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(T)/cc-pVDZ
Calculated values were scaled by 0.9788.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 340 140 0.587
C2H6O2S Dimethyl sulfone 20 B1 262 197 -65 1.332
C2H4+ Ethylene cation 4 torsion Au 84 -255 -339 -0.330
CHONH2 formamide 12 torsion A" 289 -282 -571 -1.022
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.304
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 99 -23 1.227
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.477
CH3CH2CH2CH3 Butane 8 Ag 1151 834 -317 1.380
CH3CH2CH2CH3 Butane 36 Bu 271 3056 2785 0.089
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.402
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 245 -2715 12.062
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 642 -804 2.251
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 744 -700 1.940
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1443 717 0.503
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1452 822 0.434
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3043 2792 0.082
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3052 2850 0.066
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 113 -2897 26.640
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 745 -2265 4.038
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 955 -304 1.319
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3105 2342 0.246
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3128 3005 0.039
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.694
CH2ClCHO chloroacetaldehyde 15 A" 59 160 101 0.369
CHSNH2 thioformamide 12 A" 393 110 -283 3.563
C3F6 hexafluoropropene 21 A" 60 35 -25 1.726
CH2NN diazomethane 6 B1 406 264 -142 1.536
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1035 -356 1.343
F2CCCF2 tetrafluoroallene 5 B2 2052 713 -1339 2.878
F2CCCF2 tetrafluoroallene 6 B2 1030 568 -462 1.815
F2CCCF2 tetrafluoroallene 7 B2 581 382 -199 1.521
CH2CCH2 allene 1 A1 3015 1053 -1962 2.862
CH2CCH2 allene 8 E 3086 1446 -1640 2.134
C3H6O Oxetane 18 B1 90 -34 -123 -2.671
HCNO fulminic acid 5 torsion Π 224 -340 -564 -0.658
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 666 -2413 4.626
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.315
C6H6 Benzvalene 10 A1 996 741 -255 1.343
H2CS- thioformaldehyde anion 4 B1 450 -219 -669 -2.058
CaO Calcium monoxide 1 Σ 723 493 -230 1.467
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.299
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.364
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.402
C2H Ethynyl radical 3 torsion Π 372 190 -182 1.955
CH3 Methyl radical 2 torsion A2" 606 394 -212 1.539
CH2OH Hydroxymethyl radical 8 torsion A 482 692 210 0.697
CH2OH Hydroxymethyl radical 9 torsion A 234 447 213 0.523
HCCN cyanomethylene 5 Π 129 -439 -568 -0.294
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
CH2Cl chloromethyl radical 4 B1 402 -240 -642 -1.674
HClO4 perchloric acid 12 A" 191 143 -48 1.340
BF3+ boron trifluoride cation 5 B2 1791 550 -1241 3.258
FOOF Perfluoroperoxide 4 torsion A 202 161 -41 1.251
NF3 Nitrogen trifluoride 1 A1 1032 621 -411 1.661
NF3 Nitrogen trifluoride 2 A1 647 995 348 0.650
NF3 Nitrogen trifluoride 3 E 907 475 -432 1.910
NF3 Nitrogen trifluoride 4 E 492 879 387 0.560
CaBr2 Calcium dibromide 3 Πu 72 38 -34 1.909
OClO- Chlorine dioxide anion 2 A1 418 300 -118 1.391
BCl3+ Boron Trichloride cation 3 E' 1104 669 -435 1.649
Li2O dilithium oxide 3 Πu 112 91 -21 1.229
SiC2 Silicon dicarbide 3 B2 196 -148 -344 -1.330
C3 carbon trimer 3 Πu 63 102 39 0.621
S3 Sulfur trimer 2 A1 281 543 262 0.517
SiH3Cl chlorosilane 5 E 954 2227 1273 0.428
KrF2 Krypton difluoride 1 Σg 449 167 -282 2.689
KrF2 Krypton difluoride 3 Πu 235 184 -52 1.281
SiH2D2 silane-d2 6 B1 2183 1594 -589 1.370
SiH2D2 silane-d2 8 B2 1601 2205 604 0.726
HOClO Chlorous acid 4 A 592 421 -171 1.406
B4H10 Tetraborane(10) 10 A1 827 660 -167 1.253
B4H10 Tetraborane(10) 11 A1 785 550 -235 1.428
B4H10 Tetraborane(10) 12 A1 559 218 -341 2.565
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.654
B4H10 Tetraborane(10) 36 B2 236 342 106 0.691
BH3PH3 borane phosphine 12 E 447 363 -84 1.230
B5H9 pentaborane9 13 B1 240 591 351 0.406
B5H9 pentaborane9 16 B2 1036 775 -261 1.336
B5H9 pentaborane9 18 B2 600 460 -140 1.306
B5H9 pentaborane9 22 E 1409 1054 -355 1.337
OPCl Phosphorus oxychloride 2 A' 308 479 171 0.643
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.690
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 173 65 0.624
H2POH Phosphinous acid 9 A" 375 237 -138 1.585
Mg2 Magnesium diatomic 1 Σg 48 17 -31 2.865
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
H2CNCN cyanamide, methylene 3 A' 2208 3030 822 0.729
H2CNCN cyanamide, methylene 4 A' 1621 2187 566 0.741
SNO Nitrogen oxide sulfide 1 A' 1527 498 -1029 3.067
ONNO NO dimer 4 torsion A2 117 169 52 0.691