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
DREIDING
Calculated values were scaled by 0.936.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CCl4 | Carbon tetrachloride | 4 | T2 | 314 | 210 | -104 | 1.494 | |
C3H4O2 | β–Propiolactone | 12 | A' | 746 | 541 | -205 | 1.379 | |
C3H4O2 | β–Propiolactone | 13 | A' | 513 | 360 | -153 | 1.423 | |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 200 | 87 | 0.566 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.331 | |
CH3CH2OH | Ethanol | 1 | A' | 3653 | 2836 | -816 | 1.288 | |
CH3CH2OH | Ethanol | 20 | torsion | A" | 251 | 396 | 145 | 0.634 |
HCOOH | Formic acid | 1 | A' | 3570 | 2802 | -768 | 1.274 | |
HCOOH | Formic acid | 9 | torsion | A" | 638 | 24 | -614 | 26.547 |
CH3OH | Methyl alcohol | 1 | A' | 3681 | 2835 | -846 | 1.298 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 441 | 241 | 0.453 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 243 | 166 | 0.317 |
CH3COCH3 | Acetone | 17 | torsion | B1 | 125 | 266 | 141 | 0.471 |
CHCl3 | Chloroform | 3 | A1 | 366 | 276 | -90 | 1.328 | |
CHCl3 | Chloroform | 6 | E | 260 | 192 | -68 | 1.356 | |
C6H6 | Benzene | 9 | B2u | 1310 | 1994 | 684 | 0.657 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 5 | A1 | 344 | 260 | -84 | 1.325 | |
C2H4 | Ethylene | 2 | Ag | 1623 | 2025 | 402 | 0.801 | |
C2H4 | Ethylene | 6 | B1u | 1444 | 1882 | 439 | 0.767 | |
C2H4 | Ethylene | 7 | B2g | 940 | 1494 | 554 | 0.629 | |
C2H2 | Acetylene | 4 | Πg | 612 | 1365 | 753 | 0.448 | |
C2H2 | Acetylene | 5 | Πu | 730 | 1144 | 414 | 0.638 | |
HCN | Hydrogen cyanide | 3 | Π | 712 | 1262 | 550 | 0.564 | |
CH3CCH | propyne | 9 | E | 633 | 1018 | 385 | 0.622 | |
CH3CCH | propyne | 10 | E | 328 | 471 | 143 | 0.696 | |
C2H3Cl | Ethene, chloro- | 10 | A" | 941 | 1438 | 497 | 0.654 | |
CH2CHF | Ethene, fluoro- | 10 | A" | 940 | 1441 | 501 | 0.652 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 218 | -64 | 1.294 | |
CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 353 | -176 | 1.499 | |
CH2F2 | Methane, difluoro- | 7 | B1 | 1178 | 849 | -329 | 1.387 | |
CHONH2 | formamide | 1 | A' | 3564 | 2831 | -732 | 1.259 | |
CHONH2 | formamide | 2 | A' | 3439 | 2815 | -624 | 1.222 | |
CHONH2 | formamide | 11 | torsion | A" | 603 | 1024 | 422 | 0.588 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 595 | 307 | 0.485 |
HNCO | Isocyanic acid | 1 | A' | 3538 | 2781 | -758 | 1.272 | |
C3H6 | Cyclopropane | 4 | A1" | 1126 | 652 | -474 | 1.727 | |
C3H6 | Cyclopropane | 5 | A2' | 1070 | 404 | -666 | 2.648 | |
C3H6 | Cyclopropane | 11 | E' | 866 | 459 | -407 | 1.886 | |
C2H4O | Ethylene oxide | 5 | A1 | 857 | 375 | -482 | 2.287 | |
C2H4O | Ethylene oxide | 8 | A2 | 1020 | 658 | -362 | 1.551 | |
C2H4O | Ethylene oxide | 14 | B2 | 1159 | 898 | -261 | 1.291 | |
C2H4O | Ethylene oxide | 15 | B2 | 824 | 327 | -497 | 2.522 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 11 | A' | 276 | 214 | -62 | 1.290 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 7 | B1 | 875 | 1426 | 551 | 0.614 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 255 | 89 | 0.652 |
CH3CHF2 | Ethane, 1,1-difluoro- | 10 | A' | 569 | 435 | -134 | 1.308 | |
CH3CHF2 | Ethane, 1,1-difluoro- | 11 | A' | 468 | 340 | -128 | 1.376 | |
CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 420 | -130 | 1.310 | |
