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
M06-2X/6-311+G(3df,2p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 225 | 80 | 0.645 |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 199 | -41 | 1.208 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 98 | -39 | 1.398 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 168 | -91 | 1.541 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 315 | 101 | 0.679 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -329 | -413 | -0.256 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 229 | -47 | 1.206 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 22 | A' | 196 | 296 | 100 | 0.663 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 32 | A" | 153 | 229 | 76 | 0.669 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -15 | -102 | -5.774 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 53 | -57 | 2.061 |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -20 | 1.230 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 228 | -49 | 1.214 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -76 | 1.672 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 52 | 25 | 0.522 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 173 | 114 | 0.342 | |
C5H12 | Pentane | 23 | A2 | 131 | 105 | -26 | 1.244 | |
C4H8O | Furan, tetrahydro- | 33 | B | 137 | 70 | -67 | 1.967 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 42 | -18 | 1.414 | |
CH2ClCH2CH2Cl | 1,3-dichloropropane | 14 | A | 69 | 54 | -15 | 1.270 | |
C2H2N2S | 1,3,4-Thiadiazole | 6 | A1 | 894 | 638 | -256 | 1.402 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 599 | 191 | 0.681 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 141 | -99 | 1.708 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1055 | -336 | 1.319 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1279 | 389 | 0.696 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 292 | 89 | 0.694 | |
C3H6O | Oxetane | 18 | B1 | 90 | -48 | -138 | -1.877 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -52 | -113 | -1.166 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 403 | 179 | 0.556 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 696 | -2383 | 4.422 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 304 | 167 | 0.451 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 85 | -17 | 1.206 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 85 | -17 | 1.206 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 100 | -231 | 3.311 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 214 | -45 | 1.210 | |
HCCCHO | 2-propynal | 9 | A' | 261 | 216 | -45 | 1.208 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 97 | -20 | 1.205 |
C6H6 | Benzvalene | 10 | A1 | 996 | 783 | -213 | 1.272 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 430 | 160 | 0.628 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 325 | -125 | 1.384 | |
NaOH | sodium hydroxide | 1 | Σ | 3637 | 4042 | 405 | 0.900 | |
Si2H6 | disilane | 7 | Eg | 2155 | 952 | -1203 | 2.264 | |
Si2H6 | disilane | 8 | Eg | 929 | 638 | -291 | 1.456 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 618 | -129 | 1.208 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 538 | 167 | 0.690 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 971 | 421 | 0.566 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 449 | -157 | 1.350 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 413 | 179 | 0.566 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 902 | -234 | 1.260 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 148 | -116 | 1.786 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 101 | -257 | 3.542 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 355 | 112 | 0.685 | |
HCCN | cyanomethylene | 5 | Π | 129 | -336 | -465 | -0.384 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 2454 | -982 | 1.400 | |
HO2 | Hydroperoxy radical | 3 | A' | 1098 | 840 | -257 | 1.306 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 306 | 116 | 0.621 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 300 | -60 | 1.201 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -47 | -449 | -8.513 | |
