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
TPSSh/3-21G
Calculated values were scaled by 0.9688.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 375 | 175 | 0.533 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 513 | -159 | 1.309 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 284 | -98 | 1.344 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 237 | -71 | 1.298 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 528 | -167 | 1.317 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 220 | -113 | 1.515 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 524 | -179 | 1.342 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 373 | -123 | 1.330 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 221 | -73 | 1.332 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 182 | -144 | 1.788 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 257 | -139 | 1.543 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 151 | -111 | 1.733 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 584 | -187 | 1.319 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 293 | -172 | 1.589 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 536 | -151 | 1.282 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 458 | -246 | 1.537 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.531 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 717 | -179 | 1.250 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 556 | -182 | 1.326 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 540 | -138 | 1.255 | |
CH3SCH3+ | dimethyl sulfide cation | 7 | A1 | 284 | 228 | -56 | 1.247 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 85 | -87 | 2.021 | |
CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 367 | -91 | 1.247 | |
CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 353 | -93 | 1.265 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 368 | -108 | 1.292 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.538 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 810 | -341 | 1.422 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2944 | 1483 | 0.496 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3008 | 2044 | 0.320 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 293 | -85 | 1.289 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.879 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 194 | 67 | 0.656 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 227 | -62 | 1.275 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 12 | -48 | 5.035 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 715 | -173 | 1.241 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 732 | -193 | 1.264 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 666 | -172 | 1.258 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 17 | A | 247 | 198 | -49 | 1.248 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 982 | -409 | 1.417 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 761 | 258 | 0.661 | |
C3H6O | Oxetane | 18 | B1 | 90 | 69 | -21 | 1.308 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 940 | -288 | 1.306 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 149 | 88 | 0.410 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 525 | 300 | 0.427 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 716 | -2363 | 4.298 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 177 | -82 | 1.461 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 211 | -84 | 1.395 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 779 | -217 | 1.278 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -187 | -637 | -2.406 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 540 | 203 | 0.625 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 553 | -170 | 1.307 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -84 | -280 | -2.319 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 394 | 137 | 0.651 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.310 | |
CHFClI | fluorochloroiodomethane | 5 | A | 764 | 613 | -151 | 1.246 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 334 | -84 | 1.251 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 604 | -149 | 1.246 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 331 | -116 | 1.352 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 517 | -230 | 1.446 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 706 | -213 | 1.303 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 496 | -154 | 1.310 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 455 | -151 | 1.332 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 413 | -203 | 1.492 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 344 | -181 | 1.526 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 225 | -122 | 1.544 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 441 | 207 | 0.531 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 400 | -170 | 1.426 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 168 | -166 | 1.986 | |
HCCN | cyanomethylene | 4 | Π | 383 | 577 | 194 | 0.664 | |
HCCN | cyanomethylene | 5 | Π | 129 | 334 | 205 | 0.386 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 192 | -277 | 2.439 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 595 | -183 | 1.308 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 524 | -165 | 1.315 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 377 | -156 | 1.413 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 314 | -179 | 1.569 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 226 | -92 | 1.409 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 271 | -158 | 1.584 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 717 | -185 | 1.258 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -263 | -665 | -1.527 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 909 | -242 | 1.266 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 406 | -112 | 1.276 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1053 | -309 | 1.293 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 808 | -257 | 1.319 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 301 | -197 | 1.657 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1070 | -321 | 1.300 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 382 | -148 | 1.388 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 799 | -992 | 2.242 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 447 | -128 | 1.285 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 415 | -118 | 1.285 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 383 | -137 | 1.357 | |
HNO3 | Nitric acid | 7 | A' | 579 | 457 | -122 | 1.267 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 84 | -287 | 4.425 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1380 | -492 | 1.357 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 551 | -299 | 1.542 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 506 | -141 | 1.280 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 370 | -122 | 1.330 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 392 | -140 | 1.359 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 121 | -107 | 1.891 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 267 | -86 | 1.320 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 220 | -56 | 1.252 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 149 | -40 | 1.265 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 335 | -102 | 1.303 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 303 | -102 | 1.338 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 184 | -80 | 1.437 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1452 | -392 | 1.270 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 42 | -30 | 1.707 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 582 | -170 | 1.293 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 178 | -150 | 1.843 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 246 | -82 | 1.332 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 257 | -185 | 1.719 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2160 | -751 | 1.348 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 205 | -52 | 1.252 | |
