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/6-311G**
Calculated values were scaled by 0.9085.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C4H10O Ethoxy ethane 20 A2 137 86 -51 1.594
CH3CONH2 Acetamide 20 A 259 190 -68 1.360
CH3OH Methyl alcohol 12 torsion A" 200 311 111 0.643
C2H4+ Ethylene cation 4 torsion Au 84 341 257 0.247
CH2I2 Diiodomethane 3 A1 704 469 -235 1.502
CH2I2 Diiodomethane 4 A1 285 117 -168 2.440
CHONH2 formamide 12 torsion A" 289 118 -171 2.454
CH3COOCH3 methyl acetate 27 torsion A" 110 80 -30 1.383
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
CH2ClCHO chloroacetaldehyde 15 torsion A 27 59 32 0.461
CH2ClCHO chloroacetaldehyde 15 A" 59 153 94 0.387
C4H5N Pyrrole 1 A1 3531 878 -2653 4.024
C4H5N Pyrrole 2 A1 3149 997 -2152 3.158
C4H5N Pyrrole 3 A1 3128 1044 -2084 2.996
C4H5N Pyrrole 7 A1 1075 3075 2000 0.349
C4H5N Pyrrole 8 A1 1017 3097 2080 0.328
C4H5N Pyrrole 9 A1 882 3557 2675 0.248
C4H5N Pyrrole 10 A2 864 615 -249 1.406
C4H5N Pyrrole 12 A2 614 908 294 0.676
C4H5N Pyrrole 13 B1 827 449 -377 1.840
C4H5N Pyrrole 16 B1 475 885 410 0.537
C4H5N Pyrrole 17 B2 3143 859 -2285 3.661
C4H5N Pyrrole 18 B2 3119 1046 -2073 2.982
C4H5N Pyrrole 19 B2 1519 1124 -394 1.351
C4H5N Pyrrole 22 B2 1134 1565 430 0.725
C4H5N Pyrrole 23 B2 1049 3064 2015 0.342
C4H5N Pyrrole 24 B2 866 3091 2225 0.280
C3F6 hexafluoropropene 21 A" 60 40 -20 1.519
C5H8 Cyclopentene 18 torsion A' 254 147 -107 1.732
KCN Potassium cyanide 3 A' 139 103 -36 1.353
C2H2N4 sym-tetrazine 18 B3u 254 373 119 0.681
NH2CN cyanamide 5 torsion A' 408 619 211 0.659
C4H6O2 2,3-Butanedione 21 torsion Bg 240 120 -120 2.000
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 999 -392 1.392
C6H4 Benzyne 24 B2 472 295 -177 1.598
C2H3NO3 Oxamic acid 3 A' 2600 3478 878 0.748
C2H3NO3 Oxamic acid 21 A" 162 51 -111 3.201
C3O2 Carbon suboxide 7 Πu 61 -37 -98 -1.637
HCNO fulminic acid 5 torsion Π 224 554 330 0.405
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 702 -2377 4.384
C5H8 1,4-Pentadiene 16 A 137 291 154 0.470
C2F2 difluoroacetylene 4 Πg 270 471 201 0.573
H2CS- thioformaldehyde anion 4 B1 450 -152 -602 -2.966
ZnO zinc monoxide 1 Σ 720 369 -351 1.951
ZnS Zinc sulfide 1 Σ 455 303 -152 1.503
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.402
C2H Ethynyl radical 3 torsion Π 372 543 171 0.685
C2H+ Ethynyl cation 3 Π 550 852 302 0.645
CH3 Methyl radical 2 torsion A2" 606 341 -266 1.780
CH2OH Hydroxymethyl radical 8 torsion A 482 727 245 0.663
CH2OH Hydroxymethyl radical 9 torsion A 234 376 142 0.622
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 855 -281 1.329
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 129 -135 2.043
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 90 -268 3.977
HCCN cyanomethylene 5 Π 129 -363 -492 -0.355
HNCS Isothiocyanic acid 5 A' 469 238 -231 1.968
