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 HF/6-31G*
Calculated values were scaled by 0.8985.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
C4H10O Ethoxy ethane 20 A2 137 90 -47 1.518
CH3OH Methyl alcohol 12 torsion A" 200 313 113 0.639
C2H4+ Ethylene cation 4 torsion Au 84 371 287 0.227
CHONH2 formamide 12 torsion A" 289 98 -191 2.953
CH3COCH2CH3 2-Butanone 33 torsion A" 87 28 -59 3.122
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
CH2ClCHO chloroacetaldehyde 15 torsion A 27 42 15 0.640
CH2ClCHO chloroacetaldehyde 15 A" 59 144 85 0.411
C3F6 hexafluoropropene 21 A" 60 36 -24 1.645
C5H8 Cyclopentene 18 torsion A' 254 135 -119 1.882
C2H2N4 sym-tetrazine 18 B3u 254 368 114 0.691
NH2CN cyanamide 5 torsion A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 torsion Bg 240 123 -117 1.956
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 997 -394 1.395
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 torsion Π 224 558 334 0.402
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 709 -2370 4.343
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 33 torsion 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 torsion 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 torsion A2" 606 277 -330 2.193
CH2OH Hydroxymethyl radical 8 torsion A 482 769 287 0.627
CH2OH Hydroxymethyl radical 9 torsion A 234 370 136 0.632
ClCO carbonyl monochloride 3 A' 335 174 -161 1.923
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 127 -137 2.084
C6H8 (Z)-hexa-1,3,5-triene 24 torsion 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
CH2Cl chloromethyl radical 4 B1 402 -332 -734 -1.212
HCP+ Phosphaethyne cation 3 Π 718 533 -184 1.346
FOOF Perfluoroperoxide 2 A 630 1028 398 0.613
FOOF Perfluoroperoxide 5 B 614 1020 406 0.602
BeBr2 Beryllium bromide 3 Πu 207 324 117 0.639
N2O4 Dinitrogen tetroxide 3 Ag 265 414 149 0.640
N2O4 Dinitrogen tetroxide 4 torsion Au 82 59 -23 1.391
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 torsion A" 63 104 41 0.607
AsSe Arsenic monoselenide 1 Σ 280 414 134 0.676
NS Mononitrogen monosulfide 1 Σ 1204 803 -401 1.499
SiN Silicon nitride 1 Σ 1138 822 -316 1.385
VO Vanadium monoxide 1 Σ 1002 536 -465 1.868
SiC2 Silicon dicarbide 3 B2 196 -304 -500 -0.646
C3 carbon trimer 3 Πu 63 137 74 0.462
SiP Silicon monophosphide 1 Σ 611 421 -190 1.452
CP Carbon monophosphide 1 Σ 1226 908 -318 1.350
BH3CO Borane carbonyl 4 A1 691 487 -204 1.420
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
SiH2D2 silane-d2 6 B1 2183 1548 -635 1.410
SiH2D2 silane-d2 8 B2 1601 2143 542 0.747
HSSSH trisulfane 1 A' 2548 207 -2341 12.293
HSSSH trisulfane 2 A' 865 314 -551 2.754
HSSSH trisulfane 5 A' 240 2605 2365 0.092
HSSSH trisulfane 6 A" 2548 284 -2264 8.972
HSSSH trisulfane 7 A" 865 506 -359 1.708
HSSSH trisulfane 8 A" 480 904 424 0.531
Br3- tribromide anion 2 Σu 214 128 -86 1.673
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
B4H10 Tetraborane(10) 11 A1 785 482 -303 1.629
B4H10 Tetraborane(10) 12 A1 559 209 -350 2.678
B4H10 Tetraborane(10) 19 A2 662 389 -273 1.703
Cl3- trichloride anion 2 Σu 327 43 -284 7.612
BH3PH3 borane phosphine 5 A1 572 380 -192 1.504
AlCN Aluminum monocyanide 3 Π 132 191 59 0.691
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 18 B2 600 441 -159 1.361
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
H2NN Isodiazene 5 B2 2805 3257 452 0.861
Mg2 Magnesium diatomic 1 Σg 48 336 288 0.143
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.384
ZnCH3 Zinc monomethyl 6 E 315 582 267 0.542
H2CNCN cyanamide, methylene 3 A' 2208 2968 760 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2332 711 0.695
C2H3NO Nitrosoethylene 11 A' 490 344 -146 1.426
H2COO Dioxymethyl radical 6 A' 908 471 -437 1.927
NNS Nitrogen sulfide 2 Σ 752 526 -226 1.429
SNO Nitrogen oxide sulfide 3 A' 792 419 -373 1.891
ONNO NO dimer 2 A1 239 504 265 0.475
ONNO NO dimer 3 A1 135 397 263 0.339
ONNO NO dimer 4 torsion A2 117 -37 -154 -3.136
ONNO NO dimer 6 B2 429 879 450 0.488
ClONO chlorine nitrite 4 A' 406 681 275 0.596
C60 Buckminsterfullerene 2 Ag 498 1438 940 0.346
ONONO Nitrosyl nitrite 9 B2 380 710 330 0.536
NSO sulfinyl amidogen 2 A' 1010 669 -341 1.509