O3 | Ozone | 2 | A1 | 705 | 541 | -164 | 1.304 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 536 | -254 | 1.474 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 255 | -163 | 1.637 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 606 | -217 | 1.358 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 663 | -282 | 1.425 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 298 | -149 | 1.501 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 691 | -419 | 1.605 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 129 | -31 | 1.243 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1256 | -362 | 1.288 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 712 | -391 | 1.549 | |
NHF2 | difluoramine | 4 | A' | 500 | 390 | -110 | 1.281 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 159 | -106 | 1.662 | |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 423 | -102 | 1.241 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 141 | -67 | 1.476 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 415 | -120 | 1.289 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 192 | 83 | 0.567 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 54 | -58 | 2.076 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -171 | -368 | -1.146 | |
C3 | carbon trimer | 3 | Πu | 63 | 141 | 78 | 0.450 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 656 | -162 | 1.247 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 442 | 161 | 0.636 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 89 | -22 | 1.252 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 61 | -18 | 1.306 | |
H2S2 | Disulfane | 3 | A | 515 | 415 | -99 | 1.239 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 111 | -45 | 1.400 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 376 | -141 | 1.375 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 166 | -47 | 1.287 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 425 | -129 | 1.304 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 217 | -74 | 1.339 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 406 | -118 | 1.290 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 174 | -44 | 1.250 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 126 | -90 | 1.716 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 128 | -33 | 1.257 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1550 | -633 | 1.408 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2145 | 544 | 0.746 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 686 | -176 | 1.256 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 426 | -177 | 1.416 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 270 | -134 | 1.497 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 319 | -185 | 1.581 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 376 | -216 | 1.574 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 270 | -171 | 1.635 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 148 | -125 | 1.838 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 277 | -78 | 1.280 | |
HSSSH | trisulfane | 5 | A' | 240 | 148 | -92 | 1.620 | |
HSSSH | trisulfane | 8 | A" | 480 | 385 | -95 | 1.247 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 391 | -564 | 2.443 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 113 | -40 | 1.351 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2074 | -875 | 1.422 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2344 | -594 | 1.254 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 423 | 155 | 0.633 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 421 | -112 | 1.266 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1225 | -356 | 1.290 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 452 | -125 | 1.278 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.398 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 248 | -311 | 2.254 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 389 | -273 | 1.700 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 368 | 132 | 0.641 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1091 | -281 | 1.257 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 396 | -176 | 1.443 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 250 | 118 | 0.528 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 793 | -243 | 1.307 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 450 | -150 | 1.334 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1083 | -326 | 1.302 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 348 | -111 | 1.318 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 936 | -230 | 1.246 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 461 | -218 | 1.472 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 267 | -113 | 1.422 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 231 | -261 | 2.131 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 79 | -26 | 1.325 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 543 | -177 | 1.326 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 730 | -183 | 1.251 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 505 | -127 | 1.252 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 538 | -252 | 1.468 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 295 | -179 | 1.608 | |
H2OH2O | water dimer | 6 | A' | 311 | 551 | 240 | 0.564 | |
H2OH2O | water dimer | 7 | A' | 143 | 297 | 154 | 0.481 | |
H2OH2O | water dimer | 8 | A' | 103 | 202 | 99 | 0.511 | |
H2OH2O | water dimer | 10 | A" | 523 | 869 | 346 | 0.602 | |
H2OH2O | water dimer | 11 | A" | 108 | 222 | 114 | 0.486 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 215 | -160 | 1.747 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 828 | -394 | 1.475 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 525 | -169 | 1.322 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 297 | -185 | 1.621 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 173 | -146 | 1.847 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 124 | -100 | 1.801 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 297 | -202 | 1.682 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 226 | -186 | 1.821 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 328 | -212 | 1.648 | |
C5H6 | Propellane | 9 | A2" | 615 | 482 | -133 | 1.276 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2157 | 536 | 0.752 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 310 | -180 | 1.582 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 433 | -360 | 1.832 | |
ONNO | NO dimer | 2 | A1 | 239 | 473 | 233 | 0.506 | |
ONNO | NO dimer | 3 | A1 | 135 | 302 | 168 | 0.445 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 225 | 108 | 0.520 |
ONNO | NO dimer | 5 | B2 | 1789 | 1373 | -416 | 1.303 | |
ONNO | NO dimer | 6 | B2 | 429 | 670 | 241 | 0.641 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1438 | -347 | 1.241 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 498 | 282 | 0.434 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 245 | -225 | 1.917 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 522 | -177 | 1.340 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 173 | 73 | 0.578 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 412 | -140 | 1.339 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 184 | -93 | 1.503 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1370 | -345 | 1.252 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 191 | -79 | 1.416 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1107 | -380 | 1.343 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 109 | -31 | 1.282 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 576 | 196 | 0.660 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 856 | -346 | 1.405 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 541 | -469 | 1.867 |