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 CCSD(T)=FULL/aug-cc-pVDZ
Calculated values were scaled by 0.9712.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 303 103 0.659
C2H6O2S Dimethyl sulfone 20 B1 262 194 -68 1.351
C2H2 Acetylene 4 Πg 612 365 -247 1.678
C2H2+ acetylene cation 5 Πu 837 664 -173 1.260
CH3CCH propyne 10 E 328 247 -81 1.330
CHONH2 formamide 12 torsion A" 289 32 -257 8.982
CH3SCH3+ dimethyl sulfide cation 15 B1 172 135 -37 1.274
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.525
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.408
CH3CH2CH2CH3 Butane 36 Bu 271 3007 2736 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 189 -2771 15.693
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.271
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 629 -817 2.300
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 717 -727 2.013
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1420 694 0.511
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1428 798 0.441
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3009 2758 0.083
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3018 2816 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 106 -2904 28.500
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 733 -2277 4.108
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 941 -318 1.337
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3073 2310 0.248
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3095 2972 0.040
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.640
CHSNH2 thioformamide 12 A" 393 275 -118 1.431
C4H2 Diacetylene 7 Πg 482 -628 -1110 -0.768
C4H2 Diacetylene 8 Πu 630 502 -128 1.256
C4H2 Diacetylene 9 Πu 231 124 -107 1.861
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 994 -397 1.399
F2CCCF2 tetrafluoroallene 8 E 1248 573 -675 2.179
F2CCCF2 tetrafluoroallene 11 E 90 63 -27 1.420
CH2CCH2 allene 1 A1 3015 1039 -1976 2.902
CH2CCH2 allene 8 E 3086 1425 -1661 2.166
C3H6O Oxetane 12 A2 986 796 -190 1.239
C3H6O Oxetane 18 B1 90 -83 -173 -1.080
C3H6O Oxetane 23 B2 1228 983 -245 1.249
C3O2 Carbon suboxide 7 Πu 61 -117 -178 -0.523
HCNO fulminic acid 5 torsion Π 224 -208 -432 -1.078
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 651 -2428 4.730
HCCCl Chloroacetylene 5 Π 326 253 -73 1.289
P(CH3)3 trimethylphosphine 22 E 259 193 -66 1.345
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 128 -36 1.278
H2CS- thioformaldehyde anion 4 B1 450 239 -211 1.882
LiOH lithium hydroxide 3 Π 257 390 133 0.658
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.279
C2H- Ethynyl anion 3 Π 505 393 -112 1.283
C2H Ethynyl radical 3 torsion Π 372 -101 -473 -3.681
CH3 Methyl radical 2 torsion A2" 606 486 -120 1.247
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.561
HCCN cyanomethylene 5 Π 129 -472 -601 -0.273
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.654
CH2Cl chloromethyl radical 4 B1 402 -142 -544 -2.827
BF3+ boron trifluoride cation 5 B2 1791 525 -1266 3.411
NF3 Nitrogen trifluoride 1 A1 1032 609 -423 1.695
NF3 Nitrogen trifluoride 2 A1 647 982 335 0.659
NF3 Nitrogen trifluoride 3 E 907 463 -444 1.957
NF3 Nitrogen trifluoride 4 E 492 861 369 0.572
N2O Nitrous oxide 1 Σ 2224 2634 410 0.844
N2O Nitrous oxide 3 Π 589 378 -211 1.559
OClO- Chlorine dioxide anion 2 A1 418 314 -104 1.332
NO2 Nitrogen dioxide 2 A1 750 598 -152 1.253
SF5 Sulfur pentafluoride 9 E 387 312 -75 1.242
C3O Tricarbon monoxide 5 Π 109 -72 -181 -1.523
Li2O dilithium oxide 3 Πu 112 195 84 0.571
SiC2 Silicon dicarbide 3 B2 196 -165 -362 -1.189
C3 carbon trimer 3 Πu 63 -176 -239 -0.361
C4 Carbon tetramer 4 Πg 323 -253 -576 -1.275
C4 Carbon tetramer 5 Πu 160 82 -78 1.940
S3 Sulfur trimer 2 A1 281 536 255 0.525
SiH2D2 silane-d2 6 B1 2183 1583 -600 1.379
SiH2D2 silane-d2 8 B2 1601 2189 588 0.731
SF5Cl sulfur chloropentafluoride 11 E 273 896 623 0.305
HSSSH trisulfane 5 A' 240 191 -49 1.256
PO Phosphorus monoxide 1 Σ 1220 3570 2350 0.342
GeF Germanium monofluoride 1 Σ 809 628 -181 1.288
B4H10 Tetraborane(10) 10 A1 827 660 -167 1.253
B4H10 Tetraborane(10) 11 A1 785 548 -237 1.433
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.498
B4H10 Tetraborane(10) 19 A2 662 387 -275 1.711
Cl3- trichloride anion 2 Σu 327 261 -66 1.251
B5H9 pentaborane9 13 B1 240 593 353 0.405
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 459 -141 1.307
B5H9 pentaborane9 22 E 1409 1049 -360 1.344
OPCl Phosphorus oxychloride 2 A' 308 463 155 0.666
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.759
H2OH2O water dimer 12 A" 88 129 41 0.684
F3- trifluoride anion 1 Σg 461 370 -91 1.245
H2POH Phosphinous acid 9 A" 375 249 -126 1.506
Mg2 Magnesium diatomic 1 Σg 48 26 -21 1.808
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.390
H2CNCN cyanamide, methylene 3 A' 2208 2998 790 0.737
H2CNCN cyanamide, methylene 4 A' 1621 2149 528 0.754
SNO Nitrogen oxide sulfide 3 A' 792 489 -303 1.621
ONNO NO dimer 3 A1 135 204 70 0.659
ONNO NO dimer 4 torsion A2 117 202 85 0.580
AlNC Aluminum isocyanide 3 Π 100 77 -23 1.299