CH2CF2 | Ethene, 1,1-difluoro- | 7 | B1 | 803 | 1425 | 622 | 0.563 | |
CCl2O | Phosgene | 4 | B1 | 580 | 409 | -171 | 1.417 | |
CCl2O | Phosgene | 6 | B2 | 440 | 342 | -98 | 1.286 | |
CHF3 | Methane, trifluoro- | 2 | A1 | 1117 | 819 | -298 | 1.364 | |
CHF3 | Methane, trifluoro- | 3 | A1 | 700 | 420 | -280 | 1.668 | |
CHF3 | Methane, trifluoro- | 6 | E | 507 | 321 | -186 | 1.578 | |
C3H6O | Propylene oxide | 19 | A | 894 | 688 | -206 | 1.299 | |
C3H6O | Propylene oxide | 20 | A | 834 | 614 | -220 | 1.358 | |
C3H6O | Propylene oxide | 21 | A | 756 | 441 | -315 | 1.714 | |
C3H6O | Propylene oxide | 23 | A | 375 | 222 | -153 | 1.692 | |
C3H6O | Propylene oxide | 24 | torsion | A | 200 | 108 | -92 | 1.859 |
CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 234 | -116 | 1.495 | |
CFCl3 | Trichloromonofluoromethane | 5 | E | 394 | 266 | -128 | 1.482 | |
CFCl3 | Trichloromonofluoromethane | 6 | E | 241 | 184 | -57 | 1.310 | |
CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 307 | -151 | 1.494 | |
CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 194 | -68 | 1.349 | |
CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 240 | -82 | 1.340 | |
CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 280 | -157 | 1.562 | |
CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 275 | -171 | 1.621 | |
CF3Cl | Methane, chlorotrifluoro- | 2 | A1 | 781 | 580 | -201 | 1.347 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 305 | -171 | 1.562 | |
CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 326 | -237 | 1.724 | |
CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 250 | -100 | 1.397 | |
CF4 | Carbon tetrafluoride | 1 | A1 | 909 | 617 | -292 | 1.473 | |
CF4 | Carbon tetrafluoride | 2 | E | 435 | 295 | -140 | 1.477 | |
CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 344 | -288 | 1.837 | |
CHClCCl2 | Trichloroethylene | 10 | A" | 780 | 1183 | 402 | 0.660 | |
C10H8 | naphthalene | 4 | Ag | 1460 | 1933 | 473 | 0.755 | |
C10H8 | naphthalene | 31 | B2u | 1506 | 2034 | 528 | 0.740 | |
C10H8 | naphthalene | 32 | B2u | 1361 | 1874 | 513 | 0.726 | |
C10H8 | naphthalene | 39 | B3g | 1624 | 2070 | 446 | 0.784 | |
C3H3N | acrylonitrile | 12 | A" | 972 | 1448 | 476 | 0.671 | |
C6H5Cl | chlorobenzene | 24 | B2 | 1448 | 1909 | 461 | 0.758 | |
C4H5N | Pyrrole | 1 | A1 | 3531 | 2828 | -703 | 1.248 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 1400 | 536 | 0.617 | |
C4H5N | Pyrrole | 11 | A2 | 692 | 1138 | 446 | 0.608 | |
C4H5N | Pyrrole | 13 | B1 | 827 | 1411 | 585 | 0.586 | |
C4H5N | Pyrrole | 14 | B1 | 722 | 1150 | 428 | 0.628 | |
C4H5N | Pyrrole | 15 | B1 | 621 | 906 | 285 | 0.685 | |
C4H4O | Furan | 8 | A1 | 871 | 623 | -248 | 1.398 | |
C4H4O | Furan | 11 | A2 | 603 | 278 | -325 | 2.168 | |
C4H4O | Furan | 14 | B1 | 613 | 207 | -406 | 2.968 | |
C4H8S | Thiophene, tetrahydro- | 5 | A | 1464 | 2785 | 1321 | 0.526 | |
C4H8S | Thiophene, tetrahydro- | 6 | A | 1441 | 2777 | 1336 | 0.519 | |
C4H8S | Thiophene, tetrahydro- | 7 | A | 1321 | 2766 | 1445 | 0.478 | |
C4H8S | Thiophene, tetrahydro- | 8 | A | 1276 | 2759 | 1483 | 0.462 | |
C4H8S | Thiophene, tetrahydro- | 9 | A | 1213 | 1615 | 402 | 0.751 | |
C4H8S | Thiophene, tetrahydro- | 10 | A | 1131 | 1603 | 472 | 0.706 | |
C4H8S | Thiophene, tetrahydro- | 11 | A | 1023 | 1569 | 546 | 0.652 | |
C4H8S | Thiophene, tetrahydro- | 12 | A | 888 | 1551 | 663 | 0.573 | |
