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
B2PLYP/3-21G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 384 | 184 | 0.521 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 536 | -136 | 1.253 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 304 | -78 | 1.256 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 255 | -53 | 1.210 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 561 | -134 | 1.240 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 232 | -101 | 1.436 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 557 | -146 | 1.263 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 402 | -94 | 1.235 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 243 | -51 | 1.210 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 200 | -126 | 1.627 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 280 | -116 | 1.416 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 165 | -97 | 1.583 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 628 | -143 | 1.228 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 317 | -148 | 1.466 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 543 | -144 | 1.265 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 471 | -233 | 1.495 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.410 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 584 | -154 | 1.263 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 481 | 192 | 0.600 |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 553 | -125 | 1.227 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 99 | -73 | 1.741 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 391 | -85 | 1.218 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 434 | -1008 | 3.323 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 846 | -515 | 1.609 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3072 | 1611 | 0.476 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3138 | 2174 | 0.307 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 314 | -63 | 1.202 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.848 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.356 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 206 | 79 | 0.617 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 19 | -41 | 3.157 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 725 | -163 | 1.226 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 735 | -190 | 1.258 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 223 | -259 | 2.163 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1026 | -365 | 1.355 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1316 | 426 | 0.676 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 771 | 268 | 0.652 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 970 | -258 | 1.267 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 139 | 78 | 0.438 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 496 | 272 | 0.451 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 750 | -2329 | 4.106 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 425 | 130 | 0.694 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 188 | -71 | 1.378 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 234 | -61 | 1.262 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 818 | -178 | 1.217 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -153 | -603 | -2.945 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 552 | 215 | 0.610 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -87 | -283 | -2.235 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 445 | 189 | 0.576 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 286 | -64 | 1.222 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 348 | -70 | 1.201 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 619 | -134 | 1.216 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 345 | -102 | 1.296 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 531 | -216 | 1.406 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 742 | -177 | 1.238 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 496 | -154 | 1.311 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 547 | 175 | 0.680 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 477 | -130 | 1.273 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 454 | -162 | 1.357 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 382 | -143 | 1.374 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 248 | -99 | 1.398 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 447 | 213 | 0.524 |
HCCN | cyanomethylene | 4 | Π | 383 | 585 | 202 | 0.655 | |
HCCN | cyanomethylene | 5 | Π | 129 | 250 | 121 | 0.515 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1488 | -312 | 1.210 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 511 | -104 | 1.205 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 175 | -294 | 2.684 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 631 | -147 | 1.232 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 556 | -133 | 1.240 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 408 | -125 | 1.308 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 343 | -150 | 1.438 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 247 | -71 | 1.285 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 299 | -130 | 1.434 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 749 | -153 | 1.204 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -283 | -685 | -1.420 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 854 | -297 | 1.347 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 405 | -112 | 1.277 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1009 | -352 | 1.349 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 805 | -260 | 1.324 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 298 | -200 | 1.671 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1121 | -270 | 1.241 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 397 | -133 | 1.336 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 957 | -834 | 1.871 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 419 | -101 | 1.241 | |
HNO3 | Nitric acid | 4 | A' | 1325 | 1104 | -221 | 1.200 | |
HNO3 | Nitric acid | 7 | A' | 579 | 482 | -97 | 1.200 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 117 | -254 | 3.174 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1219 | -337 | 1.276 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 948 | -925 | 1.976 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 458 | -96 | 1.209 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 497 | -353 | 1.711 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 399 | -93 | 1.233 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 428 | -104 | 1.243 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 131 | -97 | 1.734 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 334 | -71 | 1.212 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 204 | -60 | 1.296 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1427 | -417 | 1.292 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 43 | -29 | 1.658 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 599 | -153 | 1.255 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 419 | -110 | 1.262 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 195 | -133 | 1.681 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 242 | -86 | 1.357 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 281 | -161 | 1.570 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 212 | -45 | 1.210 | |
O3 | Ozone | 2 | A1 | 705 | 536 | -169 | 1.314 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 510 | -280 | 1.550 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 259 | -159 | 1.611 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 620 | -203 | 1.327 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 691 | -254 | 1.368 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 314 | -134 | 1.425 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 641 | -469 | 1.732 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 133 | -27 | 1.200 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1938 | -406 | 1.210 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1045 | -273 | 1.261 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1076 | -321 | 1.299 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1950 | -412 | 1.211 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 526 | -113 | 1.215 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1556 | 452 | 0.709 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 185 | 76 | 0.590 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 461 | 181 | 0.607 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -41 | 1.578 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -148 | -344 | -1.327 | |
