloride anion 2 Σu 327 223 -104 1.465
B5H9 pentaborane9 13 B1 240 604 364 0.397
B5H9 pentaborane9 16 B2 1036 780 -256 1.328
B5H9 pentaborane9 22 E 1409 1076 -333 1.309
CaS Calcium sulfide 1 Σ 459 356 -103 1.288
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.652
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Mg2 Magnesium diatomic 1 Σg 48 297 249 0.161
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.395
H2CNCN cyanamide, methylene 3 A' 2208 2963 755 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2201 580 0.737
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.471
SNO Nitrogen oxide sulfide 1 A' 1527 490 -1037 3.115
ONNO NO dimer 3 A1 135 318 184 0.422
ONNO NO dimer 4 torsion A2 117 216 99 0.543
ONNO NO dimer 6 B2 429 675 245 0.636
ZnCN Zinc monocyanide 3 Π 212 85 -127 2.506
ONONO Nitrosyl nitrite 9 B2 380 545 165 0.697