C4H8S | Thiophene, tetrahydro- | 13 | A | 829 | 1478 | 649 | 0.561 | |
C4H8S | Thiophene, tetrahydro- | 14 | A | 822 | 1434 | 612 | 0.573 | |
C4H8S | Thiophene, tetrahydro- | 15 | A | 678 | 1392 | 714 | 0.487 | |
C4H8S | Thiophene, tetrahydro- | 16 | A | 472 | 1331 | 859 | 0.355 | |
C4H8S | Thiophene, tetrahydro- | 17 | A | 290 | 1215 | 925 | 0.239 | |
C4H4S | Thiophene | 8 | A1 | 608 | 474 | -134 | 1.283 | |
C4H4S | Thiophene | 9 | A2 | 867 | 1424 | 557 | 0.609 | |
C4H4S | Thiophene | 10 | A2 | 688 | 1036 | 348 | 0.664 | |
C4H4S | Thiophene | 12 | B1 | 839 | 1377 | 538 | 0.609 | |
C4H4S | Thiophene | 14 | B1 | 452 | 334 | -118 | 1.353 | |
C5H5N | Pyridine | 18 | B1 | 403 | 253 | -151 | 1.595 | |
C5H5N | Pyridine | 22 | B2 | 1442 | 1882 | 440 | 0.766 | |
CH2CHCH3 | Propene | 17 | A" | 1045 | 1446 | 401 | 0.722 | |
C2F4 | Tetrafluoroethylene | 2 | Ag | 778 | 588 | -190 | 1.324 | |
C2F4 | Tetrafluoroethylene | 5 | B1u | 1186 | 923 | -263 | 1.285 | |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 803 | 295 | 0.633 | |
C2F4 | Tetrafluoroethylene | 11 | B3g | 551 | 394 | -157 | 1.398 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 212 | -76 | 1.359 | |
CO2 | Carbon dioxide | 1 | Σg | 1333 | 951 | -382 | 1.402 | |
CO2 | Carbon dioxide | 2 | Σu | 2349 | 1821 | -528 | 1.290 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 98 | -156 | 2.597 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 6 | A2 | 876 | 1330 | 454 | 0.658 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 8 | Bg | 763 | 1160 | 397 | 0.658 | |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 10 | Bu | 1200 | 1625 | 425 | 0.738 | |
C5H8 | Bicyclo[2.1.0]pentane | 31 | A" | 786 | 583 | -203 | 1.349 | |
C5H8 | Bicyclo[2.1.0]pentane | 32 | A" | 758 | 481 | -277 | 1.574 | |
C8H8 | cubane | 7 | Eu | 1151 | 785 | -366 | 1.466 | |
C8H8 | cubane | 9 | T1g | 1130 | 821 | -309 | 1.376 | |
C3H4N2 | 1H-Pyrazole | 1 | A' | 3523 | 2828 | -695 | 1.246 | |
C3H4N2 | 1H-Pyrazole | 14 | A' | 924 | 691 | -233 | 1.338 | |
C3H4N2 | 1H-Pyrazole | 15 | A' | 908 | 684 | -224 | 1.328 | |
C3H4N2 | 1H-Pyrazole | 16 | A" | 879 | 1376 | 497 | 0.639 | |
C3H4N2 | 1H-Pyrazole | 17 | A" | 833 | 1199 | 366 | 0.695 | |
C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 383 | -133 | 1.348 | |
C3H3NO | Isoxazole | 12 | A' | 900 | 667 | -234 | 1.350 | |
C3H3NO | Isoxazole | 13 | A' | 857 | 614 | -243 | 1.395 | |
C3H3NO | Isoxazole | 17 | A" | 631 | 387 | -244 | 1.629 | |
C3H3NO | Isoxazole | 18 | A" | 592 | 260 | -332 | 2.277 | |
C3H4N2 | 1H-Imidazole | 1 | A' | 3517 | 2828 | -689 | 1.244 | |
C3H4N2 | 1H-Imidazole | 14 | A' | 923 | 699 | -224 | 1.320 | |
C3H4N2 | 1H-Imidazole | 15 | A' | 898 | 678 | -220 | 1.324 | |
C3H4N2 | 1H-Imidazole | 16 | A" | 831 | 1437 | 606 | 0.578 | |
C3H4N2 | 1H-Imidazole | 17 | A" | 758 | 1196 | 438 | 0.634 | |
C3H4N2 | 1H-Imidazole | 18 | A" | 674 | 1017 | 343 | 0.663 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 417 | -122 | 1.292 | |
C4H4N2 | Pyridazine | 12 | A2 | 751 | 541 | -210 | 1.389 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 297 | -124 | 1.420 | |
C4H4N2 | 1,3-Diazine | 11 | A2 | 398 | 253 | -145 | 1.576 | |
C4H4N2 | 1,3-Diazine | 15 | B1 | 719 | 478 | -241 | 1.503 | |
C4H4N2 | 1,3-Diazine | 16 | B1 | 347 | 157 | -190 | 2.208 | |
C4H4N2 | 1,3-Diazine | 19 | B2 | 1411 | 1883 | 472 | 0.749 | |