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2Cl chloromethyl radical 4 B1 402 -320 -722 -1.257
CuCl Copper monochloride 1 Σ 414 304 -110 1.361
O2+ diatomic oxygen cation 1 Σg 1873 2304 431 0.813
FOOF Perfluoroperoxide 2 A 630 1035 405 0.608
FOOF Perfluoroperoxide 3 A 360 517 157 0.696
FOOF Perfluoroperoxide 5 B 614 1025 411 0.599
CaBr2 Calcium dibromide 3 Πu 72 36 -36 2.009
CaF2 Calcium difluoride 2 A1 120 34 -86 3.489
ZnCl Zinc monochloride 1 Σ 388 278 -109 1.392
OClO- Chlorine dioxide anion 1 A1 790 572 -218 1.382
N2O4 Dinitrogen tetroxide 3 Ag 265 421 156 0.629
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 7 A' 205 336 131 0.611
N2O3 Dinitrogen trioxide 8 A" 414 624 210 0.663
N2O3 Dinitrogen trioxide 9 torsion A" 63 115 52 0.547
AsSe Arsenic monoselenide 1 Σ 280 408 128 0.687
NS Mononitrogen monosulfide 1 Σ 1204 816 -388 1.475
VO Vanadium monoxide 1 Σ 1002 497 -504 2.014
SiC2 Silicon dicarbide 3 B2 196 -298 -494 -0.659
C3 carbon trimer 3 Πu 63 115 51 0.552
SiP Silicon monophosphide 1 Σ 611 415 -196 1.473
S3- Sulfur trimer anion 3 B2 594 408 -186 1.457
BH3CO Borane carbonyl 4 A1 691 501 -190 1.380
SiH2D2 silane-d2 6 B1 2183 1533 -650 1.424
SiH2D2 silane-d2 8 B2 1601 2122 521 0.754
HOClO Chlorous acid 3 A 978 741 -238 1.321
Br3- tribromide anion 2 Σu 214 91 -123 2.360
C2H4O4 Formic acid dimer 17 Bu 3084 3511 427 0.878
C2H4O4 Formic acid dimer 24 Bu 268 199 -69 1.346
B4H10 Tetraborane(10) 11 A1 785 478 -307 1.642
B4H10 Tetraborane(10) 12 A1 559 205 -354 2.731
B4H10 Tetraborane(10) 19 A2 662 382 -280 1.733
Cl3- trichloride anion 2 Σu 327 -144 -471 -2.274
BH3PH3 borane phosphine 5 A1 572 391 -181 1.462
B5H9 pentaborane9 13 B1 240 581 341 0.413
B5H9 pentaborane9 16 B2 1036 784 -252 1.321
B5H9 pentaborane9 18 B2 600 435 -165 1.380
B5H9 pentaborane9 22 E 1409 1060 -349 1.329
OPCl Phosphorus oxychloride 2 A' 308 472 164 0.652
OPCl Phosphorus oxychloride 3 A' 492 315 -177 1.563
F3- trifluoride anion 2 Σu 550 -209 -759 -2.626
H2POH Phosphinous acid 9 A" 375 256 -120 1.468
H2NN Isodiazene 5 B2 2805 3272 467 0.857
Mg2 Magnesium diatomic 1 Σg 48 4 -44 13.114
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.363
ZnCH3 Zinc monomethyl 3 A1 445 242 -203 1.842
ZnCH3 Zinc monomethyl 6 E 315 572 257 0.551
H2CNCN cyanamide, methylene 3 A' 2208 2945 737 0.750
H2CNCN cyanamide, methylene 4 A' 1621 2345 724 0.691
C2H3NO Nitrosoethylene 11 A' 490 347 -143 1.411
H2COO Dioxymethyl radical 6 A' 908 461 -447 1.971
NNS Nitrogen sulfide 2 Σ 752 519 -233 1.448
SNO Nitrogen oxide sulfide 3 A' 792 434 -359 1.827
ONNO NO dimer 2 A1 239 506 267 0.473
ONNO NO dimer 3 A1 135 398 263 0.338
ONNO NO dimer 4 torsion A2 117 44 -73 2.640
ONNO NO dimer 6 B2 429 897 468 0.479
ClONO chlorine nitrite 4 A' 406 672 266 0.604
HSO3 Hydroxysulfonyl radical 4 A 1097 826 -271 1.329
ONONO Nitrosyl nitrite 9 B2 380 712 332 0.534
NSO sulfinyl amidogen 2 A' 1010 670 -340 1.508