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/cc-pVTZ
Calculated values were scaled by 0.9412.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 291 91 0.687
CHONH2 formamide 12 torsion A" 289 -105 -394 -2.749
CH3SCH3+ dimethyl sulfide cation 15 B1 172 133 -39 1.296
CH3CH2CH2CH3 Butane 5 Ag 1442 402 -1040 3.583
CH3CH2CH2CH3 Butane 8 Ag 1151 807 -344 1.426
CH3CH2CH2CH3 Butane 36 Bu 271 2940 2669 0.092
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 186 -2774 15.946
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 240 -2720 12.354
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 639 -807 2.264
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 732 -712 1.972
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1417 691 0.512
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1423 793 0.443
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2945 2694 0.085
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2954 2752 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 106 -2904 28.368
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 728 -2282 4.135
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 936 -323 1.345
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 2997 2234 0.255
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3020 2897 0.041
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.768
CH2ClCHO chloroacetaldehyde 15 torsion A 27 60 33 0.450
CH2ClCHO chloroacetaldehyde 15 A" 59 154 95 0.384
CHSNH2 thioformamide 12 A" 393 282 -111 1.394
C3H6O Oxetane 18 B1 90 27 -63 3.322
C3O2 Carbon suboxide 7 Πu 61 -45 -106 -1.343
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2412 4.618
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.338
H2CS- thioformaldehyde anion 4 B1 450 182 -268 2.478
CH3 Methyl radical 2 torsion A2" 606 468 -139 1.296
CH2OH Hydroxymethyl radical 9 torsion A 234 401 167 0.584
HCCN cyanomethylene 5 Π 129 -377 -506 -0.342
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.660
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.302
CH2Cl chloromethyl radical 4 B1 402 83 -319 4.842
BF3+ boron trifluoride cation 5 B2 1791 880 -911 2.035
NF3 Nitrogen trifluoride 1 A1 1032 646 -386 1.598
NF3 Nitrogen trifluoride 2 A1 647 1035 388 0.625
NF3 Nitrogen trifluoride 3 E 907 492 -415 1.843
NF3 Nitrogen trifluoride 4 E 492 956 464 0.515
CaBr2 Calcium dibromide 3 Πu 72 36 -36 2.025
BCl3+ Boron Trichloride cation 3 E' 1104 741 -363 1.490
SiC2 Silicon dicarbide 3 B2 196 90 -107 2.191
S3 Sulfur trimer 2 A1 281 578 297 0.486
SiH2D2 silane-d2 6 B1 2183 1541 -642 1.417
SiH2D2 silane-d2 8 B2 1601 2132 531 0.751
Br3- tribromide anion 2 Σu 214 164 -50 1.307
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.455
B4H10 Tetraborane(10) 12 A1 559 215 -344 2.602
B4H10 Tetraborane(10) 19 A2 662 392 -270 1.689
Cl3- trichloride anion 2 Σu 327 215 -112 1.520
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.648
F3- trifluoride anion 2 Σu 550 409 -141 1.345
H2POH Phosphinous acid 9 A" 375 256 -119 1.466
Mg2 Magnesium diatomic 1 Σg 48 22 -26 2.185
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.384
H2CNCN cyanamide, methylene 3 A' 2208 2933 725 0.753
H2CNCN cyanamide, methylene 4 A' 1621 2192 571 0.739
SNO Nitrogen oxide sulfide 1 A' 1527 482 -1045 3.169
ONNO NO dimer 2 A1 239 366 126 0.654
ONNO NO dimer 3 A1 135 318 184 0.422
ONNO NO dimer 4 torsion A2 117 212 95 0.553
ONNO NO dimer 6 B2 429 713 284 0.602