Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
G4
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 187 | 74 | 0.606 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 192 | -48 | 1.249 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 106 | -31 | 1.289 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 207 | -52 | 1.251 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 321 | 121 | 0.623 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 52 | -25 | 1.489 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 205 | -57 | 1.278 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.380 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 56 | -12 | 1.208 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 220 | -56 | 1.257 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -7 | -94 | -12.219 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 47 | -63 | 2.330 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 75 | -16 | 1.208 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 422 | -1020 | 3.417 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 841 | -310 | 1.369 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3100 | 2829 | 0.087 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.417 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.120 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 628 | -818 | 2.304 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 726 | -718 | 1.988 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 1062 | -222 | 1.209 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1483 | 757 | 0.489 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1488 | 858 | 0.424 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3104 | 2853 | 0.081 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3117 | 2915 | 0.065 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 109 | -2901 | 27.503 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 766 | -2244 | 3.931 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 971 | -288 | 1.297 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3164 | 2401 | 0.241 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3192 | 3069 | 0.039 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 117 | -71 | 1.613 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 64 | 37 | 0.424 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.721 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 134 | -120 | 1.900 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 561 | -158 | 1.283 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 599 | 191 | 0.681 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 110 | -130 | 2.190 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1038 | -353 | 1.340 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1272 | 382 | 0.700 | |
C6H4 | Benzyne | 24 | B2 | 472 | 365 | -107 | 1.293 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 304 | 101 | 0.668 | |
C2H3NO3 | Oxamic acid | 1 | A' | 3340 | 3747 | 407 | 0.891 | |
C2H3NO3 | Oxamic acid | 2 | A' | 3229 | 3744 | 515 | 0.863 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3602 | 1002 | 0.722 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 269 | -59 | 1.219 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 72 | -90 | 2.261 | |
C3H6O | Oxetane | 18 | B1 | 90 | 73 | -16 | 1.222 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 99 | -125 | 2.257 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 692 | -2387 | 4.450 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 297 | 160 | 0.461 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 105 | -226 | 3.162 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 210 | -49 | 1.236 | |
C5H8 | 1,2-Butadiene, 3-methyl- | 23 | B1 | 187 | 268 | 81 | 0.699 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 772 | -224 | 1.290 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -159 | -609 | -2.828 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 944 | -219 | 1.232 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 616 | -293 | 1.476 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | -31 | -94 | -2.052 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 104 | -196 | 2.874 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 276 | -74 | 1.267 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 586 | -161 | 1.275 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -184 | -555 | -2.022 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 815 | 266 | 0.674 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 127 | -43 | 1.340 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 473 | -134 | 1.283 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 443 | 209 | 0.528 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 893 | -243 | 1.273 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 156 | -108 | 1.689 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 105 | -253 | 3.408 |
C6H8 | (Z)-hexa-1,3,5-triene | 35 | B2 | 479 | 688 | 209 | 0.697 | |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 347 | 104 | 0.699 | |
HCCN | cyanomethylene | 5 | Π | 129 | -232 | -361 | -0.555 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.633 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 49 | -353 | 8.253 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 192 | -41 | 1.214 | |
HClO4 | perchloric acid | 12 | A" | 191 | 151 | -40 | 1.262 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 779 | -1012 | 2.298 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 31 | -41 | 2.287 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 811 | -293 | 1.361 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 148 | 85 | 0.426 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 402 | 122 | 0.697 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 116 | -81 | 1.695 | |
C3 | carbon trimer | 3 | Πu | 63 | 172 | 109 | 0.369 | |
SiHF3 | trifluorosilane | 1 | A1 | 2316 | 852 | -1464 | 2.717 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 2347 | 1489 | 0.366 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 837 | 531 | 0.366 | |
HDO | Water-d1 | 2 | A' | 2727 | 3804 | 1077 | 0.717 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 341 | -73 | 1.213 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 120 | -81 | 1.675 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 670 | -157 | 1.234 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 558 | -227 | 1.407 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 210 | -349 | 2.661 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 416 | -246 | 1.593 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.667 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 270 | -57 | 1.211 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 625 | 385 | 0.384 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 809 | -227 | 1.280 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.272 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1085 | -324 | 1.299 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 488 | 180 | 0.631 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.647 | |
H2OH2O | water dimer | 7 | A' | 143 | 216 | 73 | 0.663 | |
H2OH2O | water dimer | 8 | A' | 103 | 154 | 51 | 0.667 | |
H2OH2O | water dimer | 11 | A" | 108 | 169 | 61 | 0.640 | |
H2OH2O | water dimer | 12 | A" | 88 | -32 | -120 | -2.725 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 268 | -107 | 1.401 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 403 | -137 | 1.342 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 331 | -158 | 1.477 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3075 | 867 | 0.718 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2312 | 691 | 0.701 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 507 | -286 | 1.564 | |
ONNO | NO dimer | 2 | A1 | 239 | 412 | 173 | 0.581 | |
ONNO | NO dimer | 3 | A1 | 135 | 319 | 184 | 0.422 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 247 | 130 | 0.473 |
ONNO | NO dimer | 6 | B2 | 429 | 726 | 297 | 0.591 |