C3 | carbon trimer | 3 | Πu | 63 | 126 | 63 | 0.502 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 229 | -94 | 1.412 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 132 | -28 | 1.216 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 624 | -152 | 1.243 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 416 | 135 | 0.675 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 91 | -20 | 1.222 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 63 | -16 | 1.252 | |
H2S2 | Disulfane | 3 | A | 515 | 421 | -94 | 1.222 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 320 | -98 | 1.305 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 122 | -34 | 1.282 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 314 | -202 | 1.643 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 451 | -109 | 1.243 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 165 | -49 | 1.295 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 363 | -191 | 1.527 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 216 | -75 | 1.347 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 364 | -160 | 1.439 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 167 | -51 | 1.304 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 132 | -84 | 1.636 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1606 | -577 | 1.359 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2223 | 622 | 0.720 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 463 | -139 | 1.300 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 285 | -119 | 1.419 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 354 | -150 | 1.425 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 415 | -177 | 1.427 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 297 | -144 | 1.485 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 161 | -112 | 1.700 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 295 | -60 | 1.203 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 944 | -194 | 1.206 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 867 | -188 | 1.217 | |
HSSSH | trisulfane | 5 | A' | 240 | 152 | -88 | 1.578 | |
HSSSH | trisulfane | 8 | A" | 480 | 399 | -81 | 1.203 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 428 | -95 | 1.221 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 434 | -97 | 1.224 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 444 | -510 | 2.148 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1221 | -280 | 1.229 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 118 | -35 | 1.294 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2455 | -494 | 1.201 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 392 | 124 | 0.684 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 351 | -71 | 1.201 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 422 | -110 | 1.262 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 461 | -116 | 1.252 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 579 | -206 | 1.357 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 253 | -306 | 2.211 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 430 | -232 | 1.539 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 384 | 148 | 0.615 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 395 | -177 | 1.447 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 261 | 129 | 0.505 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 644 | 404 | 0.373 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 816 | -220 | 1.269 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.296 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1136 | -273 | 1.240 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 358 | -101 | 1.283 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 868 | -298 | 1.343 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 472 | -207 | 1.440 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 268 | -112 | 1.420 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 234 | -258 | 2.106 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 526 | -129 | 1.246 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 83 | -22 | 1.271 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 512 | -208 | 1.406 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 641 | -272 | 1.424 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 484 | -148 | 1.307 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 530 | -125 | 1.237 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 634 | -156 | 1.246 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 713 | -185 | 1.260 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 312 | -161 | 1.516 | |
H2OH2O | water dimer | 6 | A' | 311 | 548 | 237 | 0.567 | |
H2OH2O | water dimer | 7 | A' | 143 | 293 | 150 | 0.488 | |
H2OH2O | water dimer | 8 | A' | 103 | 215 | 112 | 0.478 | |
H2OH2O | water dimer | 10 | A" | 523 | 879 | 356 | 0.595 | |
H2OH2O | water dimer | 11 | A" | 108 | 229 | 121 | 0.472 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 968 | -254 | 1.263 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 433 | -261 | 1.604 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 367 | -122 | 1.331 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 275 | -207 | 1.753 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 178 | -141 | 1.796 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 54 | -170 | 4.170 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 310 | -189 | 1.610 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 168 | -244 | 2.446 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 345 | -195 | 1.565 | |
C5H6 | Propellane | 9 | A2" | 615 | 503 | -112 | 1.222 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 1059 | -229 | 1.217 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 391 | -98 | 1.249 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3110 | 902 | 0.710 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2197 | 576 | 0.738 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.466 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 479 | -313 | 1.653 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1424 | -444 | 1.312 | |
ONNO | NO dimer | 2 | A1 | 239 | 447 | 208 | 0.535 | |
ONNO | NO dimer | 3 | A1 | 135 | 316 | 181 | 0.426 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 244 | 127 | 0.479 |
ONNO | NO dimer | 5 | B2 | 1789 | 1306 | -483 | 1.370 | |
ONNO | NO dimer | 6 | B2 | 429 | 669 | 240 | 0.642 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1412 | -373 | 1.264 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 490 | 274 | 0.441 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 235 | -235 | 1.999 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 554 | -145 | 1.263 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 321 | -82 | 1.256 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 185 | 85 | 0.540 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 422 | -130 | 1.307 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 191 | -86 | 1.449 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1352 | -363 | 1.269 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 213 | -57 | 1.269 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1066 | -421 | 1.395 | |
C60 | Buckminsterfullerene | 35 | Hg | 1101 | 1587 | 486 | 0.694 | |
C60 | Buckminsterfullerene | 36 | Hg | 775 | 1428 | 653 | 0.543 | |
C60 | Buckminsterfullerene | 37 | Hg | 711 | 1223 | 512 | 0.582 | |
C60 | Buckminsterfullerene | 38 | Hg | 431 | 1103 | 672 | 0.391 | |
C60 | Buckminsterfullerene | 39 | Hg | 267 | 775 | 508 | 0.345 | |
C60 | Buckminsterfullerene | 43 | Hu | 737 | 1331 | 594 | 0.554 | |
C60 | Buckminsterfullerene | 44 | Hu | 694 | 1207 | 513 | 0.575 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4185 | 491 | 0.883 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 891 | -311 | 1.349 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 543 | -467 | 1.860 |