C4H4N2 | Pyrazine | 14 | B2g | 756 | 438 | -318 | 1.726 | |
C4H4N2 | Pyrazine | 16 | B2u | 1411 | 1939 | 528 | 0.728 | |
C4H4N2 | Pyrazine | 24 | B3u | 418 | 163 | -255 | 2.557 | |
CF2O | Carbonic difluoride | 2 | A1 | 965 | 690 | -275 | 1.399 | |
CF2O | Carbonic difluoride | 3 | A1 | 584 | 401 | -183 | 1.455 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 492 | -282 | 1.574 | |
CF2O | Carbonic difluoride | 6 | B2 | 626 | 411 | -215 | 1.525 | |
CF3CN | Acetonitrile, trifluoro- | 3 | A1 | 802 | 589 | -213 | 1.362 | |
CF3CN | Acetonitrile, trifluoro- | 4 | A1 | 522 | 325 | -197 | 1.606 | |
CF3CN | Acetonitrile, trifluoro- | 7 | E | 463 | 319 | -144 | 1.450 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 5 | A1 | 606 | 380 | -226 | 1.595 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 11 | E | 540 | 349 | -191 | 1.549 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 784 | 281 | 0.642 | |
C2N2 | Cyanogen | 5 | Πu | 234 | 349 | 115 | 0.671 | |
CH2CO | Ketene | 5 | B1 | 588 | 1085 | 497 | 0.542 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 306 | 103 | 0.664 | |
C6H6 | Fulvene | 16 | B1 | 926 | 1445 | 519 | 0.641 | |
C6H6 | Fulvene | 17 | B1 | 907 | 1410 | 503 | 0.643 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 651 | 280 | 0.570 | |
C3O2 | Carbon suboxide | 2 | Σg | 786 | 609 | -177 | 1.290 | |
C3O2 | Carbon suboxide | 4 | Σu | 1573 | 1201 | -372 | 1.310 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 859 | 309 | 0.640 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 213 | 152 | 0.287 | |
C5H6 | 1,3-Cyclopentadiene | 13 | A2 | 700 | 1020 | 320 | 0.686 | |
C5H6 | 1,3-Cyclopentadiene | 16 | B1 | 925 | 1399 | 474 | 0.661 | |
CH3COF | Acetyl fluoride | 9 | A' | 598 | 443 | -155 | 1.349 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 252 | 129 | 0.489 |
C5H6S | Thiophene, 3-methyl- | 26 | A" | 685 | 991 | 306 | 0.691 | |
C5H6S | Thiophene, 3-methyl- | 28 | A" | 464 | 354 | -110 | 1.312 | |
CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 213 | 79 | 0.630 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 86 | -31 | 1.366 |
CH3SSCH3 | Disulfide, dimethyl | 24 | B | 134 | 217 | 83 | 0.616 | |
C4H6 | Cyclobutene | 17 | B1 | 635 | 908 | 273 | 0.699 | |
H2CS | Thioformaldehyde | 2 | A1 | 1456 | 1921 | 466 | 0.758 | |
CH3SiH3 | methyl silane | 2 | A1 | 2166 | 2697 | 531 | 0.803 | |
CH3SiH3 | methyl silane | 8 | E | 2169 | 2745 | 576 | 0.790 | |
CH3SiH3 | methyl silane | 12 | E | 540 | 802 | 262 | 0.673 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 902 | 398 | 0.559 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 400 | 137 | 0.658 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 683 | 211 | 0.691 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 225 | 162 | 0.280 | |
Si2H6 | disilane | 1 | A1g | 2152 | 2697 | 545 | 0.798 | |
Si2H6 | disilane | 3 | A1g | 434 | 670 | 236 | 0.648 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 214 | 83 | 0.612 |
Si2H6 | disilane | 5 | A2u | 2154 | 2695 | 541 | 0.799 | |
Si2H6 | disilane | 7 | Eg | 2155 | 2744 | 589 | 0.785 | |
Si2H6 | disilane | 8 | Eg | 929 | 1329 | 400 | 0.699 | |
Si2H6 | disilane | 10 | Eu | 2179 | 2744 | 565 | 0.794 | |
Si2H6 | disilane | 12 | Eu | 379 | 762 | 383 | 0.498 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 948 | 420 | 0.557 | |
