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 CCD/TZVP
Calculated values were scaled by 0.948.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 314 114 0.637
C2H2 Acetylene 4 Πg 612 360 -252 1.701
HCN+ hydrogen cyanide cation 2 Σ 1800 2661 861 0.676
CH3CCH propyne 10 E 328 182 -146 1.801
CHONH2 formamide 12 torsion A" 289 -320 -608 -0.903
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 126 -49 1.393
CH3SCH3+ dimethyl sulfide cation 15 B1 172 129 -43 1.338
CHF3 Methane, trifluoro- 1 A1 3036 2036 -1000 1.491
CHF3 Methane, trifluoro- 2 A1 1117 578 -539 1.933
CHF3 Methane, trifluoro- 3 A1 700 -229 -929 -3.062
CHF3 Methane, trifluoro- 5 E 1152 740 -412 1.558
CHF3 Methane, trifluoro- 6 E 507 -1141 -1648 -0.445
C10H8 naphthalene 10 Au 970 706 -264 1.374
C10H8 naphthalene 11 Au 841 625 -216 1.346
C10H8 naphthalene 12 Au 581 140 -441 4.152
C10H8 naphthalene 13 Au 195 -1321 -1516 -0.148
C10H8 naphthalene 14 B1g 943 693 -250 1.360
C10H8 naphthalene 16 B1g 386 41 -345 9.335
C10H8 naphthalene 25 B2g 980 738 -242 1.328
C10H8 naphthalene 26 B2g 876 609 -267 1.438
C10H8 naphthalene 27 B2g 770 -483 -1253 -1.593
C10H8 naphthalene 28 B2g 461 -2176 -2637 -0.212
C10H8 naphthalene 45 B3u 958 718 -240 1.335
C10H8 naphthalene 46 B3u 782 581 -201 1.345
C10H8 naphthalene 47 B3u 476 124 -352 3.853
C10H8 naphthalene 48 B3u 176 -410 -586 -0.429
C9H8 Indene 36 A" 917 690 -227 1.329
C9H8 Indene 37 A" 854 669 -185 1.276
C9H8 Indene 40 A" 690 332 -358 2.079
C9H8 Indene 41 A" 549 194 -354 2.824
C9H8 Indene 42 A" 415 160 -254 2.585
C9H8 Indene 43 A" 388 126 -262 3.087
C9H8 Indene 44 A" 206 -184 -390 -1.122
C9H8 Indene 45 A" 189 -1258 -1446 -0.150
C6H4Cl2 1,2-dichlorobenzene 12 A2 975 730 -245 1.336
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 256 -439 2.714
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 98 -406 5.130
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -1457 -1609 -0.104
C6H4Cl2 1,2-dichlorobenzene 17 B1 940 689 -251 1.364
C6H4Cl2 1,2-dichlorobenzene 19 B1 435 269 -166 1.616
C6H4Cl2 1,2-dichlorobenzene 20 B1 239 177 -62 1.352
C6H5CHO benzaldehyde 27 A" 996 766 -230 1.300
C6H5CHO benzaldehyde 28 A" 978 732 -246 1.336
C6H5CHO benzaldehyde 29 A" 918 698 -220 1.315
C6H5CHO benzaldehyde 30 A" 852 651 -201 1.310
C6H5CHO benzaldehyde 32 A" 688 187 -501 3.680
C6H5CHO benzaldehyde 33 A" 450 136 -314 3.313
C6H5CHO benzaldehyde 34 A" 400 84 -316 4.785
C6H5CHO benzaldehyde 35 A" 217 -162 -379 -1.341
C6H5CHO benzaldehyde 36 torsion A" 111 -1567 -1678 -0.071
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 693 -258 1.373
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 235 -170 1.723
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 262 -425 2.624
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1325 -1623 -0.225
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 312 -173 1.557
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 86 -36 1.414
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.525
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2980 2709 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 190 -2770 15.551
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 242 -2718 12.253
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 640 -806 2.258
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 747 -697 1.932
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1437 711 0.505
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1442 812 0.437
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2988 2737 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2998 2796 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.962
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 748 -2262 4.022
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 958 -301 1.314
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3046 2283 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3069 2946 0.040
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.645
C4H5N Pyrrole 10 A2 864 665 -199 1.300
C4H5N Pyrrole 12 A2 614 -133 -747 -4.608
C4H5N Pyrrole 16 B1 475 177 -297 2.678
CHSNH2 thioformamide 12 A" 393 -144 -537 -2.723
C3F6 hexafluoropropene 21 A" 60 34 -26 1.761
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 71 -73 2.015
C4H4Se selenophene 9 A2 915 704 -211 1.299
C4H4Se selenophene 11 A2 535 353 -182 1.514