C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 511 | 193 | 0.622 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 539 | 179 | 0.668 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 931 | 317 | 0.659 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.959 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 3429 | 518 | 0.849 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 703 | -401 | 1.571 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 150 | 87 | 0.419 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 99 | -97 | 1.985 | |
C3 | carbon trimer | 3 | Πu | 63 | -82 | -146 | -0.770 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 647 | 366 | 0.434 | |
Fe(CO)5 | Iron pentacarbonyl | 4 | A1' | 413 | 317 | -96 | 1.303 | |
Fe(CO)5 | Iron pentacarbonyl | 12 | E' | 543 | 432 | -110 | 1.255 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 47 | -27 | 1.571 | |
B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 87 | -17 | 1.200 | |
BH+ | boron monohydride cation | 1 | Σ | 2153 | 2562 | 409 | 0.840 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1660 | -523 | 1.315 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2297 | 696 | 0.697 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3091 | 539 | 0.826 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 668 | -142 | 1.212 | |
H3S+ | Sulfonium cation | 1 | A1 | 2521 | 1050 | -1471 | 2.401 | |
H3S+ | Sulfonium cation | 3 | E | 2526 | 1231 | -1294 | 2.051 | |
B4H10 | Tetraborane(10) | 1 | A1 | 2570 | 241 | -2329 | 10.648 | |
B4H10 | Tetraborane(10) | 5 | A1 | 1444 | 591 | -853 | 2.445 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 694 | -451 | 1.649 | |
B4H10 | Tetraborane(10) | 13 | A2 | 2150 | 921 | -1229 | 2.335 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 1086 | 424 | 0.610 | |
B4H10 | Tetraborane(10) | 20 | B1 | 2570 | 1106 | -1464 | 2.324 | |
B4H10 | Tetraborane(10) | 25 | B1 | 846 | 1543 | 697 | 0.548 | |
B4H10 | Tetraborane(10) | 31 | B2 | 1388 | 2633 | 1245 | 0.527 | |
B4H10 | Tetraborane(10) | 34 | B2 | 898 | 2724 | 1826 | 0.330 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 396 | -976 | 3.461 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 1476 | 1110 | 0.248 | |
BH3PH3 | borane phosphine | 4 | A1 | 978 | 533 | -445 | 1.833 | |
BH3PH3 | borane phosphine | 8 | E | 2408 | 1144 | -1264 | 2.105 | |
BH3PH3 | borane phosphine | 11 | E | 826 | 2528 | 1702 | 0.327 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 2587 | 2140 | 0.173 | |
AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 780 | -847 | 2.086 | |
AlH4- | Aluminum tetrahydride anion | 4 | T2 | 771 | 1671 | 900 | 0.461 | |
B5H9 | pentaborane9 | 20 | E | 1800 | 1081 | -719 | 1.665 | |
B5H9 | pentaborane9 | 24 | E | 892 | 1989 | 1097 | 0.448 | |
B5H9 | pentaborane9 | 26 | E | 618 | 2751 | 2133 | 0.225 | |
HOCH | hydroxycarbene | 2 | A' | 2703 | 1227 | -1476 | 2.203 | |
HOCH | hydroxycarbene | 5 | A' | 1183 | 2915 | 1732 | 0.406 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 397 | -769 | 2.936 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 1272 | 892 | 0.299 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 352 | -448 | 2.273 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 906 | 594 | 0.345 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 316 | -947 | 3.994 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 513 | 205 | 0.601 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 1345 | 853 | 0.366 | |
BrOBr | Bromine oxide | 1 | A1 | 533 | 197 | -336 | 2.710 | |
H3AlO3 | Aluminum hydroxide | 7 | E' | 922 | 631 | -290 | 1.460 | |
GeH2- | germylene anion | 1 | A1 | 1670 | 870 | -800 | 1.919 | |
GeH2 | germylene | 1 | A1 | 1856 | 944 | -912 | 1.965 | |
H2POH | Phosphinous acid | 2 | A' | 2305 | 827 | -1478 | 2.787 | |
H2POH | Phosphinous acid | 3 | A' | 1124 | 931 | -193 | 1.207 | |
H2POH | Phosphinous acid | 6 | A' | 797 | 1168 | 371 | 0.682 | |
H3+ | hydrogen trimer cation | 2 | E' | 2521 | 3310 | 788 | 0.762 | |
C4O4-- | squarate dianion | 6 | B1g | 294 | 630 | 336 | 0.467 | |
C4O4-- | squarate dianion | 12 | Eu | 1530 | 1104 | -426 | 1.386 | |