CH2NH | Methanimine | 8 | A" | 1127 | 1537 | 410 | 0.733 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 1247 | 875 | 0.298 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 1254 | 647 | 0.484 |
CH3 | Methyl radical | 4 | E' | 1396 | 1859 | 463 | 0.751 | |
CF3 | Trifluoromethyl radical | 1 | A1 | 1089 | 617 | -472 | 1.765 | |
CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 482 | -219 | 1.455 | |
CF3 | Trifluoromethyl radical | 4 | E | 509 | 387 | -122 | 1.315 | |
C6H5 | phenyl | 4 | A1 | 1497 | 1907 | 410 | 0.785 | |
C6H5 | phenyl | 22 | B2 | 1432 | 1915 | 483 | 0.748 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 135 | -39 | 1.288 | |
CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 2855 | -795 | 1.278 | |
CH2OH | Hydroxymethyl radical | 4 | A | 1459 | 1939 | 480 | 0.753 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 1042 | 560 | 0.463 |
C2H3 | vinyl | 7 | A' | 674 | 1091 | 417 | 0.618 | |
C2H3 | vinyl | 8 | A" | 895 | 1282 | 387 | 0.698 | |
C3H3 | Propargyl radical | 6 | B1 | 687 | 1283 | 596 | 0.536 | |
C3H3 | Propargyl radical | 7 | B1 | 490 | 1078 | 588 | 0.455 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 2763 | -674 | 1.244 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 2762 | -808 | 1.292 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 372 | -201 | 1.542 | |
CF | Fluoromethylidyne | 1 | Σ | 1286 | 992 | -294 | 1.297 | |
CHOCHCHCH3 | 2-Butenal | 27 | A" | 122 | 87 | -35 | 1.407 | |
C4H5N | Cyclopropanecarbonitrile | 20 | A" | 1088 | 717 | -371 | 1.518 | |
C4H5N | Cyclopropanecarbonitrile | 21 | A" | 880 | 607 | -273 | 1.450 | |
C4H5N | Cyclopropanecarbonitrile | 22 | A" | 821 | 567 | -254 | 1.448 | |
C4H5N | Cyclopropanecarbonitrile | 24 | A" | 222 | 158 | -64 | 1.407 | |
C4H6 | Methylenecyclopropane | 7 | A1 | 1002 | 781 | -221 | 1.282 | |
C4H6 | Methylenecyclopropane | 8 | A1 | 723 | 414 | -309 | 1.746 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 618 | 258 | 0.583 | |
C4H6 | Methylenecyclopropane | 23 | B2 | 792 | 421 | -371 | 1.883 | |
C4H6 | Methylenecyclopropane | 24 | B2 | 290 | 172 | -118 | 1.683 | |
HCP | Phosphaethyne | 3 | Π | 674 | 1220 | 545 | 0.553 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 262 | -256 | 1.977 | |
LiCl | lithium chloride | 1 | Σ | 634 | 1112 | 478 | 0.570 | |
LiH | Lithium Hydride | 1 | Σ | 1360 | 2865 | 1505 | 0.475 | |
NaH | sodium hydride | 1 | Σ | 1133 | 2737 | 1604 | 0.414 | |
NaCl | Sodium Chloride | 1 | Σ | 361 | 722 | 361 | 0.500 | |
HF | Hydrogen fluoride | 1 | Σ | 3961 | 2749 | -1213 | 1.441 | |
NH3 | Ammonia | 1 | A1 | 3337 | 2721 | -616 | 1.226 | |
NH3 | Ammonia | 3 | E | 3444 | 2804 | -640 | 1.228 | |
NaF | sodium fluoride | 1 | Σ | 529 | 834 | 305 | 0.634 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2789 | 1217 | 0.564 | |
MgH2 | magnesium dihydride | 3 | Πu | 440 | 4657 | 4217 | 0.094 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 182 | -70 | 1.388 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 149 | -49 | 1.332 | |
H2O2 | Hydrogen peroxide | 1 | A | 3599 | 2786 | -813 | 1.292 | |
H2O2 | Hydrogen peroxide | 5 | B | 3608 | 2761 | -847 | 1.307 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1760 | -570 | 1.324 | |
H2O | Water | 1 | A1 | 3657 | 2743 | -914 | 1.333 | |
H2O | Water | 3 | B2 | 3756 | 2782 | -974 | 1.350 | |