C3H4N2 1H-Imidazole 21 A" 539 280 -259 1.926
CH2N4 1H-Tetrazole 15 A" 578 455 -123 1.271
C4H2 Diacetylene 7 Πg 482 307 -175 1.572
C4H2 Diacetylene 9 Πu 231 180 -51 1.286
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.381
C3H6O Oxetane 18 B1 90 -37 -126 -2.450
C3O2 Carbon suboxide 7 Πu 61 -163 -224 -0.374
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 353 -179 1.505
C6H4Cl2 1,3-dichlorobenzene 14 A2 212 162 -50 1.305
C6H4Cl2 1,3-dichlorobenzene 15 B1 964 745 -219 1.294
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 266 -406 2.526
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 146 -287 2.963
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -1304 -1479 -0.134
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 658 -2420 4.676
HCCCl Chloroacetylene 5 Π 326 218 -108 1.493
P(CH3)3 trimethylphosphine 22 E 259 172 -87 1.504
CO+ carbon monoxide cation 1 Σ 2184 2605 421 0.838
C6H6 Benzvalene 10 A1 996 748 -248 1.332
CH3PHCH3 dimethylphosphine 24 A" 184 132 -52 1.392
H2CS- thioformaldehyde anion 4 B1 450 140 -310 3.205
CH2CHSH Ethenethiol 13 A" 972 749 -223 1.297
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 189 -148 1.783
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 121 -55 1.450
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.275
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 288 -168 1.584
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 80 -91 2.139
CN Cyano radical 1 Σ 2042 2536 494 0.805
C2H Ethynyl radical 2 Σ 1841 2264 423 0.813
C2H Ethynyl radical 3 torsion Π 372 709 337 0.524
CH3 Methyl radical 2 torsion A2" 606 441 -165 1.374
CNN Diazocarbene 3 Π 396 300 -96 1.319
CH2OH Hydroxymethyl radical 9 torsion A 234 415 181 0.564
HCCN cyanomethylene 5 Π 129 -515 -644 -0.250
C6H6 Trimethylenecycopropane 9 A2" 885 698 -187 1.267
C6H6 Trimethylenecycopropane 10 A2" 212 115 -97 1.851
C6H6 Trimethylenecycopropane 20 E" 340 118 -222 2.887
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2Cl chloromethyl radical 4 B1 402 -175 -577 -2.296
BF3+ boron trifluoride cation 5 B2 1791 3065 1274 0.584
HN3+ Hydrazoic acid cation 2 A' 1850 2916 1066 0.634
MgF2 Magnesium fluoride 3 Πu 165 129 -36 1.280
NF3 Nitrogen trifluoride 1 A1 1032 648 -384 1.592
NF3 Nitrogen trifluoride 2 A1 647 1032 385 0.627
NF3 Nitrogen trifluoride 3 E 907 494 -413 1.836
NF3 Nitrogen trifluoride 4 E 492 958 466 0.513
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.524
HOCl+ hypochlorous acid cation 3 A' 830 1211 381 0.685
O3 Ozone 3 B2 1042 1605 563 0.649
NO Nitric oxide 1 Σ 1876 2798 922 0.671
NO2 Nitrogen dioxide 1 A1 1318 1785 467 0.738
NO2 Nitrogen dioxide 2 A1 750 592 -158 1.267
NO2 Nitrogen dioxide 3 B2 1618 5757 4139 0.281
N2O4 Dinitrogen tetroxide 4 torsion Au 82 57 -25 1.432
C3O Tricarbon monoxide 5 Π 109 -131 -240 -0.833
AsSe Arsenic monoselenide 1 Σ 280 409 129 0.685
VO Vanadium monoxide 1 Σ 1002 1974 972 0.507
Li2O dilithium oxide 3 Πu 112 84 -27 1.323
SiC2 Silicon dicarbide 3 B2 196 -211 -407 -0.932
C3 carbon trimer 3 Πu 63 -185 -249 -0.342
C4 Carbon tetramer 4 Πg 323 43 -280 7.561
S3 Sulfur trimer 2 A1 281 573 292 0.490
PO Phosphorus monoxide 1 Σ 1220 2847 1627 0.429
BH2NH2 Boranamine 8 B1 670 517 -153 1.297
GeF Germanium monofluoride 1 Σ 809 631 -178 1.282
C5H6N+ Pyridinium 19 B1 667 375 -292 1.778
B4H10 Tetraborane(10) 11 A1 785 542 -243 1.449
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.498
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.656
B4H10 Tetraborane(10) 36 B2 236 340 104 0.694
Cl3- trichloride anion 2 Σu 327 210 -117 1.557
B5H9 pentaborane9 13 B1 240 594 354 0.404
B5H9 pentaborane9 16 B2 1036 783 -253 1.323
B5H9 pentaborane9 18 B2 600 463 -137 1.297
B5H9 pentaborane9 22 E 1409 1069 -340 1.318
CaS Calcium sulfide 1 Σ 459 305 -154 1.506
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.647
H2OH2O water dimer 8 A' 103 153 50 0.672
F3- trifluoride anion 2 Σu 550 196 -354 2.811
H2POH Phosphinous acid 9 A" 375 253 -122 1.484
Mg2 Magnesium diatomic 1 Σg 48 11 -37 4.404
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2238 617 0.724
H2COO Dioxymethyl radical 6 A' 908 712 -196 1.275
SNO Nitrogen oxide sulfide 1 A' 1527 500 -1027 3.056
ONNO NO dimer 2 A1 239 344 105 0.696
ONNO NO dimer 3 A1 135 308 173 0.437
ONNO NO dimer 4 torsion A2 117 197 80 0.594
ONNO NO dimer 6 B2 429 702 273 0.612
NSO sulfinyl amidogen 2 A' 1010 728 -282 1.387