C4O4-- | squarate dianion | 13 | Eu | 1090 | 1558 | 468 | 0.700 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 70 | 22 | 0.684 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 245 | -977 | 4.997 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 350 | -344 | 1.982 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 530 | 211 | 0.602 | |
SF3 | Sulfur trifluoride | 1 | A' | 844 | 151 | -693 | 5.596 | |
HCCOH | ethynol | 1 | A' | 3501 | 431 | -3070 | 8.115 | |
HCCOH | ethynol | 4 | A' | 1232 | 686 | -546 | 1.797 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 415 | -125 | 1.301 | |
NH2NO | Nitrosamide | 4 | A | 1522 | 1147 | -375 | 1.327 | |
NH2NO | Nitrosamide | 6 | A | 1059 | 1590 | 531 | 0.666 | |
C5H6 | Propellane | 11 | E' | 3020 | 1119 | -1901 | 2.699 | |
C5H6 | Propellane | 15 | E' | 529 | 1498 | 969 | 0.353 | |
CH3C(O)OO | acetyl peroxy radical | 3 | A' | 1850 | 350 | -1500 | 5.284 | |
CH3C(O)OO | acetyl peroxy radical | 4 | A' | 1427 | 517 | -910 | 2.762 | |
CH3C(O)OO | acetyl peroxy radical | 6 | A' | 1160 | 585 | -575 | 1.982 | |
CH3C(O)OO | acetyl peroxy radical | 7 | A' | 1106 | 783 | -323 | 1.413 | |
CH3C(O)OO | acetyl peroxy radical | 10 | A' | 545 | 1180 | 635 | 0.462 | |
CH3C(O)OO | acetyl peroxy radical | 11 | A' | 500 | 1285 | 785 | 0.389 | |
CH3C(O)OO | acetyl peroxy radical | 12 | A' | 348 | 1405 | 1057 | 0.248 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 221 | -441 | 2.998 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 683 | 487 | 0.287 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 237 | -1051 | 5.441 | |
BrONO2 | Bromine nitrate | 3 | A' | 806 | 435 | -371 | 1.851 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 3159 | 2844 | 0.100 | |
H2Cl+ | dihydrogen monochloride cation | 1 | A1 | 2643 | 1206 | -1438 | 2.192 | |
ScH3 | Scandium trihydride | 3 | E' | 1488 | 560 | -928 | 2.657 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3096 | 888 | 0.713 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2383 | 762 | 0.680 | |
HCCNH2 | Ethynamine | 2 | A' | 3330 | 464 | -2866 | 7.180 | |
HCCNH2 | Ethynamine | 3 | A' | 2155 | 552 | -1603 | 3.902 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 312 | -851 | 3.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 362 | -128 | 1.354 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 507 | -286 | 1.564 | |
ONNO | NO dimer | 2 | A1 | 239 | 356 | 117 | 0.672 | |
ONNO | NO dimer | 3 | A1 | 135 | 448 | 313 | 0.300 | |
HOSH | hydrogen thioperoxide | 1 | A | 3626 | 495 | -3131 | 7.323 | |
HOSH | hydrogen thioperoxide | 2 | A | 2538 | 817 | -1721 | 3.106 | |
HOSH | hydrogen thioperoxide | 5 | A | 763 | 2679 | 1917 | 0.285 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 3878 | 3433 | 0.115 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 283 | -1432 | 6.066 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 715 | 309 | 0.568 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 918 | 648 | 0.294 | |
NNOH+ | Nitrous Oxide, O-protonated | 1 | A' | 3331 | 474 | -2857 | 7.027 | |
CH3BO | Borane, methyloxo- | 3 | A1 | 1305 | 829 | -476 | 1.575 | |
H2CNCH | methyleneaminomethylene | 3 | A' | 1915 | 787 | -1128 | 2.434 | |
H2CNCH | methyleneaminomethylene | 8 | A' | 474 | 1512 | 1038 | 0.313 | |
BrONO | Bromine nitrite | 2 | A' | 836 | 264 | -572 | 3.168 | |
BrONO | Bromine nitrite | 3 | A' | 587 | 464 | -123 | 1.266 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 715 | 324 | 0.547 | |
BrONO | Bromine nitrite | 1 | A' | 1651 | 234 | -1416 | 7.044 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 726 | 306 | 0.579 | |
HSO3 | Hydroxysulfonyl radical | 1 | A | 3540 | 280 | -3260 | 12.633 | |
HSO3 | Hydroxysulfonyl radical | 2 | A | 1309 | 433 | -876 | 3.021 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 445 | -851 | 2.911 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 551 | -546 | 1.990 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 1122 | 584 | 0.480 | |
ZnCH2 | Zinc methylene | 1 | A1 | 2959 | 503 | -2456 | 5.882 | |
ZnCH2 | Zinc methylene | 6 | B2 | 544 | 3224 | 2680 | 0.169 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 284 | -111 | 1.390 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 1852 | 1147 | 0.380 |