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 B97D3/6-31+G**
Calculated values were scaled by 0.9828.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.286
C4H10O Ethoxy ethane 20 A2 137 92 -45 1.486
C4H10O Ethoxy ethane 28 B1 126 103 -23 1.228
CH3CONH2 Acetamide 20 A 259 169 -89 1.528
CH3COOH Acetic acid 18 torsion A" 93 45 -48 2.067
CH3OH Methyl alcohol 12 torsion A" 200 311 111 0.644
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.264
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 306 92 0.700
C2H4+ Ethylene cation 4 torsion Au 84 -581 -665 -0.145
CHONH2 formamide 12 torsion A" 289 227 -62 1.271
CH3SCH3+ dimethyl sulfide cation 15 B1 172 115 -57 1.499
CH3COCl Acetyl Chloride 15 torsion A" 166 116 -50 1.433
C3F8 perfluoropropane 13 A2 276 217 -59 1.271
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.293
CH3COCH2CH3 2-Butanone 32 torsion A" 106 85 -21 1.248
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -67 -154 -1.295
CH3COOCH3 methyl acetate 27 torsion A" 110 -45 -155 -2.440
C2Br4 tetrabromoethene 7 B2g 464 982 518 0.472
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 95 -27 1.287
C6H4O2 parabenzoquinone 30 B3u 109 87 -21 1.247
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 71 -20 1.289
C3H6O 2-Propen-1-ol 24 A 188 107 -82 1.765
CH2ClCHO chloroacetaldehyde 15 torsion A 27 10 -17 2.835
CH2ClCHO chloroacetaldehyde 15 A" 59 164 105 0.360
C5H12 Pentane 23 A2 131 102 -29 1.290
C3H2N2 Malononitrile 6 A1 167 135 -32 1.233
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 153 -40 1.261
C3F6 hexafluoropropene 21 A" 60 14 -46 4.297
C2Cl4 Tetrachloroethylene 4 Au 110 88 -22 1.245
C5H8 Cyclopentene 18 torsion A' 254 140 -114 1.808
C2H4O3 trioxolane124 21 B 193 157 -36 1.228
C4H4N2 Pyridazine 13 A2 421 344 -77 1.223
C2H2N4 sym-tetrazine 18 B3u 254 150 -104 1.689
C4H6O2 2,3-Butanedione 9 Ag 614 492 -122 1.248
C4H6O2 2,3-Butanedione 16 torsion Au 48 34 -14 1.411
C4H6O2 2,3-Butanedione 21 torsion Bg 240 108 -132 2.227
CH(CN)3 tricyanomethane 12 E 149 122 -27 1.221
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 967 -424 1.438
F2CCCF2 tetrafluoroallene 11 E 90 69 -21 1.302
C5H12 Propane, 2,2-dimethyl- 12 T1 203 313 110 0.649
C2H3NO3 Oxamic acid 3 A' 2600 3475 875 0.748
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.263
C2H3NO3 Oxamic acid 16 A" 984 783 -201 1.257
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.250
C2H3NO3 Oxamic acid 18 A" 745 609 -136 1.222
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.856
C3H6O Oxetane 18 B1 90 -21 -111 -4.210
C3H6O Oxetane 23 B2 1228 979 -249 1.255
C3O2 Carbon suboxide 7 Πu 61 160 99 0.382
HCNO fulminic acid 5 torsion Π 224 -166 -391 -1.347
CH3OC2H5 Ethane, methoxy- 29 A" 248 199 -49 1.245
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 657 -2421 4.683
C5H8 1,4-Pentadiene 16 A 137 292 155 0.470
C5H8 1,4-Pentadiene 17 torsion A 102 77 -25 1.316
C5H8 1,4-Pentadiene 17 torsion A 102 77 -25 1.316
C5H8 1,4-Pentadiene 31 B 721 585 -136 1.232
C5H8 1,4-Pentadiene 33 torsion B 331 94 -237 3.531
HCCBr bromoacetylene 5 Π 295 445 150 0.662
CH3ONO Methyl nitrite 15 torsion A" 186 151 -35 1.229
C6H6 Benzvalene 10 A1 996 741 -255 1.344
C2F2 difluoroacetylene 4 Πg 270 195 -75 1.385
C6H10 2-Hexyne 25 A' 115 92 -23 1.255
C6H10 2-Hexyne 41 A" 88 70 -18 1.264
C3H7N Cyclopropylamine 12 A' 989 808 -181 1.224
H2CS- thioformaldehyde anion 4 B1 450 204 -246 2.204
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 236 -101 1.427
NaOH sodium hydroxide 3 torsion Π 300 185 -115 1.621
CFCl2 dichlorofluoromethyl radical 2 A' 747 563 -184 1.326
C2H Ethynyl radical 3 torsion Π 372 1065 694 0.349
CH3OO methylperoxy radical 12 torsion A" 170 128 -42 1.330
CH2OH Hydroxymethyl radical 9 torsion A 234 424 190 0.551
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.307
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.819
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 95 -263 3.751
HCCN cyanomethylene 5 Π 129 -284 -413 -0.454
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.352
CH2Cl chloromethyl radical 4 B1 402 129 -273 3.125
