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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 MP4=FULL/cc-pVDZ
Calculated values were scaled by 0.9651.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 338 138 0.592
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
HCN+ hydrogen cyanide cation 1 Σ 3050 3540 490 0.862
HCN+ hydrogen cyanide cation 2 Σ 1800 2737 937 0.658
CHONH2 formamide 12 torsion A" 289 -266 -555 -1.085
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.311
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.245
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.517
CH3CH2CH2CH3 Butane 8 Ag 1151 825 -326 1.395
CH3CH2CH2CH3 Butane 36 Bu 271 3030 2759 0.089
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 190 -2770 15.595
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.174
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 639 -807 2.262
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 739 -705 1.954
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1425 699 0.509
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1433 803 0.440
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3006 2755 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3014 2812 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 113 -2897 26.724
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 736 -2274 4.090
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 942 -317 1.336
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3069 2306 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3091 2968 0.040
CHSNH2 thioformamide 12 A" 393 102 -291 3.853
C3F6 hexafluoropropene 21 A" 60 34 -26 1.747
F2CCCF2 tetrafluoroallene 5 B2 2052 699 -1353 2.937
F2CCCF2 tetrafluoroallene 6 B2 1030 558 -472 1.846
F2CCCF2 tetrafluoroallene 7 B2 581 375 -206 1.549
C3H6O Oxetane 18 B1 90 -51 -141 -1.750
HCNO fulminic acid 5 torsion Π 224 -460 -684 -0.487
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2419 4.669
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.320
CO+ carbon monoxide cation 1 Σ 2184 2632 448 0.830
C6H6 Benzvalene 10 A1 996 731 -265 1.362
H2CS- thioformaldehyde anion 4 B1 450 -207 -657 -2.170
BeO beryllium oxide 1 Σ 1435 637 -798 2.252
CaO Calcium monoxide 1 Σ 723 2655 1933 0.272
SiF2+ Silicon difluoride cation 2 A1 350 263 -87 1.332
FCO+ Carbonyl fluoride cation 3 Π 650 511 -139 1.272
CH2NH+ Methanimine cation 4 A' 1370 1801 431 0.761
CN Cyano radical 1 Σ 2042 2575 532 0.793
C2H Ethynyl radical 2 Σ 1841 2279 439 0.808
C2H Ethynyl radical 3 torsion Π 372 717 345 0.518
CH3 Methyl radical 2 torsion A2" 606 379 -227 1.598
CH2OH Hydroxymethyl radical 8 torsion A 482 695 213 0.694
CH2OH Hydroxymethyl radical 9 torsion A 234 446 212 0.524
HCCN cyanomethylene 5 Π 129 -431 -560 -0.299
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2Cl chloromethyl radical 4 B1 402 -248 -650 -1.621
SeO2 Selenium dioxide 1 A1 922 739 -183 1.248
SO2 Sulfur dioxide 1 A1 1151 910 -241 1.265
BF3+ boron trifluoride cation 5 B2 1791 2519 728 0.711
HN3+ Hydrazoic acid cation 2 A' 1850 2955 1105 0.626
TiF4 Titanium tetrafluoride 1 A1 712 558 -154 1.275
CaBr2 Calcium dibromide 3 Πu 72 32 -40 2.279
HOCl+ hypochlorous acid cation 3 A' 830 1310 480 0.634
O3 Ozone 3 B2 1042 1487 445 0.701
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.283
NO Nitric oxide 1 Σ 1876 3475 1599 0.540
NO2+ Nitrogen dioxide cation 1 Σg 1397 1025 -372 1.363
C3O Tricarbon monoxide 5 Π 109 166 57 0.656
NaO2 Sodium superoxide 3 B2 333 905 573 0.368
VO Vanadium monoxide 1 Σ 1002 2320 1318 0.432
Li2O dilithium oxide 3 Πu 112 48 -64 2.336
C3 carbon trimer 3 Πu 63 196 133 0.323
TiO Titanium monoxide 1 Σ 1000 1629 629 0.614
S3 Sulfur trimer 2 A1 281 532 251 0.529
TiO2 Titanium dioxide 1 A1 959 315 -644 3.048
SiH3Cl chlorosilane 5 E 954 2219 1265 0.430
KrF2 Krypton difluoride 1 Σg 449 294 -155 1.526
SiH2D2 silane-d2 6 B1 2183 1591 -592 1.372
SiH2D2 silane-d2 8 B2 1601 2201 600 0.727
CrH Chromium hydride 1 Σ 1534 2290 756 0.670
B4H10 Tetraborane(10) 10 A1 827 652 -175 1.268
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.429
B4H10 Tetraborane(10) 12 A1 559 217 -342 2.579
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.654
B4H10 Tetraborane(10) 36 B2 236 343 107 0.688
B5H9 pentaborane9 12 B1 741 585 -156 1.266
B5H9 pentaborane9 14 B2 2610 1640 -970 1.592
B5H9 pentaborane9 16 B2 1036 456 -580 2.272
B5H9 pentaborane9 19 E 2610 1900 -710 1.374
B5H9 pentaborane9 21 E 1634 1040 -594 1.571
B5H9 pentaborane9 22 E 1409 909 -500 1.550
GeO Germanium monoxide 1 Σ 977 410 -567 2.382
OPCl Phosphorus oxychloride 2 A' 308 457 149 0.673
OPCl Phosphorus oxychloride 3 A' 492 275 -217 1.789
S2N2 Disulfur dinitride 1 Ag 913 719 -194 1.270
H2OH2O water dimer 8 A' 103 148 45 0.694
H2OH2O water dimer 11 A" 108 170 62 0.635
F3- trifluoride anion 1 Σg 461 306 -155 1.508
H2POH Phosphinous acid 9 A" 375 236 -139 1.588
AsN Arsenic mononitride 1 Σ 1058 680 -378 1.556
Mg2 Magnesium diatomic 1 Σg 48 19 -29 2.557
ClOF3 Chlorine trifluoride oxide 2 A' 694 540 -154 1.285
ClOF3 Chlorine trifluoride oxide 4 A' 482 377 -105 1.280
ClOF3 Chlorine trifluoride oxide 5 A' 319 243 -76 1.315
ClOF3 Chlorine trifluoride oxide 6 A' 224 173 -51 1.295
ClOF3 Chlorine trifluoride oxide 9 A" 412 309 -103 1.335
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.381
BrONO2 Bromine nitrate 5 A' 564 427 -137 1.320
H2CNCN cyanamide, methylene 3 A' 2208 2993 785 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2063 442 0.786
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.541
ONNO NO dimer 1 A1 1868 277 -1591 6.750
ONNO NO dimer 2 A1 239 66 -174 3.644
ONNO NO dimer 5 B2 1789 -4316 -6105 -0.415
ClONO chlorine nitrite 4 A' 406 288 -118 1.409
ONONO Nitrosyl nitrite 9 B2 380 199 -181 1.914