HNO2 | Nitrous acid | 1 | A' | 3591 | 2767 | -824 | 1.298 | |
HNO2 | Nitrous acid | 5 | A' | 596 | 409 | -187 | 1.458 | |
HNO2 | Nitrous acid | 6 | torsion | A" | 543 | 238 | -305 | 2.280 |
F2O | Difluorine monoxide | 2 | A1 | 461 | 336 | -125 | 1.370 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 334 | -313 | 1.935 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 326 | -166 | 1.508 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 285 | -202 | 1.709 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 246 | -98 | 1.399 | |
SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 617 | -183 | 1.297 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 291 | -98 | 1.339 | |
BeH2 | beryllium dihydride | 2 | Σu | 2159 | 2963 | 804 | 0.729 | |
BeH2 | beryllium dihydride | 3 | Πu | 698 | 4948 | 4250 | 0.141 | |
D2O | Deuterium oxide | 1 | A1 | 2671 | 1988 | -683 | 1.344 | |
D2O | Deuterium oxide | 3 | B2 | 2788 | 2039 | -749 | 1.368 | |
HSO3F | Fluorosulfonic acid | 1 | A | 3602 | 2763 | -839 | 1.304 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 253 | -309 | 2.219 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 248 | -303 | 2.218 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 212 | -306 | 2.447 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 208 | -201 | 1.968 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 198 | -192 | 1.974 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 119 | -147 | 2.237 | |
FNO | Nitrosyl fluoride | 3 | A' | 520 | 394 | -126 | 1.319 | |
HOCl | hypochlorous acid | 1 | A' | 3609 | 2762 | -847 | 1.307 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 203 | -93 | 1.456 | |
SiH4 | Silane | 1 | A1 | 2187 | 2679 | 492 | 0.816 | |
SiH4 | Silane | 2 | E | 975 | 1395 | 420 | 0.699 | |
SiH4 | Silane | 3 | T2 | 2191 | 2744 | 553 | 0.799 | |
SiHCl3 | Trichlorosilane | 1 | A1 | 2261 | 2727 | 466 | 0.829 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 150 | -116 | 1.779 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 217 | -116 | 1.533 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 142 | -45 | 1.321 | |
O3 | Ozone | 2 | A1 | 705 | 383 | -322 | 1.842 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 436 | -314 | 1.722 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 410 | 145 | 0.646 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 162 | 80 | 0.508 |
N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 516 | -240 | 1.465 | |
MgS | magnesium sulfide | 1 | Σ | 523 | 1027 | 504 | 0.509 | |
LiO | lithium oxide | 1 | Σ | 799 | 1218 | 419 | 0.656 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 1184 | 408 | 0.655 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 966 | 366 | 0.621 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 516 | 156 | 0.699 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 713 | 246 | 0.655 | |
AlS | Aluminum sulfide | 1 | Σ | 610 | 994 | 384 | 0.614 | |
ClNO2 | Nitryl chloride | 4 | B1 | 652 | 440 | -212 | 1.482 | |
P2H4 | Diphosphine | 1 | A | 2296 | 2730 | 434 | 0.841 | |
P2H4 | Diphosphine | 2 | A | 2281 | 2724 | 443 | 0.837 | |
P2H4 | Diphosphine | 4 | A | 781 | 1180 | 399 | 0.662 | |
P2H4 | Diphosphine | 6 | A | 437 | 677 | 240 | 0.646 | |
P2H4 | Diphosphine | 7 | A | 169 | 292 | 123 | 0.578 | |
P2H4 | Diphosphine | 8 | B | 2296 | 2727 | 431 | 0.842 | |
