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 MP2=FULL/3-21G*
Calculated values were scaled by 0.948.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -253 -337 -0.332
C2H2 Acetylene 4 Πg 612 481 -131 1.273
HCN+ hydrogen cyanide cation 1 Σ 3050 3823 773 0.798
HCN+ hydrogen cyanide cation 2 Σ 1800 2828 1028 0.637
CH3CCH propyne 10 E 328 237 -91 1.385
CH2I2 Diiodomethane 3 A1 704 473 -231 1.488
CH2I2 Diiodomethane 4 A1 285 112 -173 2.553
CH2I2 Diiodomethane 9 B2 738 575 -163 1.284
CH3COOCH3 methyl acetate 26 torsion A" 136 97 -39 1.408
CH3COOCH3 methyl acetate 27 torsion A" 110 86 -24 1.283
C10H8 naphthalene 27 B2g 770 529 -241 1.455
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.488
CH3CH2CH2CH3 Butane 7 Ag 1361 802 -559 1.697
CH3CH2CH2CH3 Butane 30 Bu 1461 2922 1461 0.500
CH3CH2CH2CH3 Butane 35 Bu 964 2989 2025 0.322
CH2ClCHO chloroacetaldehyde 15 torsion A 27 69 42 0.394
CH2ClCHO chloroacetaldehyde 15 A" 59 168 109 0.351
C2H2O2 Ethanedial 7 torsion Au 127 192 65 0.660
C3F6 hexafluoropropene 21 A" 60 -12 -72 -4.864
CO2 Carbon dioxide 3 Πu 667 523 -144 1.275
C5H8 Cyclopentene 18 torsion A' 254 129 -125 1.972
CH2N4 1H-Tetrazole 11 A' 925 700 -225 1.322
CH2NN diazomethane 6 B1 406 251 -155 1.616
C4H2 Diacetylene 7 Πg 482 -693 -1175 -0.695
C4H2 Diacetylene 8 Πu 630 497 -133 1.268
C4H2 Diacetylene 9 Πu 231 120 -111 1.918
F2CCCF2 tetrafluoroallene 11 E 90 62 -28 1.442
C2H3NO3 Oxamic acid 3 A' 2600 3322 722 0.783
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.285
C2H3NO3 Oxamic acid 17 A" 815 634 -181 1.286
C2H3NO3 Oxamic acid 21 A" 162 109 -53 1.481
C3H6O Oxetane 7 A1 1018 800 -218 1.273
C3H6O Oxetane 18 B1 90 25 -65 3.657
C3H6O Oxetane 23 B2 1228 918 -310 1.338
C5H8 1,4-Pentadiene 16 A 137 296 159 0.462
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.282
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.282
C6H8 1,4-Cyclohexadiene 19 B1u 108 58 -50 1.866
H2CS- thioformaldehyde anion 4 B1 450 141 -309 3.197
LiOH lithium hydroxide 3 Π 257 450 193 0.571
C6H6 Benzvalene 10 A1 996 784 -212 1.271
C2H4F2 1,2-difluoroethane 18 Bu 295 224 -71 1.319
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 682 -2396 4.512
Zn(CH3)2 dimethyl zinc 11 E' 134 -98 -232 -1.370
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 975 -416 1.427
C4H6O2 2,3-Butanedione 16 torsion Au 48 70 22 0.687
C4H6O2 2,3-Butanedione 21 torsion Bg 240 94 -146 2.563
C2H2N4 sym-tetrazine 3 Ag 1009 792 -217 1.273
C2H2N4 sym-tetrazine 13 B2u 883 664 -219 1.330
C3H6O 2-Propen-1-ol 24 A 188 93 -95 2.019
C3F8 perfluoropropane 13 A2 276 201 -75 1.373
CH3OH Methyl alcohol 12 torsion A" 200 362 162 0.552
FCN Cyanogen fluoride 3 Π 451 354 -97 1.274
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.368
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.553
CCl2 dichloromethylene 3 B2 758 596 -162 1.273
