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/TZVP
Calculated values were scaled by 0.9544.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 314 114 0.637
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
C2H2 Acetylene 4 Πg 612 312 -300 1.959
CH3CCH propyne 10 E 328 159 -169 2.069
CHONH2 formamide 12 torsion A" 289 -322 -610 -0.897
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 125 -50 1.402
CH3SCH3+ dimethyl sulfide cation 15 B1 172 128 -44 1.348
C10H8 naphthalene 10 Au 970 710 -260 1.365
C10H8 naphthalene 11 Au 841 634 -207 1.326
C10H8 naphthalene 12 Au 581 142 -439 4.092
C10H8 naphthalene 13 Au 195 -1299 -1494 -0.150
C10H8 naphthalene 14 B1g 943 700 -243 1.347
C10H8 naphthalene 16 B1g 386 89 -297 4.356
C10H8 naphthalene 25 B2g 980 743 -237 1.319
C10H8 naphthalene 26 B2g 876 617 -259 1.420
C10H8 naphthalene 27 B2g 770 -463 -1233 -1.663
C10H8 naphthalene 28 B2g 461 -2146 -2607 -0.215
C10H8 naphthalene 45 B3u 958 724 -234 1.324
C10H8 naphthalene 46 B3u 782 587 -195 1.332
C10H8 naphthalene 47 B3u 476 125 -351 3.800
C10H8 naphthalene 48 B3u 176 -385 -561 -0.457
C9H8 Indene 36 A" 917 697 -220 1.316
C9H8 Indene 37 A" 854 676 -178 1.264
C9H8 Indene 40 A" 690 335 -356 2.063
C9H8 Indene 41 A" 549 202 -347 2.720
C9H8 Indene 42 A" 415 164 -250 2.524
C9H8 Indene 43 A" 388 144 -244 2.693
C9H8 Indene 44 A" 206 -166 -372 -1.242
C9H8 Indene 45 A" 189 -1237 -1425 -0.153
C6H5CHO benzaldehyde 27 A" 996 771 -225 1.292
C6H5CHO benzaldehyde 28 A" 978 738 -240 1.325
C6H5CHO benzaldehyde 29 A" 918 706 -212 1.300
C6H5CHO benzaldehyde 30 A" 852 658 -194 1.296
C6H5CHO benzaldehyde 32 A" 688 191 -497 3.607
C6H5CHO benzaldehyde 33 A" 450 156 -294 2.883
C6H5CHO benzaldehyde 34 A" 400 88 -312 4.543
C6H5CHO benzaldehyde 35 A" 217 -140 -357 -1.553
C6H5CHO benzaldehyde 36 torsion A" 111 -1549 -1660 -0.072
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 697 -254 1.364
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 242 -163 1.672
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 262 -425 2.617
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1315 -1613 -0.227
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 315 -170 1.539
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 87 -35 1.402
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.509
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 2990 2719 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 191 -2769 15.534
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 242 -2718 12.251
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 635 -811 2.276
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 742 -702 1.947
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1444 718 0.503
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1449 819 0.435
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3003 2752 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3012 2810 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.904
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 752 -2258 4.000
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 961 -298 1.310
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3061 2298 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3084 2961 0.040
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.631
C4H5N Pyrrole 10 A2 864 668 -196 1.294
C4H5N Pyrrole 12 A2 614 -96 -710 -6.396
C4H5N Pyrrole 16 B1 475 162 -313 2.937
CHSNH2 thioformamide 12 A" 393 -160 -553 -2.459
C3F6 hexafluoropropene 21 A" 60 34 -26 1.758