HNC+ hydrogen isocyanide cation 3 Π 578 457 -120 1.263
C2Cl2 dichloroacetylene 4 Πg 333 179 -154 1.856
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.361
HClO4 perchloric acid 7 A' 548 436 -112 1.257
HClO4 perchloric acid 8 A' 405 329 -76 1.230
HClO4 perchloric acid 11 A" 408 333 -75 1.223
ClFO3 Perchloryl fluoride 3 A1 549 437 -112 1.256
ClFO3 Perchloryl fluoride 6 E 405 315 -90 1.285
BF3+ boron trifluoride cation 5 B2 1791 1078 -713 1.661
SOCl2 thionyl chloride 4 A' 194 155 -39 1.255
F2SO Thionyl Fluoride 4 A' 378 298 -80 1.269
SF4 Sulfur tetrafluoride 3 A1 532 434 -98 1.227
SF4 Sulfur tetrafluoride 4 A1 228 182 -46 1.251
SF4 Sulfur tetrafluoride 7 B1 353 282 -71 1.250
BeBr2 Beryllium bromide 3 Πu 207 301 94 0.687
BrF3 Bromine trifluoride 3 A1 242 185 -57 1.307
BrF3 Bromine trifluoride 6 B2 350 283 -67 1.235
BrF5 bromine pentafluoride 3 A1 369 279 -90 1.324
BrF5 bromine pentafluoride 8 E 415 333 -82 1.248
Cl2O Dichlorine monoxide 3 B2 686 518 -168 1.324
SO2Cl2 Sulfuryl chloride 3 A1 408 327 -81 1.247
SO2Cl2 Sulfuryl chloride 7 B1 388 316 -72 1.230
ZnCl Zinc monochloride 1 Σ 388 304 -84 1.275
ClSSCl Disulfur dichloride 2 A 466 366 -100 1.274
ClSSCl Disulfur dichloride 5 B 461 350 -111 1.318
NCl3 nitrogen trichloride 3 E 642 478 -164 1.343
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.256
OClO- Chlorine dioxide anion 2 A1 418 310 -108 1.349
BCl3+ Boron Trichloride cation 3 E' 1104 813 -291 1.358
S8 Octasulfur 3 B1 411 274 -137 1.498
S8 Octasulfur 10 E3 437 329 -108 1.329
N2O4 Dinitrogen tetroxide 9 B2u 265 177 -88 1.496
N2O3 Dinitrogen trioxide 9 torsion A" 63 123 60 0.510
SCl2 Sulfur dichloride 3 B2 535 433 -102 1.236
SF5 Sulfur pentafluoride 3 A1 554 425 -129 1.302
SF5 Sulfur pentafluoride 8 E 525 420 -104 1.248
SF5 Sulfur pentafluoride 9 E 387 293 -94 1.322
C3O Tricarbon monoxide 5 Π 109 185 76 0.591
Li2O dilithium oxide 3 Πu 112 89 -23 1.257
C2 Carbon diatomic 1 Σg 1827 1062 -765 1.720
SiC2 Silicon dicarbide 3 B2 196 59 -137 3.312
C3 carbon trimer 3 Πu 63 129 66 0.492
ClOOCl Dichlorine dioxide 1 A 750 1144 394 0.656
ClOOCl Dichlorine dioxide 5 B 653 505 -148 1.292
ClOOCl Dichlorine dioxide 6 B 419 323 -95 1.294
S3- Sulfur trimer anion 3 B2 594 487 -108 1.221
S3 Sulfur trimer 2 A1 281 540 259 0.520
SeF4 Selenium tetrafluoride 7 B1 250 188 -62 1.332
SF5Cl sulfur chloropentafluoride 4 A1 404 325 -79 1.244
HSSSH trisulfane 5 A' 240 191 -49 1.258
ClONO2 Chlorine nitrate 7 A' 273 213 -60 1.283
H2O3 Hydrogen trioxide 8 B 776 634 -142 1.224
GeF Germanium monofluoride 1 Σ 809 630 -180 1.285
Cl3- trichloride anion 2 Σu 327 258 -69 1.266
B5H9 pentaborane9 13 B1 240 607 367 0.395
B5H9 pentaborane9 16 B2 1036 772 -264 1.341
B5H9 pentaborane9 18 B2 600 475 -125 1.263
B5H9 pentaborane9 22 E 1409 1045 -364 1.348
CaS Calcium sulfide 1 Σ 459 371 -87 1.235
OPCl Phosphorus oxychloride 2 A' 308 449 141 0.686
OPCl Phosphorus oxychloride 3 A' 492 277 -215 1.777
BrOBr Bromine oxide 3 B2 629 510 -119 1.233
H2OH2O water dimer 8 A' 103 159 56 0.646
H2OH2O water dimer 11 A" 108 170 62 0.634
H2OH2O water dimer 12 A" 88 141 53 0.624
F3- trifluoride anion 1 Σg 461 367 -94 1.255
F3- trifluoride anion 2 Σu 550 436 -114 1.263
H2POH Phosphinous acid 9 A" 375 241 -134 1.555
Mg2 Magnesium diatomic 1 Σg 48 96 48 0.500
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.399
ClS2 Sulfur chloride 2 A' 450 347 -103 1.296
BrONO2 Bromine nitrate 5 A' 564 459 -105 1.228
ZnCH3 Zinc monomethyl 3 A1 445 330 -115 1.350
ZnCH3 Zinc monomethyl 6 E 315 574 259 0.549
NH2NN+ hydrazoic acid, protonated 6 A' 489 208 -281 2.352
H2CNCN cyanamide, methylene 3 A' 2208 2976 768 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2178 557 0.744
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.455
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.589
SSCl2 Thiothionyl chloride 5 A" 377 302 -75 1.248
AlNC Aluminum isocyanide 3 Π 100 144 44 0.696
ZnCN Zinc monocyanide 2 Σ 418 332 -86 1.259
BrONO Bromine nitrite 4 A' 420 315 -105 1.332
HSO3 Hydroxysulfonyl radical 3 A 1296 1039 -257 1.247
ZnCH2 Zinc methylene 3 A1 514 404 -110 1.271
ONONO Nitrosyl nitrite 9 B2 380 307 -73 1.238