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 QCISD(T)=FULL/aug-cc-pVDZ
Calculated values were scaled by 0.9701.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 299 99 0.670
C2H6O2S Dimethyl sulfone 20 B1 262 184 -78 1.421
C2H2+ acetylene cation 5 Πu 837 663 -174 1.263
HCN+ hydrogen cyanide cation 3 Π 760 2771 2011 0.274
CH3SCH3+ dimethyl sulfide cation 15 B1 172 135 -37 1.276
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 188 -2772 15.736
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.293
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 627 -819 2.305
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 716 -728 2.017
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1418 692 0.512
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1426 796 0.442
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3004 2753 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3014 2812 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 105 -2905 28.612
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 732 -2278 4.114
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 940 -319 1.339
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3068 2305 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3090 2967 0.040
CHSNH2 thioformamide 12 A" 393 275 -118 1.429
C4H2 Diacetylene 7 Πg 482 -626 -1108 -0.770
C4H2 Diacetylene 8 Πu 630 499 -131 1.262
C4H2 Diacetylene 9 Πu 231 124 -107 1.866
F2CCCF2 tetrafluoroallene 5 B2 2052 684 -1368 3.001
F2CCCF2 tetrafluoroallene 6 B2 1030 543 -487 1.898
F2CCCF2 tetrafluoroallene 7 B2 581 370 -211 1.572
F2CCCF2 tetrafluoroallene 11 E 90 63 -27 1.428
CH2CCH2 allene 1 A1 3015 1037 -1978 2.907
CH2CCH2 allene 8 E 3086 1422 -1664 2.169
C3H6O Oxetane 12 A2 986 795 -191 1.241
C3H6O Oxetane 18 B1 90 -84 -174 -1.068
C3H6O Oxetane 23 B2 1228 980 -248 1.254
C3O2 Carbon suboxide 7 Πu 61 -115 -176 -0.529
HCNO fulminic acid 5 torsion Π 224 -220 -444 -1.018
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 648 -2430 4.748
HCCCl Chloroacetylene 5 Π 326 251 -75 1.299
C6H6 Benzvalene 10 A1 996 732 -264 1.361
H2CS- thioformaldehyde anion 4 B1 450 231 -219 1.944
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 236 -101 1.426
LiOH lithium hydroxide 3 Π 257 389 132 0.660
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.286
CFCl2 dichlorofluoromethyl radical 2 A' 747 603 -144 1.239
C2H- Ethynyl anion 3 Π 505 391 -114 1.291
C2H Ethynyl radical 3 torsion Π 372 101 -270 3.671
CH3 Methyl radical 2 torsion A2" 606 485 -121 1.250
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.561
HCCN cyanomethylene 5 Π 129 -475 -603 -0.272
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
CH2Cl chloromethyl radical 4 B1 402 -138 -540 -2.919
HCP+ Phosphaethyne cation 3 Π 718 579 -139 1.240
NF3 Nitrogen trifluoride 1 A1 1032 603 -429 1.710
NF3 Nitrogen trifluoride 2 A1 647 973 326 0.665
NF3 Nitrogen trifluoride 3 E 907 460 -447 1.973
NF3 Nitrogen trifluoride 4 E 492 852 360 0.577
OClO- Chlorine dioxide anion 2 A1 418 305 -113 1.369
BCl3+ Boron Trichloride cation 3 E' 1104 626 -478 1.763
C3O Tricarbon monoxide 5 Π 109 -76 -185 -1.426
Li2O dilithium oxide 3 Πu 112 193 82 0.578
SiC2 Silicon dicarbide 3 B2 196 -159 -355 -1.234
C3 carbon trimer 3 Πu 63 -179 -242 -0.355
C4 Carbon tetramer 4 Πg 323 -236 -559 -1.369
C4 Carbon tetramer 5 Πu 160 -122 -282 -1.316
S3 Sulfur trimer 2 A1 281 531 250 0.529
SiH2D2 silane-d2 6 B1 2183 1581 -602 1.380
SiH2D2 silane-d2 8 B2 1601 2187 586 0.732
HSSSH trisulfane 5 A' 240 191 -49 1.260
GeF Germanium monofluoride 1 Σ 809 625 -184 1.295
B4H10 Tetraborane(10) 10 A1 827 659 -168 1.255
B4H10 Tetraborane(10) 11 A1 785 547 -238 1.436
B4H10 Tetraborane(10) 12 A1 559 223 -336 2.501
B4H10 Tetraborane(10) 19 A2 662 386 -276 1.714
BH3PH3 borane phosphine 12 E 447 357 -90 1.251
B5H9 pentaborane9 13 B1 240 592 352 0.406
B5H9 pentaborane9 16 B2 1036 766 -270 1.352
B5H9 pentaborane9 18 B2 600 458 -142 1.309
B5H9 pentaborane9 22 E 1409 1047 -362 1.346
OPCl Phosphorus oxychloride 2 A' 308 460 152 0.670
OPCl Phosphorus oxychloride 3 A' 492 278 -214 1.771
H2OH2O water dimer 12 A" 88 129 41 0.682
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.395
H2CNCN cyanamide, methylene 3 A' 2208 2992 784 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2141 520 0.757
SNO Nitrogen oxide sulfide 3 A' 792 484 -308 1.636
ONNO NO dimer 3 A1 135 209 75 0.643
ONNO NO dimer 4 torsion A2 117 203 86 0.576
AlNC Aluminum isocyanide 3 Π 100 76 -24 1.309