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 74 -70 1.950
C3H4N2 1H-Imidazole 21 A" 539 268 -271 2.014
CH2N4 1H-Tetrazole 15 A" 578 439 -139 1.317
C4H2 Diacetylene 7 Πg 482 290 -192 1.660
C4H2 Diacetylene 9 Πu 231 177 -54 1.304
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1009 -382 1.379
C3H6O Oxetane 18 B1 90 -46 -136 -1.936
C3O2 Carbon suboxide 7 Πu 61 -157 -218 -0.389
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.667
HCCBr bromoacetylene 5 Π 295 232 -63 1.273
HCCCl Chloroacetylene 5 Π 326 207 -119 1.577
P(CH3)3 trimethylphosphine 22 E 259 172 -87 1.505
C6H6 Benzvalene 10 A1 996 749 -247 1.329
CH3PHCH3 dimethylphosphine 24 A" 184 131 -53 1.402
H2CS- thioformaldehyde anion 4 B1 450 77 -373 5.808
CH2CHSH Ethenethiol 13 A" 972 750 -222 1.296
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 185 -152 1.823
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 118 -58 1.493
CaO Calcium monoxide 1 Σ 723 501 -221 1.441
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
C3H5 Allyl radical 11 B1 802 608 -193 1.318
CNN Diazocarbene 3 Π 396 298 -98 1.330
CH2OH Hydroxymethyl radical 9 torsion A 234 423 189 0.553
HCCN cyanomethylene 5 Π 129 -527 -656 -0.245
C6H6 Trimethylenecycopropane 10 A2" 212 118 -94 1.791
C6H6 Trimethylenecycopropane 20 E" 340 126 -214 2.697
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2Cl chloromethyl radical 4 B1 402 -169 -571 -2.381
BF3+ boron trifluoride cation 5 B2 1791 803 -988 2.229
MgF2 Magnesium fluoride 3 Πu 165 129 -36 1.281
NF3 Nitrogen trifluoride 1 A1 1032 641 -391 1.610
NF3 Nitrogen trifluoride 2 A1 647 1025 378 0.631
NF3 Nitrogen trifluoride 3 E 907 489 -418 1.856
NF3 Nitrogen trifluoride 4 E 492 939 447 0.524
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.519
OClO- Chlorine dioxide anion 2 A1 418 325 -93 1.285
BCl3+ Boron Trichloride cation 3 E' 1104 732 -372 1.507
N2O4 Dinitrogen tetroxide 4 torsion Au 82 56 -26 1.453
C3O Tricarbon monoxide 5 Π 109 -122 -231 -0.895
Li2O dilithium oxide 3 Πu 112 77 -35 1.454
SiC2 Silicon dicarbide 3 B2 196 -160 -356 -1.229
C3 carbon trimer 3 Πu 63 -192 -255 -0.330
C4 Carbon tetramer 4 Πg 323 -206 -529 -1.567
C4 Carbon tetramer 5 Πu 160 121 -39 1.327
S3 Sulfur trimer 2 A1 281 565 284 0.497
SiHF3 trifluorosilane 6 E 306 795 489 0.385
Br3- tribromide anion 2 Σu 214 170 -44 1.262
BH2NH2 Boranamine 8 B1 670 519 -151 1.292
GeF Germanium monofluoride 1 Σ 809 631 -178 1.283
B4H10 Tetraborane(10) 11 A1 785 542 -243 1.449
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.484
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.652
B4H10 Tetraborane(10) 36 B2 236 340 104 0.694
Cl3- trichloride anion 2 Σu 327 218 -109 1.501
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 786 -250 1.319
B5H9 pentaborane9 18 B2 600 464 -136 1.293
B5H9 pentaborane9 22 E 1409 1074 -335 1.312
CaS Calcium sulfide 1 Σ 459 308 -150 1.487
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.652
F3- trifluoride anion 2 Σu 550 375 -175 1.469
H2POH Phosphinous acid 9 A" 375 255 -120 1.470
Mg2 Magnesium diatomic 1 Σg 48 10 -38 4.715
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
H2CNCN cyanamide, methylene 3 A' 2208 2988 780 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2226 605 0.728
C2H3NO Nitrosoethylene 11 A' 490 341 -149 1.437
SNO Nitrogen oxide sulfide 1 A' 1527 494 -1033 3.090
ONNO NO dimer 2 A1 239 349 109 0.687
ONNO NO dimer 3 A1 135 306 171 0.440
ONNO NO dimer 4 torsion A2 117 189 72 0.618
ONNO NO dimer 6 B2 429 701 272 0.612