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 MP3=FULL/6-31+G**
Calculated values were scaled by 0.9316.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.298
C4H10O Ethoxy ethane 20 A2 137 80 -57 1.708
CH3OH Methyl alcohol 12 torsion A" 200 299 99 0.669
CH3COCH3 Acetone 12 torsion A2 77 22 -55 3.577
C6H6 Benzene 8 B2g 703 351 -352 2.002
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 308 94 0.696
C2H4+ Ethylene cation 4 torsion Au 84 123 38 0.686
HCN+ hydrogen cyanide cation 1 Σ 3050 3495 445 0.873
HCN+ hydrogen cyanide cation 2 Σ 1800 2700 900 0.667
CHONH2 formamide 12 torsion A" 289 -155 -444 -1.862
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.316
CH3COCl Acetyl Chloride 15 torsion A" 166 124 -42 1.337
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -36 -123 -2.416
CH3COOCH3 methyl acetate 27 torsion A" 110 60 -50 1.843
C9H8 Indene 40 A" 690 467 -223 1.478
C9H8 Indene 41 A" 549 412 -137 1.332
C6H5CHO benzaldehyde 32 A" 688 416 -272 1.654
C6H4Cl2 1,4-dichlorobenzene 3 Ag 1169 3089 1920 0.378
C6H4Cl2 1,4-dichlorobenzene 4 Ag 1096 1578 482 0.694
C6H4Cl2 1,4-dichlorobenzene 5 Ag 747 1151 404 0.649
C6H4Cl2 1,4-dichlorobenzene 6 Ag 328 728 400 0.451
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 874 469 0.463
C6H4Cl2 1,4-dichlorobenzene 11 B1u 1477 3075 1598 0.480
C6H4Cl2 1,4-dichlorobenzene 14 B1u 550 974 424 0.565
C6H4Cl2 1,4-dichlorobenzene 19 B2u 1394 3088 1694 0.451
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 93 -29 1.316
C6H4O2 parabenzoquinone 16 B2g 794 577 -217 1.375
C6H4O2 parabenzoquinone 17 B2g 241 104 -137 2.318
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.404
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.545
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.415
CH3CH2CH2CH3 Butane 36 Bu 271 2988 2717 0.091
C3H6O 2-Propen-1-ol 24 A 188 104 -84 1.808
CH2ClCHO chloroacetaldehyde 15 torsion A 27 52 25 0.515
C6H5Cl chlorobenzene 18 B1 685 414 -270 1.653
C6H5Cl chlorobenzene 19 B1 467 267 -200 1.749
C5H12 Pentane 23 A2 131 98 -33 1.343
CHSNH2 thioformamide 12 A" 393 251 -142 1.566
C3F6 hexafluoropropene 21 A" 60 35 -25 1.734
C2Cl4 Tetrachloroethylene 7 B2g 512 323 -189 1.587
C5H8 Cyclopentene 18 torsion A' 254 161 -93 1.577
NH2CN cyanamide 5 torsion A' 408 612 204 0.666
C4H6O2 2,3-Butanedione 21 torsion Bg 240 110 -130 2.179
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 999 -392 1.392
C6H5F Fluorobenzene 18 B1 685 479 -206 1.430
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 16 A" 984 763 -221 1.290
C2H3NO3 Oxamic acid 17 A" 815 612 -203 1.331
C2H3NO3 Oxamic acid 18 A" 745 568 -177 1.312
C2H3NO3 Oxamic acid 20 A" 315 149 -166 2.114
C2H3NO3 Oxamic acid 21 A" 162 -75 -237 -2.168
C3H6O Oxetane 18 B1 90 -71 -160 -1.271
C3O2 Carbon suboxide 7 Πu 61 145 84 0.422
C6H4F2 1,4-difluorobenzene 16 B2g 692 465 -227 1.489
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 670 -2409 4.598
C5H8 1,4-Pentadiene 16 A 137 283 146 0.484
C5H8 1,4-Pentadiene 33 torsion B 331 92 -239 3.616
HCCBr bromoacetylene 5 Π 295 436 141 0.677
P(CH3)3 trimethylphosphine 22 E 259 184 -75 1.405
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 90 -27 1.294
C6H8 1,4-Cyclohexadiene 19 B1u 108 74 -34 1.463
C6H8 1,4-Cyclohexadiene 23 B2g 403 288 -115 1.401
C6H6 Benzvalene 10 A1 996 742 -254 1.343
C2F2 difluoroacetylene 4 Πg 270 417 147 0.648
