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/cc-pVDZ
Calculated values were scaled by 0.908.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.655
C4H10O Ethoxy ethane 20 A2 137 85 -52 1.610
CH3OH Methyl alcohol 12 torsion A" 200 313 113 0.640
C2H4+ Ethylene cation 4 torsion Au 84 339 255 0.248
CHONH2 formamide 12 torsion A" 289 -160 -449 -1.805
CH3COCH2CH3 2-Butanone 33 torsion A" 87 26 -61 3.350
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.693
CH2ClCHO chloroacetaldehyde 15 torsion A 27 66 39 0.410
CH2ClCHO chloroacetaldehyde 15 A" 59 160 101 0.369
C3F6 hexafluoropropene 21 A" 60 39 -21 1.526
C5H8 Cyclopentene 18 torsion A' 254 148 -106 1.718
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.682
NH2CN cyanamide 5 torsion A' 408 681 273 0.599
C4H6O2 2,3-Butanedione 21 torsion Bg 240 127 -113 1.889
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1005 -386 1.384
C6H4 Benzyne 24 B2 472 276 -196 1.712
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 20 A" 315 224 -91 1.404
C2H3NO3 Oxamic acid 21 A" 162 45 -117 3.566
C3O2 Carbon suboxide 7 Πu 61 -21 -82 -2.903
HCNO fulminic acid 5 torsion Π 224 515 291 0.435
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 698 -2380 4.408
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C6H6 Benzvalene 10 A1 996 750 -246 1.328
C2F2 difluoroacetylene 4 Πg 270 442 172 0.611
H2CS- thioformaldehyde anion 4 B1 450 -199 -649 -2.262
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C2H+ Ethynyl cation 3 Π 550 845 295 0.650
CH3 Methyl radical 2 torsion A2" 606 301 -306 2.016
CH2OH Hydroxymethyl radical 8 torsion A 482 728 246 0.662
CH2OH Hydroxymethyl radical 9 torsion A 234 377 143 0.621
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 858 -278 1.324
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 133 -131 1.981
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 91 -267 3.919
HCCN cyanomethylene 5 Π 129 -393 -522 -0.328
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
CH2Cl chloromethyl radical 4 B1 402 -351 -753 -1.146
O2+ diatomic oxygen cation 1 Σg 1873 2304 431 0.813
FOOF Perfluoroperoxide 2 A 630 983 353 0.641
FOOF Perfluoroperoxide 5 B 614 984 370 0.624
CaBr2 Calcium dibromide 3 Πu 72 38 -34 1.914
OClO- Chlorine dioxide anion 1 A1 790 548 -242 1.440
OClO- Chlorine dioxide anion 2 A1 418 316 -102 1.324
N2O4 Dinitrogen tetroxide 3 Ag 265 411 146 0.645
N2O3 Dinitrogen trioxide 6 A' 241 385 144 0.626
N2O3 Dinitrogen trioxide 7 A' 205 330 125 0.621
N2O3 Dinitrogen trioxide 8 A" 414 619 205 0.669
N2O3 Dinitrogen trioxide 9 torsion A" 63 123 60 0.513
AsSe Arsenic monoselenide 1 Σ 280 413 133 0.678
NS Mononitrogen monosulfide 1 Σ 1204 798 -406 1.508
SiN Silicon nitride 1 Σ 1138 738 -400 1.542
VO Vanadium monoxide 1 Σ 1002 540 -462 1.856
SiC2 Silicon dicarbide 3 B2 196 -317 -513 -0.619
C3 carbon trimer 3 Πu 63 97 34 0.651
SiP Silicon monophosphide 1 Σ 611 414 -197 1.476
CP Carbon monophosphide 1 Σ 1226 915 -311 1.340
BH3CO Borane carbonyl 4 A1 691 506 -185 1.365
SiH2D2 silane-d2 6 B1 2183 1516 -667 1.440
SiH2D2 silane-d2 8 B2 1601 2098 497 0.763
HOClO Chlorous acid 3 A 978 737 -241 1.327
AlO Aluminum monoxide 1 Σ 965 702 -264 1.376
Br3- tribromide anion 2 Σu 214 120 -94 1.785
BrO Bromine monoxide 1 Σ 716 530 -186 1.351
BrO+ Bromine monoxide cation 1 Σ 840 615 -225 1.366
B4H10 Tetraborane(10) 11 A1 785 476 -309 1.648
B4H10 Tetraborane(10) 12 A1 559 202 -357 2.768
B4H10 Tetraborane(10) 19 A2 662 378 -284 1.751
Cl3- trichloride anion 2 Σu 327 94 -233 3.464
BH3PH3 borane phosphine 5 A1 572 390 -182 1.465
B5H9 pentaborane9 13 B1 240 576 336 0.417
B5H9 pentaborane9 16 B2 1036 776 -260 1.335
B5H9 pentaborane9 18 B2 600 433 -167 1.387
B5H9 pentaborane9 22 E 1409 1048 -361 1.344
OPCl Phosphorus oxychloride 2 A' 308 473 165 0.651
OPCl Phosphorus oxychloride 3 A' 492 306 -186 1.607
F3- trifluoride anion 2 Σu 550 64 -486 8.607
H2POH Phosphinous acid 9 A" 375 237 -138 1.581
H2NN Isodiazene 5 B2 2805 3251 447 0.863
Mg2 Magnesium diatomic 1 Σg 48 2 -46 24.871
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.379
H2CNCN cyanamide, methylene 3 A' 2208 2962 754 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2349 728 0.690
C2H3NO Nitrosoethylene 11 A' 490 344 -146 1.426
H2COO Dioxymethyl radical 6 A' 908 423 -485 2.147
NNS Nitrogen sulfide 2 Σ 752 505 -247 1.488
SNO Nitrogen oxide sulfide 3 A' 792 423 -369 1.873
ONNO NO dimer 2 A1 239 462 223 0.518
ONNO NO dimer 3 A1 135 396 262 0.339
ONNO NO dimer 6 B2 429 885 456 0.485
ClONO chlorine nitrite 4 A' 406 675 269 0.602
HSO3 Hydroxysulfonyl radical 4 A 1097 818 -280 1.342
ONONO Nitrosyl nitrite 9 B2 380 696 316 0.546
NSO sulfinyl amidogen 2 A' 1010 648 -362 1.559