return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 HF/6-31G*
Calculated values were scaled by 0.8985.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3COCH3 Acetone 12 A2 77 46 -31 1.684
C2Cl6 hexachloroethane 12 Eu 114 164 50 0.696
C2H4+ Ethylene cation 4 Au 84 371 287 0.227
CHONH2 formamide 12 A" 289 98 -191 2.942
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.122
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C4H8S Thiophene, tetrahydro- 5 A 1464 2918 1454 0.502
C4H8S Thiophene, tetrahydro- 6 A 1441 2915 1474 0.494
C4H8S Thiophene, tetrahydro- 7 A 1321 2890 1569 0.457
C4H8S Thiophene, tetrahydro- 8 A 1276 2888 1612 0.442
C4H8S Thiophene, tetrahydro- 11 A 1023 1468 445 0.697
C4H8S Thiophene, tetrahydro- 12 A 888 1466 578 0.606
C4H8S Thiophene, tetrahydro- 13 A 829 1351 522 0.613
C4H8S Thiophene, tetrahydro- 14 A 822 1331 509 0.618
C4H8S Thiophene, tetrahydro- 15 A 678 1307 629 0.519
C4H8S Thiophene, tetrahydro- 16 A 472 1276 804 0.370
C4H8S Thiophene, tetrahydro- 17 A 290 1222 932 0.237
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
C2H2N4 sym-tetrazine 18 B3u 254 368 114 0.691
NH2CN cyanamide 5 A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 Bg 240 123 -117 1.956
C6H4 Benzyne 24 B2 472 284 -188 1.663
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.409
HCNO fulminic acid 5 Π 224 557 333 0.403
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 33 B 331 97 -234 3.425
C2F2 difluoroacetylene 4 Πg 270 410 140 0.659
H2CS- thioformaldehyde anion 4 B1 450 -222 -672 -2.027
C4H6O Cyclobutanone 13 A2 909 634 -275 1.433
C4H6O Cyclobutanone 20 B1 63 14 -49 4.592
NaOH sodium hydroxide 3 Π 300 217 -83 1.385
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.410
CH3 Methyl radical 2 A2" 606 277 -330 2.193
CH2OH Hydroxymethyl radical 8 A 482 769 287 0.627
CH2OH Hydroxymethyl radical 9 A 234 370 136 0.632
ClCO carbonyl monochloride 3 A' 335 174 -161 1.923
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 127 -137 2.084
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.052
HCCN cyanomethylene 5 Π 129 -390 -519 -0.330
HNCS Isothiocyanic acid 5 A' 469 306 -163 1.534
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
BF3+ boron trifluoride cation 2 A2" 202 516 314 0.391
FOOF Perfluoroperoxide 2 A 630 1028 398 0.613
FOOF Perfluoroperoxide 5 B 614 1020 406 0.602
N2O4 Dinitrogen tetroxide 3 Ag 265 414 149 0.639
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.401
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.612
N2O3 Dinitrogen trioxide 8 A" 414 617 203 0.671
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.607
NS Mononitrogen monosulfide 1 Σ 1219 803 -416 1.517
SiN Silicon nitride 1 Σ 1151 822 -329 1.401
VO Vanadium monoxide 1 Σ 1011 536 -475 1.886
C3 carbon trimer 3 Πu 63 137 74 0.462
SiP Silicon monophosphide 1 Σ 616 421 -195 1.463
PS phosphorus sulfide 1 Σ 739 492 -247 1.502
CP Carbon monophosphide 1 Σ 1240 908 -332 1.365
BH3CO Borane carbonyl 4 A1 691 485 -206 1.425
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 201 -213 2.060
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 276 -107 1.388
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 260 -169 1.647
Fe(CO)5 Iron pentacarbonyl 11 E' 645 462 -183 1.396
Fe(CO)5 Iron pentacarbonyl 12 E' 543 402 -140 1.349
Fe(CO)5 Iron pentacarbonyl 13 E' 474 322 -153 1.474
Fe(CO)5 Iron pentacarbonyl 14 E' 105 69 -36 1.530
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -44 -119 -1.672
Fe(CO)5 Iron pentacarbonyl 17 E" 375 238 -137 1.575
AlO Aluminum monoxide 1 Σ 979 727 -252 1.347
ClOO chloroperoxy radical 1 A' 1443 1071 -372 1.348
ClOO chloroperoxy radical 2 A' 414 642 228 0.644
ClOO chloroperoxy radical 3 A' 201 407 206 0.494
PN+ phosphorus nitride cation 1 Σ 1200 681 -519 1.762
Cl3- trichloride anion 2 Σu 327 43 -284 7.612
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.637
OPCl Phosphorus oxychloride 3 A' 492 312 -180 1.579
F3- trifluoride anion 2 Σu 550 -267 -817 -2.061
H2POH Phosphinous acid 9 A" 375 266 -109 1.411
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
ZnCH3 Zinc monomethyl 6 E 315 582 267 0.542
H2COO dioxymethyl 6 A' 908 471 -437 1.927
NNS Nitrogen sulfide 2 Σ 752 526 -226 1.429
ClONO chlorine nitrite 4 A' 406 681 275 0.596
ONONO Nitrosyl nitrite 9 B2 380 710 330 0.536