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
LSDA/3-21G
Calculated values were scaled by 0.9836.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 397 | 197 | 0.503 |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 563 | -140 | 1.248 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 399 | -97 | 1.244 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 234 | -60 | 1.259 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 187 | -139 | 1.744 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 269 | -127 | 1.473 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 170 | -92 | 1.537 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 622 | -149 | 1.240 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 307 | -158 | 1.513 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | -3269 | -4029 | -0.233 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 523 | 235 | 0.552 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 426 | -1016 | 3.386 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 836 | -315 | 1.377 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2931 | 1470 | 0.499 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3016 | 2745 | 0.090 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 300 | -78 | 1.260 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -81 | 1.749 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 198 | 71 | 0.640 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 227 | -62 | 1.275 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.914 | |
C2H2O4 | Oxalic Acid | 13 | Bu | 3472 | 2920 | -552 | 1.189 | |
HNCNH | diiminomethane | 8 | B | 890 | 715 | -175 | 1.245 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 172 | -38 | 1.220 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -100 | -148 | -0.480 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -98 | -338 | -2.454 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1036 | -355 | 1.343 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 773 | 270 | 0.651 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 284 | 86 | 0.697 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 340 | 137 | 0.597 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3319 | 719 | 0.783 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.297 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 129 | -33 | 1.255 | |
C3H6O | Oxetane | 18 | B1 | 90 | 61 | -28 | 1.462 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 983 | -245 | 1.249 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 151 | 90 | 0.403 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 520 | 296 | 0.431 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -131 | -265 | -1.021 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 675 | -2404 | 4.564 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 303 | 166 | 0.453 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.286 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.286 |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 207 | -88 | 1.422 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 171 | -56 | 1.324 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 128 | -58 | 1.452 |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 191 | -49 | 1.256 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 91 | -26 | 1.281 |
C6H6 | Benzvalene | 10 | A1 | 996 | 770 | -226 | 1.293 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 309 | -141 | 1.455 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 910 | 406 | 0.554 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 696 | 224 | 0.678 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 572 | -150 | 1.262 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 422 | 166 | 0.607 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 211 | -89 | 1.424 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 231 | 87 | 0.623 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.335 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 598 | -160 | 1.267 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 501 | -149 | 1.297 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 133 | -37 | 1.281 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 415 | -200 | 1.482 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 347 | -178 | 1.513 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 220 | -127 | 1.575 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 356 | 122 | 0.656 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 886 | -250 | 1.282 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 163 | -101 | 1.619 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.383 |
C6H8 | (Z)-hexa-1,3,5-triene | 35 | B2 | 479 | 689 | 210 | 0.695 | |
HCCN | cyanomethylene | 4 | Π | 383 | 611 | 228 | 0.627 | |
HCCN | cyanomethylene | 5 | Π | 129 | 383 | 254 | 0.337 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 455 | -118 | 1.258 | |
CCl | carbon monochloride | 1 | Σ | 866 | 687 | -179 | 1.260 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 927 | -224 | 1.242 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 409 | -109 | 1.266 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1075 | -287 | 1.267 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 841 | -224 | 1.266 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 317 | -181 | 1.570 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1118 | -273 | 1.244 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 397 | -133 | 1.335 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 579 | 246 | 0.575 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 774 | -287 | 1.371 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 565 | -150 | 1.266 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 333 | -216 | 1.647 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 946 | -369 | 1.390 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 359 | -230 | 1.642 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 221 | -184 | 1.829 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 136 | -137 | 2.004 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1223 | -568 | 1.465 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 445 | -130 | 1.292 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 413 | -120 | 1.292 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 381 | -139 | 1.365 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 450 | -500 | 2.110 |
H2SO4 | Sulfuric acid | 4 | A | 831 | 679 | -153 | 1.225 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 411 | -138 | 1.335 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 242 | -136 | 1.563 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 158 | -66 | 1.422 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 377 | -181 | 1.478 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 372 | -134 | 1.359 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 182 | -106 | 1.584 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 182 | -106 | 1.584 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 384 | -108 | 1.283 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 234 | -110 | 1.470 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 106 | -88 | 1.837 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 204 | -80 | 1.395 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 181 | -71 | 1.394 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.472 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 30 | -341 | 12.455 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1393 | -480 | 1.344 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 375 | -86 | 1.229 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 974 | -236 | 1.242 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 523 | -124 | 1.237 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 379 | -113 | 1.298 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 382 | -105 | 1.276 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 272 | -72 | 1.266 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 