P2H4 | Diphosphine | 9 | B | 2281 | 2712 | 431 | 0.841 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 220 | -198 | 1.899 |
SiH3Cl | chlorosilane | 1 | A1 | 2201 | 2696 | 495 | 0.816 | |
SiH3Cl | chlorosilane | 4 | E | 2195 | 2743 | 548 | 0.800 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 650 | -223 | 1.343 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 221 | -251 | 2.135 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 266 | -216 | 1.814 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 223 | -113 | 1.507 | |
SiH3F | monofluorosilane | 1 | A1 | 2206 | 2696 | 490 | 0.818 | |
SiH3F | monofluorosilane | 4 | E | 2196 | 2743 | 547 | 0.800 | |
SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 743 | 233 | 0.686 | |
BeH | beryllium monohydride | 1 | Σ | 1987 | 2825 | 838 | 0.703 | |
BeS | beryllium sulfide | 1 | Σ | 986 | 1434 | 449 | 0.687 | |
PH2 | Phosphino radical | 1 | A1 | 2310 | 2720 | 410 | 0.849 | |
SiH3 | Silyl radical | 1 | A1 | 2136 | 2695 | 559 | 0.793 | |
SiH3 | Silyl radical | 3 | E | 2185 | 2743 | 558 | 0.797 | |
BH | Boron monohydride | 1 | Σ | 2269 | 2799 | 529 | 0.811 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1019 | -360 | 1.354 | |
DOCl | Hypochlorous acid-d | 1 | A' | 2666 | 2012 | -653 | 1.325 | |
SiH | Silylidyne | 1 | Σ | 1971 | 2727 | 756 | 0.723 | |
N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 380 | -223 | 1.586 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 295 | -128 | 1.436 | |
HPO | Hydrogen phosphorus oxide | 1 | A' | 2095 | 2722 | 627 | 0.770 | |
SiH2 | silicon dihydride | 1 | A1 | 1996 | 2711 | 715 | 0.736 | |
SiH2 | silicon dihydride | 3 | B2 | 1993 | 2742 | 749 | 0.727 | |
PH | phosphorus monohydride | 1 | Σ | 2276 | 2722 | 446 | 0.836 | |
AlH | aluminum monohydride | 1 | Σ | 1625 | 2728 | 1103 | 0.596 | |
HOF | Hypofluorous acid | 1 | A' | 3578 | 2763 | -815 | 1.295 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1144 | -357 | 1.312 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 2734 | 1302 | 0.524 | |
AlH2 | aluminum dihydride | 1 | A1 | 1770 | 2712 | 942 | 0.653 | |
AlH2 | aluminum dihydride | 3 | B2 | 1807 | 2745 | 938 | 0.658 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 39 | -540 | 14.881 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 975 | -468 | 1.479 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 812 | 398 | 0.510 | |
B2H6 | Diborane | 1 | Ag | 2530 | 3135 | 605 | 0.807 | |
B2H6 | Diborane | 2 | Ag | 2088 | 2743 | 655 | 0.761 | |
B2H6 | Diborane | 3 | Ag | 1183 | 1598 | 415 | 0.740 | |
B2H6 | Diborane | 4 | Ag | 790 | 1162 | 372 | 0.680 | |
B2H6 | Diborane | 7 | B1g | 915 | 1323 | 408 | 0.692 | |
B2H6 | Diborane | 8 | B1u | 1930 | 2938 | 1008 | 0.657 | |
B2H6 | Diborane | 10 | B2g | 1760 | 2715 | 955 | 0.648 | |
B2H6 | Diborane | 13 | B2u | 949 | 2042 | 1093 | 0.465 | |
B2H6 | Diborane | 14 | B2u | 369 | 793 | 425 | 0.465 | |
B2H6 | Diborane | 15 | B3g | 1020 | 1781 | 761 | 0.573 | |
B2H6 | Diborane | 16 | B3u | 2520 | 3051 | 532 | 0.826 | |
B2H6 | Diborane | 17 | B3u | 1603 | 2717 | 1114 | 0.590 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 211 | -169 | 1.798 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 1268 | 984 | 0.224 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 661 | 211 | 0.681 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 149 | -47 | 1.313 |