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/6-31+G**
Calculated values were scaled by 0.9392.

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 84 -53 1.640
CH3COOH Acetic acid 18 torsion A" 93 64 -29 1.458
CH3OH Methyl alcohol 12 torsion A" 200 303 103 0.659
C6H6 Benzene 8 B2g 703 248 -455 2.830
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 314 100 0.682
C2H4+ Ethylene cation 4 torsion Au 84 -114 -199 -0.735
C2H2 Acetylene 4 Πg 612 449 -163 1.363
HCN+ hydrogen cyanide cation 1 Σ 3050 3723 674 0.819
HCN+ hydrogen cyanide cation 2 Σ 1800 2777 977 0.648
CH3CCH propyne 10 E 328 252 -76 1.303
CHONH2 formamide 12 torsion A" 289 -105 -393 -2.761
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.279
CH3COCl Acetyl Chloride 15 torsion A" 166 122 -44 1.361
C3F8 perfluoropropane 13 A2 276 214 -62 1.292
CH3COOCH3 methyl acetate 27 torsion A" 110 35 -75 3.118
C2Br4 tetrabromoethene 7 B2g 464 935 471 0.496
C13H10 Fluorene 29 A2 566 305 -261 1.859
C13H10 Fluorene 30 A2 430 195 -235 2.211
C13H10 Fluorene 31 A2 270 116 -154 2.332
C13H10 Fluorene 32 A2 129 -187 -316 -0.690
C10H8 naphthalene 12 Au 581 192 -389 3.019
C10H8 naphthalene 13 Au 195 -223 -418 -0.875
C10H8 naphthalene 27 B2g 770 344 -426 2.235
C10H8 naphthalene 28 B2g 461 -810 -1271 -0.569
C10H8 naphthalene 47 B3u 476 370 -106 1.288
C9H8 Indene 40 A" 690 428 -262 1.613
C9H8 Indene 41 A" 549 351 -198 1.565
C9H8 Indene 43 A" 388 181 -207 2.143
C9H8 Indene 44 A" 206 159 -47 1.295
C9H8 Indene 45 A" 189 -444 -633 -0.425
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 405 -290 1.717
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 114 -390 4.424
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -784 -936 -0.194
C6H5CN phenyl cyanide 19 B1 688 439 -249 1.567
C6H5CN phenyl cyanide 20 B1 542 346 -196 1.567
C6H5CN phenyl cyanide 21 B1 372 239 -133 1.557
C6H5CHO benzaldehyde 32 A" 688 385 -303 1.789
C6H5CHO benzaldehyde 34 A" 400 304 -96 1.314
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 256 -431 2.679
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -532 -830 -0.560
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 365 -120 1.327
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 90 -32 1.352
C6H4O2 parabenzoquinone 16 B2g 794 532 -262 1.492
C6H4O2 parabenzoquinone 17 B2g 241 -33 -274 -7.303
C6H4O2 parabenzoquinone 30 B3u 109 76 -33 1.432
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 71 -20 1.283
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.524
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.405
CH3CH2CH2CH3 Butane 36 Bu 271 3015 2744 0.090
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.779
CH2ClCHO chloroacetaldehyde 15 torsion A 27 45 18 0.600
CH2ClCHO chloroacetaldehyde 15 A" 59 141 82 0.417
C6H5Cl chlorobenzene 18 B1 685 405 -280 1.691
C6H5Cl chlorobenzene 19 B1 467 296 -171 1.579
C5H12 Pentane 23 A2 131 99 -32 1.324
CHSNH2 thioformamide 12 A" 393 235 -158 1.669
C3F6 hexafluoropropene 21 A" 60 34 -26 1.785
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 102 -42 1.412
C5H8 Cyclopentene 18 torsion A' 254 177 -77 1.432
C6F6 hexafluorobenzene 7 B2g 719 181 -538 3.968
C6F6 hexafluorobenzene 8 B2g 205 -494 -699 -0.415
NH2CN cyanamide 5 torsion A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 torsion Bg 240 107 -133 2.250
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 985 -406 1.413
C6H5F Fluorobenzene 18 B1 685 465 -220 1.474
C6H5F Fluorobenzene 19 B1 500 359 -141 1.391
CH3CCCH3 2-Butyne 16 E" 371 203 -168 1.829
C3H6O Oxetane 18 B1 90 -105 -195 -0.852
C3O2 Carbon suboxide 7 Πu 61 155 94 0.395
HCNO fulminic acid 5 torsion Π 224 -285 -510 -0.785
C6H4F2 1,4-difluorobenzene 16 B2g 692 418 -274 1.655
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 378 -154 1.407
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 380 -292 1.769
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 150 -283 2.895
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -331 -506 -0.528
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2414 4.629
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
HCCBr bromoacetylene 5 Π 295 430 135 0.686
HCCCl Chloroacetylene 5 Π 326 205 -121 1.593