CFCl2 dichlorofluoromethyl radical 2 A' 747 557 -190 1.342
FCO+ Carbonyl fluoride cation 3 Π 650 445 -205 1.460
CN Cyano radical 1 Σ 2042 2480 438 0.823
C2H Ethynyl radical 3 torsion Π 372 767 396 0.484
CH3 Methyl radical 2 torsion A2" 606 405 -202 1.498
CNN Diazocarbene 3 Π 396 291 -105 1.359
CH2OH Hydroxymethyl radical 8 torsion A 482 705 223 0.684
CH2OH Hydroxymethyl radical 9 torsion A 234 429 195 0.546
HCO Formyl radical 1 A' 2434 3017 583 0.807
HCCN cyanomethylene 5 Π 129 -392 -521 -0.329
ClNO Nitrosyl chloride 1 A' 1800 1344 -456 1.339
H2CCCCH2 Butatriene 10 B2g 544 209 -335 2.601
H2CCCCH2 Butatriene 16 B3g 330 226 -104 1.462
HNCS Isothiocyanic acid 4 A' 615 468 -147 1.315
CH3SO2NH2 methanesulfonamide 11 A' 689 506 -183 1.362
C6H6 Trimethylenecycopropane 20 E" 340 257 -83 1.324
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.638
CH2CHO Vinyloxy radical 10 A" 703 1020 317 0.689
CH2Cl chloromethyl radical 4 B1 402 -159 -561 -2.527
TeO2 Tellurium Dioxide 1 A1 823 221 -602 3.716
HClO4 perchloric acid 12 A" 191 114 -77 1.675
BF3+ boron trifluoride cation 5 B2 1791 3824 2033 0.468
SOCl2 thionyl chloride 6 A" 284 223 -61 1.271
H2O2 Hydrogen peroxide 4 torsion A 371 144 -227 2.576
N2 Nitrogen diatomic 1 Σg 2330 1752 -578 1.330
N2 Nitrogen diatomic 1 Σg 1733 1311 -422 1.322
O2 Oxygen diatomic 1 Σg 1556 914 -642 1.702
O2+ diatomic oxygen cation 1 Σg 1873 667 -1206 2.809
HN3 hydrogen azide 4 A' 1151 879 -272 1.309
HN3+ Hydrazoic acid cation 2 A' 1850 2914 1064 0.635
HN3+ Hydrazoic acid cation 4 A' 850 517 -333 1.645
FOOF Perfluoroperoxide 1 A 1210 872 -338 1.388
FOOF Perfluoroperoxide 4 torsion A 202 134 -68 1.510
FOOF Perfluoroperoxide 5 B 614 883 269 0.696
NF3 Nitrogen trifluoride 4 E 492 384 -108 1.281
BeBr2 Beryllium bromide 3 Πu 207 333 126 0.622
BeF2 Beryllium fluoride 3 Πu 343 257 -86 1.336
FNO Nitrosyl fluoride 1 A' 1844 1204 -640 1.532
CaBr2 Calcium dibromide 3 Πu 72 122 50 0.592
HOCl+ hypochlorous acid cation 3 A' 830 1279 449 0.649
N2O Nitrous oxide 2 Σ 1285 974 -311 1.320
N2O Nitrous oxide 3 Π 589 458 -131 1.286
O3 Ozone 3 B2 1042 2954 1912 0.353
NO Nitric oxide 1 Σ 1876 4212 2336 0.445
NO+ nitric oxide cation 1 Σ 2344 1432 -912 1.637
NO2 Nitrogen dioxide 3 B2 1618 3025 1407 0.535
NO2+ Nitrogen dioxide cation 1 Σg 1397 1000 -397 1.397
NO2+ Nitrogen dioxide cation 3 Πu 639 468 -171 1.364
N2O3 Dinitrogen trioxide 2 A' 1652 1226 -426 1.348
N2O3 Dinitrogen trioxide 3 A' 1305 1027 -278 1.270
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.941
N2O3 Dinitrogen trioxide 9 torsion A" 63 187 124 0.336
AsSe Arsenic monoselenide 1 Σ 280 417 137 0.671
VO Vanadium monoxide 1 Σ 1002 2165 1164 0.463
Li2O dilithium oxide 3 Πu 112 75 -36 1.486
FO Oxygen monofluoride 1 Σ 1033 1747 714 0.591
C3 carbon trimer 3 Πu 63 -129 -192 -0.493
LiO2 Lithium dioxide 3 B2 509 785 276 0.648
TiO Titanium monoxide 1 Σ 1000 1859 859 0.538