C6H10 2-Hexyne 38 A" 392 273 -119 1.434
C6H8 (E)-hexa-1,3,5-triene 24 Bg 217 136 -81 1.599
H2CS- thioformaldehyde anion 4 B1 450 271 -179 1.662
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 212 -125 1.593
LiOH lithium hydroxide 3 Π 257 508 252 0.505
NaOH sodium hydroxide 3 torsion Π 300 476 176 0.630
CN Cyano radical 1 Σ 2042 2493 451 0.819
C2H Ethynyl radical 3 torsion Π 372 720 348 0.516
C2H+ Ethynyl cation 3 Π 550 793 244 0.693
CH3 Methyl radical 2 torsion A2" 606 447 -159 1.356
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.569
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 852 -284 1.333
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 -83 -347 -3.171
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 71 -287 5.059
HCCN cyanomethylene 5 Π 129 -462 -591 -0.279
C6H6 Trimethylenecycopropane 10 A2" 212 162 -50 1.310
C6H6 Trimethylenecycopropane 20 E" 340 252 -88 1.351
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.643
C4H6 Methylenecyclopropane 17 B1 360 250 -110 1.439
CH2Cl chloromethyl radical 4 B1 402 -93 -495 -4.317
C2Cl2 dichloroacetylene 4 Πg 333 194 -139 1.720
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.359
BF3+ boron trifluoride cation 5 B2 1791 3334 1543 0.537
HN3+ Hydrazoic acid cation 2 A' 1850 2830 980 0.654
O3 Ozone 3 B2 1042 1655 613 0.630
NO Nitric oxide 1 Σ 1876 2867 991 0.654
NO2 Nitrogen dioxide 3 B2 1618 4570 2952 0.354
N2O4 Dinitrogen tetroxide 4 torsion Au 82 60 -22 1.358
N2O3 Dinitrogen trioxide 9 torsion A" 63 119 56 0.529
AsSe Arsenic monoselenide 1 Σ 280 421 141 0.666
VO Vanadium monoxide 1 Σ 1002 1807 805 0.554
Li2O dilithium oxide 3 Πu 112 7 -104 15.045
C3 carbon trimer 3 Πu 63 -31 -95 -2.015
CP Carbon monophosphide 1 Σ 1226 1969 743 0.623
SiHF3 trifluorosilane 6 E 306 807 501 0.379
SiH2D2 silane-d2 6 B1 2183 1584 -599 1.379
SiH2D2 silane-d2 8 B2 1601 2191 590 0.731
PO Phosphorus monoxide 1 Σ 1220 1893 673 0.645
AlO Aluminum monoxide 1 Σ 965 699 -267 1.382
ClOO chloroperoxy radical 2 A' 414 998 585 0.414
ClOO chloroperoxy radical 3 A' 201 461 259 0.437
B4H10 Tetraborane(10) 11 A1 785 552 -233 1.421
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.493
B4H10 Tetraborane(10) 19 A2 662 414 -248 1.598
B4H10 Tetraborane(10) 36 B2 236 355 119 0.665
Cl3- trichloride anion 2 Σu 327 227 -100 1.442
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 781 -255 1.327
B5H9 pentaborane9 22 E 1409 1068 -341 1.320
CaS Calcium sulfide 1 Σ 459 346 -113 1.326
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.638
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.646
H2OH2O water dimer 8 A' 103 157 54 0.657
H2OH2O water dimer 11 A" 108 162 54 0.668
H2OH2O water dimer 12 A" 88 130 42 0.676
F3- trifluoride anion 2 Σu 550 281 -269 1.958
H2POH Phosphinous acid 9 A" 375 259 -116 1.448
Mg2 Magnesium diatomic 1 Σg 48 28 -20 1.723
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.396
ZnCH3 Zinc monomethyl 6 E 315 593 278 0.532
H2CNCN cyanamide, methylene 3 A' 2208 2980 772 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2245 624 0.722
SNO Nitrogen oxide sulfide 3 A' 792 493 -300 1.608
ONNO NO dimer 3 A1 135 245 110 0.550
ONNO NO dimer 4 torsion A2 117 211 94 0.556
ClONO chlorine nitrite 4 A' 406 592 186 0.686
ONONO Nitrosyl nitrite 9 B2 380 549 169 0.692
NSO sulfinyl amidogen 2 A' 1010 756 -254 1.336