return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 CID/6-311G*
Calculated values were scaled by 0.9291.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 336 136 0.595
C2H4+ Ethylene cation 4 Au 84 190 106 0.442
CHONH2 formamide 12 A" 289 -183 -472 -1.574
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
CH3COOCH3 methyl acetate 27 A" 110 67 -43 1.630
CF2CCl2 difluorodichloroethylene 7 B1 1327 637 -690 2.082
CF2CCl2 difluorodichloroethylene 8 B1 989 332 -657 2.979
CF2CCl2 difluorodichloroethylene 12 B2 323 185 -138 1.743
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.718
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 581 230 0.605
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 352 -857 3.433
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 412 -121 1.293
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.976
C4H2 Diacetylene 7 Πg 482 269 -213 1.793
C2H3NO3 Oxamic acid 2 A' 3229 3648 419 0.885
C2H3NO3 Oxamic acid 3 A' 2600 3522 922 0.738
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.540
C3H6O Oxetane 18 B1 90 61 -29 1.466
HCNO fulminic acid 5 Π 224 342 118 0.655
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
LiOH lithium hydroxide 3 Π 257 382 126 0.671
ZnS Zinc sulfide 1 Σ 459 342 -117 1.343
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.560
C2H Ethynyl radical 3 Π 372 700 328 0.531
CH3 Methyl radical 2 A2" 606 412 -195 1.473
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.547
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.635
FOOF Perfluoroperoxide 5 B 614 924 310 0.665
ZnCl Zinc monochloride 1 Σ 391 292 -98 1.336
NO Nitric oxide 1 Σ 1904 2544 640 0.748
VO Vanadium monoxide 1 Σ 1011 1547 536 0.654
C3 carbon trimer 3 Πu 63 113 50 0.559
MgOH magnesium hydroxide 3 Π 188 86 -102 2.188
SiH- silicon monohydride anion 1 Σ 2175 1651 -524 1.318
SF5Cl sulfur chloropentafluoride 5 B1 625 483 -142 1.293
SF5Cl sulfur chloropentafluoride 7 B2 505 330 -175 1.529
SF5Cl sulfur chloropentafluoride 11 E 397 258 -139 1.537
ZnH Zinc monohydride 1 Σ 1608 1063 -545 1.512
PO Phosphorus monoxide 1 Σ 1233 1936 703 0.637
PN+ phosphorus nitride cation 1 Σ 1200 2560 1360 0.469
Cl3- trichloride anion 2 Σu 327 139 -188 2.347
F3- trifluoride anion 2 Σu 550 395 -155 1.393
H2POH Phosphinous acid 9 A" 375 266 -109 1.409
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.116
Al2 Aluminum diatomic 1 Σg 286 452 166 0.632
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
ClONO chlorine nitrite 4 A' 406 634 228 0.640
CH3BO Borane, methyloxo- 7 E 897 1421 524 0.631
ONONO Nitrosyl nitrite 9 B2 380 650 270 0.585