PO2 Phosphorus dioxide 3 B2 1328 2425 1098 0.547
CaOH Calcium monohydroxide 3 Π 353 524 171 0.674
C4 Carbon tetramer 4 Πg 323 -239 -562 -1.354
C4 Carbon tetramer 5 Πu 160 90 -70 1.770
BrNO Nitrosyl bromide 1 A' 1799 1268 -531 1.418
NH2- amino anion 3 B2 3190 2637 -553 1.210
SiH2D2 silane-d2 6 B1 2183 1616 -567 1.350
SiH2D2 silane-d2 8 B2 1601 2236 635 0.716
SO Sulfur monoxide 1 Σ 1054 822 -232 1.282
HOClO Chlorous acid 4 A 592 463 -128 1.277
H3O+ hydronium cation 2 A1 954 342 -613 2.794
HNO Nitrosyl hydride 3 A' 1501 994 -507 1.510
ClONO2 Chlorine nitrate 2 A' 1293 1014 -279 1.275
N2H2 (E)-diazene 3 Ag 1529 1085 -444 1.409
SCN thiocyanato radical 1 Σ 1942 2595 653 0.748
PN Phosphorus mononitride 1 Σ 1323 1045 -278 1.266
B4H10 Tetraborane(10) 11 A1 785 561 -224 1.400
B4H10 Tetraborane(10) 12 A1 559 251 -308 2.224
B4H10 Tetraborane(10) 19 A2 662 429 -233 1.545
B4H10 Tetraborane(10) 36 B2 236 363 127 0.651
AlCN Aluminum monocyanide 3 Π 132 274 142 0.482
B5H9 pentaborane9 13 B1 240 622 382 0.386
B5H9 pentaborane9 16 B2 1036 769 -267 1.348
B5H9 pentaborane9 18 B2 600 440 -160 1.363
B5H9 pentaborane9 22 E 1409 1089 -320 1.294
OPCl Phosphorus oxychloride 2 A' 308 460 152 0.669
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.715
S2N2 Disulfur dinitride 1 Ag 913 619 -294 1.475
S2N2 Disulfur dinitride 2 Ag 632 485 -147 1.303
H2OH2O water dimer 6 A' 311 503 192 0.618
H2OH2O water dimer 7 A' 143 266 123 0.538
H2OH2O water dimer 8 A' 103 206 103 0.500
H2OH2O water dimer 10 A" 523 806 283 0.649
H2OH2O water dimer 11 A" 108 213 105 0.507
H2OH2O water dimer 12 A" 88 131 43 0.673
Na2 Sodium diatomic 1 Σg 158 124 -34 1.274
H2POH Phosphinous acid 9 A" 375 216 -159 1.734
AsN Arsenic mononitride 1 Σ 1058 704 -354 1.502
CHFCl Chlorofluoromethyl radical 6 A 540 370 -170 1.461
BrONO2 Bromine nitrate 2 A' 1288 998 -290 1.291
BrONO2 Bromine nitrate 8 A" 728 575 -153 1.267
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
NH2NN+ hydrazoic acid, protonated 6 A' 489 78 -411 6.230
H2CNCN cyanamide, methylene 3 A' 2208 2958 750 0.746
H2COO Dioxymethyl radical 6 A' 908 583 -325 1.559
NNS Nitrogen sulfide 1 Σ 2048 1402 -646 1.460
SNO Nitrogen oxide sulfide 3 A' 792 543 -249 1.459
ONNO NO dimer 1 A1 1868 1132 -737 1.651
ONNO NO dimer 2 A1 239 463 224 0.517
ONNO NO dimer 3 A1 135 358 223 0.376
ONNO NO dimer 4 torsion A2 117 278 161 0.420
ONNO NO dimer 5 B2 1789 1246 -543 1.435
INO Nitrosyl iodide 1 A' 1785 1300 -485 1.373
INO Nitrosyl iodide 2 A' 216 436 220 0.495
INO Nitrosyl iodide 3 A' 470 194 -276 2.418
SSCl2 Thiothionyl chloride 5 A" 377 280 -97 1.346
ClONO chlorine nitrite 1 A' 1715 1209 -506 1.419
BrONO Bromine nitrite 1 A' 1723 1211 -512 1.423
ONONO Nitrosyl nitrite 1 A1 1740 1153 -587 1.509
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.283
ONONO Nitrosyl nitrite 7 B2 1697 1110 -587 1.529
NSO sulfinyl amidogen 2 A' 1010 760 -250 1.328