P(CH3)3 trimethylphosphine 22 E 259 190 -69 1.366
CO+ carbon monoxide cation 1 Σ 2184 2717 534 0.804
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 277 -173 1.626
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 211 -71 1.338
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 164 -173 2.053
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 115 -61 1.527
LiOH lithium hydroxide 3 Π 257 489 232 0.525
NaOH sodium hydroxide 3 torsion Π 300 456 156 0.658
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 313 -143 1.458
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.786
CH2NH+ Methanimine cation 4 A' 1370 1798 428 0.762
CN Cyano radical 1 Σ 2042 2689 646 0.760
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
C2H Ethynyl radical 3 torsion Π 372 757 386 0.491
CH3OO methylperoxy radical 12 torsion A" 170 120 -50 1.418
CH3 Methyl radical 2 torsion A2" 606 447 -160 1.358
CH2OH Hydroxymethyl radical 8 torsion A 482 695 213 0.693
CH2OH Hydroxymethyl radical 9 torsion A 234 428 194 0.547
HCCN cyanomethylene 5 Π 129 -542 -671 -0.238
C6H6 Trimethylenecycopropane 10 A2" 212 160 -52 1.327
C6H6 Trimethylenecycopropane 20 E" 340 245 -95 1.388
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
CH2CHO Vinyloxy radical 10 A" 703 1008 305 0.697
C4H6 Methylenecyclopropane 17 B1 360 245 -115 1.467
CH2Cl chloromethyl radical 4 B1 402 -129 -531 -3.112
HNC+ hydrogen isocyanide cation 2 Σ 2195 2645 450 0.830
SiO2 silicon dioxide 3 Πu 273 203 -69 1.341
BF3+ boron trifluoride cation 5 B2 1791 3392 1601 0.528
O2+ diatomic oxygen cation 1 Σg 1873 1277 -596 1.466
HN3+ Hydrazoic acid cation 2 A' 1850 3190 1340 0.580
FOOF Perfluoroperoxide 3 A 360 244 -116 1.477
FOOF Perfluoroperoxide 4 torsion A 202 127 -75 1.595
BeBr2 Beryllium bromide 3 Πu 207 301 94 0.688
FNO3 Fluorine nitrate 6 A' 455 355 -100 1.282
O3 Ozone 3 B2 1042 2246 1204 0.464
NO Nitric oxide 1 Σ 1876 3600 1724 0.521
NO2 Nitrogen dioxide 3 B2 1618 2193 575 0.738
N2O3 Dinitrogen trioxide 9 torsion A" 63 152 89 0.415
C3O Tricarbon monoxide 5 Π 109 177 68 0.615
AsSe Arsenic monoselenide 1 Σ 280 413 133 0.678
GaO Gallium monoxide 1 Σ 755 534 -222 1.415
NaO2 Sodium superoxide 3 B2 333 1691 1358 0.197
VO Vanadium monoxide 1 Σ 1002 2021 1019 0.496
FO Oxygen monofluoride 1 Σ 1033 2170 1137 0.476
SiC2 Silicon dicarbide 3 B2 196 98 -98 1.997
C3 carbon trimer 3 Πu 63 129 65 0.492
LiO2 Lithium dioxide 3 B2 509 1931 1422 0.264
SiH2D2 silane-d2 6 B1 2183 1604 -579 1.361
SiH2D2 silane-d2 8 B2 1601 2219 618 0.721
PO Phosphorus monoxide 1 Σ 1220 3108 1888 0.393
AlO Aluminum monoxide 1 Σ 965 429 -536 2.250
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.278
FOO Dioxygen monofluoride radical 1 A' 1487 2777 1290 0.535
FOO Dioxygen monofluoride radical 2 A' 579 1184 604 0.489
FOO Dioxygen monofluoride radical 3 A' 376 627 251 0.600
SCN thiocyanato radical 1 Σ 1942 2402 460 0.809
ClOO chloroperoxy radical 2 A' 414 1017 603 0.407
ClOO chloroperoxy radical 3 A' 201 464 262 0.434
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.374
B4H10 Tetraborane(10) 12 A1 559 226 -333 2.470
B4H10 Tetraborane(10) 19 A2 662 419 -243 1.579
B4H10 Tetraborane(10) 36 B2 236 363 127 0.651
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 781 -255 1.326
B5H9 pentaborane9 22 E 1409 1063 -346 1.325
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.656
OPCl Phosphorus oxychloride 3 A' 492 284 -208 1.730
NCO isocyanato radical 1 Σ 1921 2351 430 0.817
H2POH Phosphinous acid 9 A" 375 262 -113 1.430
Mg2 Magnesium diatomic 1 Σg 48 325 277 0.147
ClOF3 Chlorine trifluoride oxide 5 A' 319 245 -74 1.301
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.390
ZnCH3 Zinc monomethyl 6 E 315 612 297 0.515
H2CNCN cyanamide, methylene 3 A' 2208 2987 779 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2047 426 0.792
SNO Nitrogen oxide sulfide 3 A' 792 509 -283 1.556
ONNO NO dimer 3 A1 135 288 153 0.468
ONNO NO dimer 4 torsion A2 117 253 136 0.463
SSCl2 Thiothionyl chloride 5 A" 377 290 -87 1.298
AlNC Aluminum isocyanide 3 Π 100 159 59 0.631
ClONO chlorine nitrite 4 A' 406 266 -140 1.527
BrONO Bromine nitrite 4 A' 391 294 -97 1.329
ONONO Nitrosyl nitrite 9 B2 380 -27 -407 -14.247