378 | -154 | 1.408 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 124 | -104 | 1.836 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 327 | -85 | 1.261 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 253 | -100 | 1.398 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 376 | -99 | 1.264 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 234 | -63 | 1.267 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 97 | -26 | 1.268 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 252 | -90 | 1.358 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 146 | -96 | 1.658 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 239 | -111 | 1.464 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 397 | -165 | 1.416 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 368 | -183 | 1.498 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 354 | -164 | 1.463 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 321 | -88 | 1.272 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 247 | -143 | 1.578 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 192 | -74 | 1.382 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 230 | -139 | 1.608 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 221 | -91 | 1.411 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 266 | -149 | 1.558 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 159 | -78 | 1.491 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 958 | -247 | 1.258 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 429 | -148 | 1.344 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 275 | -133 | 1.483 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 114 | -104 | 1.919 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 156 | -126 | 1.807 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 410 | -176 | 1.428 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 240 | -148 | 1.619 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1149 | -285 | 1.248 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 213 | -149 | 1.699 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 153 | -49 | 1.321 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 70 | -25 | 1.358 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 167 | -77 | 1.464 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 204 | -50 | 1.245 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 524 | -118 | 1.225 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 366 | -115 | 1.313 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 187 | -79 | 1.419 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 449 | -141 | 1.314 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 251 | -82 | 1.326 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 133 | -54 | 1.403 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 311 | -83 | 1.269 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 221 | -78 | 1.351 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 469 | -123 | 1.263 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 197 | -76 | 1.388 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 58 | -42 | 1.736 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 191 | -91 | 1.477 | |
O3 | Ozone | 2 | A1 | 705 | 559 | -146 | 1.261 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 339 | -79 | 1.232 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 701 | -244 | 1.348 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 316 | -132 | 1.418 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 784 | -326 | 1.416 | |
S8 | Octasulfur | 2 | A1 | 218 | 162 | -56 | 1.343 | |
S8 | Octasulfur | 3 | B1 | 411 | 271 | -140 | 1.514 | |
S8 | Octasulfur | 4 | B2 | 243 | 162 | -81 | 1.499 | |
S8 | Octasulfur | 6 | E1 | 191 | 144 | -47 | 1.326 | |
S8 | Octasulfur | 8 | E2 | 152 | 102 | -50 | 1.488 | |
S8 | Octasulfur | 10 | E3 | 437 | 337 | -100 | 1.297 | |
S8 | Octasulfur | 11 | E3 | 248 | 183 | -65 | 1.355 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 169 | -96 | 1.564 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 350 | 109 | 0.689 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 166 | 103 | 0.380 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 140 | -68 | 1.487 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 432 | -103 | 1.239 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 185 | 76 | 0.589 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 19 | -92 | 5.742 | |
C3 | carbon trimer | 3 | Πu | 63 | -51 | -114 | -1.253 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 454 | 173 | 0.619 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 351 | -105 | 1.298 | |
P2H4 | Diphosphine | 7 | A | 169 | 98 | -71 | 1.717 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 341 | -76 | 1.223 |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 380 | -92 | 1.241 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 361 | -121 | 1.334 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 259 | -77 | 1.295 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 962 | 347 | 0.639 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 344 | -404 | 2.171 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 149 | -52 | 1.347 | |
B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 85 | -19 | 1.224 | |
NH2- | amino anion | 1 | A1 | 3122 | 2595 | -527 | 1.203 | |
NH2- | amino anion | 3 | B2 | 3190 | 2660 | -531 | 1.200 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1192 | -331 | 1.277 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 276 | -79 | 1.285 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 553 | -402 | 1.727 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1756 | -1193 | 1.679 | |
C2H4O4 | Formic acid dimer | 6 | Ag | 1214 | 793 | -421 | 1.531 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 1932 | -1006 | 1.521 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 547 | 279 | 0.490 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 305 | 104 | 0.660 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 673 | -154 | 1.230 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 622 | -163 | 1.262 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 254 | -305 | 2.197 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.637 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 868 | -196 | 1.226 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 367 | 131 | 0.643 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 611 | 371 | 0.392 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.347 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 485 | -115 | 1.237 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.359 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 472 | -207 | 1.437 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 271 | -109 | 1.400 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 552 | -168 | 1.304 | |
H2OH2O | water dimer | 3 | A' | 3601 | 3050 | -551 | 1.181 | |
H2OH2O | water dimer | 6 | A' | 311 | 833 | 522 | 0.373 | |
H2OH2O | water dimer | 7 | A' | 143 | 498 | 355 | 0.287 | |
H2OH2O | water dimer | 8 | A' | 103 | 268 | 165 | 0.384 | |
H2OH2O | water dimer | 10 | A" | 523 | 1023 | 500 | 0.511 | |
H2OH2O | water dimer | 11 | A" | 108 | 254 | 146 | 0.425 | |
H2OH2O | water dimer | 12 | A" | 88 | -337 | -425 | -0.261 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 150 | 102 | 0.319 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 526 | -136 | 1.258 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 150 | -46 | 1.309 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 700 | 255 | 0.636 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 656 | 341 | 0.480 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 520 | 304 | 0.415 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 266 | -204 | 1.764 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 748 | 234 | 0.687 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 766 | 242 | 0.685 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 584 | 204 | 0.651 |