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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty | |
| Scale factor | How many | Source | |
|---|---|---|---|
| Molecules | Vibrations | ||
| 0.963 ± 0.028 | 74 | 139 | cccbdb |
| Formula | Name | Mode | Symmetry | Frequency | Count | |||
|---|---|---|---|---|---|---|---|---|
| Theory | Experiment | ratio | molecules | vibrations | ||||
| H2 | Hydrogen diatomic | 1 | Σg | 4514 | 4401 | 0.975 | 1 | 1 |
| LiH | Lithium Hydride | 1 | Σ | 1419 | 1405 | 0.990 | 2 | 2 |
| Li2 | Lithium diatomic | 1 | Σg | 343 | 351 | 1.026 | 3 | 3 |
| Na2 | Sodium diatomic | 1 | Σg | 156 | 159 | 1.022 | 4 | 4 |
| BeH | beryllium monohydride | 1 | Σ | 2111 | 2061 | 0.976 | 5 | 5 |
| MgH | magnesium monohydride | 1 | Σ | 1556 | 1493 | 0.960 | 6 | 6 |
| BH | Boron monohydride | 1 | Σ | 2436 | 2367 | 0.972 | 7 | 7 |
| AlH | aluminum monohydride | 1 | Σ | 1719 | 1682 | 0.979 | 8 | 8 |
| CH | Methylidyne | 1 | Σ | 2953 | 2861 | 0.969 | 9 | 9 |
| 1 | Σ | 3208 | 3145 | 0.980 | 9 | 10 | ||
| C2 | Carbon diatomic | 1 | Σg | 1885 | 1855 | 0.984 | 10 | 11 |
| SiH | Silylidyne | 1 | Σ | 2100 | 2043 | 0.973 | 11 | 12 |
| Si2 | Silicon diatomic | 1 | Σg | 522 | 511 | 0.979 | 12 | 13 |
| NH | Imidogen | 1 | Σ | 3405 | 3283 | 0.964 | 13 | 14 |
| N2 | Nitrogen diatomic | 1 | Σg | 2202 | 2359 | 1.071 | 14 | 15 |
| PH | phosphorus monohydride | 1 | Σ | 2435 | 2364 | 0.971 | 15 | 16 |
| 1 | Σ | 2454 | 2415 | 0.984 | 15 | 17 | ||
| CP | Carbon monophosphide | 1 | Σ | 1311 | 1240 | 0.945 | 16 | 18 |
| PN | Phosphorus mononitride | 1 | Σ | 1196 | 1337 | 1.118 | 17 | 19 |
| P2 | Phosphorus diatomic | 1 | Σg | 736 | 781 | 1.061 | 18 | 20 |
| OH | Hydroxyl radical | 1 | Σ | 3813 | 3738 | 0.980 | 19 | 21 |
| LiO | lithium oxide | 1 | Σ | 799 | 815 | 1.020 | 20 | 22 |
| BeO | beryllium oxide | 1 | Σ | 1407 | 1457 | 1.036 | 21 | 23 |
| BO | boron monoxide | 1 | Σ | 1912 | 1885 | 0.986 | 22 | 24 |
| CO | Carbon monoxide | 1 | Σ | 2123 | 2170 | 1.022 | 23 | 25 |
| NaO | sodium monoxide | 1 | Σ | 476 | 492 | 1.035 | 24 | 26 |
| MgO | magnesium oxide | 1 | Σ | 1013 | 785 | 0.775 | 25 | 27 |
| SiO | Silicon monoxide | 1 | Σ | 1191 | 1242 | 1.042 | 26 | 28 |
| HS | Mercapto radical | 1 | Σ | 2764 | 2696 | 0.976 | 27 | 29 |
| BeS | beryllium sulfide | 1 | Σ | 1000 | 998 | 0.998 | 28 | 30 |
| BS | boron sulfide | 1 | Σ | 1215 | 1180 | 0.971 | 29 | 31 |
| CS | carbon monosulfide | 1 | Σ | 1303 | 1285 | 0.986 | 30 | 32 |
| SO | Sulfur monoxide | 1 | Σ | 1148 | 1151 | 1.002 | 31 | 33 |
| MgS | magnesium sulfide | 1 | Σ | 560 | 529 | 0.944 | 32 | 34 |
| AlS | Aluminum sulfide | 1 | Σ | 707 | 617 | 0.873 | 33 | 35 |
| SiS | silicon monosulfide | 1 | Σ | 751 | 750 | 0.998 | 34 | 36 |
| S2 | Sulfur diatomic | 1 | Σg | 723 | 726 | 1.003 | 35 | 37 |
| HF | Hydrogen fluoride | 1 | Σ | 4137 | 4138 | 1.000 | 36 | 38 |
| LiF | lithium fluoride | 1 | Σ | 884 | 911 | 1.030 | 37 | 39 |
| BeF | Beryllium monofluoride | 1 | Σ | 1244 | 1247 | 1.003 | 38 | 40 |
| CF | Fluoromethylidyne | 1 | Σ | 1322 | 1308 | 0.989 | 39 | 41 |
| NF | nitrogen fluoride | 1 | Σ | 1172 | 1141 | 0.974 | 40 | 42 |
| F2 | Fluorine diatomic | 1 | Σg | 1004 | 917 | 0.914 | 41 | 43 |
| NaF | sodium fluoride | 1 | Σ | 527 | 536 | 1.017 | 42 | 44 |
| MgF | Magnesium monofluoride | 1 | Σ | 701 | 712 | 1.016 | 43 | 45 |
| AlF | Aluminum monofluoride | 1 | Σ | 785 | 802 | 1.021 | 44 | 46 |
| SiF | silicon monofluoride | 1 | Σ | 845 | 857 | 1.015 | 45 | 47 |
| PF | phosphorus monofluoride | 1 | Σ | 842 | 847 | 1.006 | 46 | 48 |
| SF | Monosulfur monofluoride | 1 | Σ | 846 | 838 | 0.990 | 47 | 49 |
| HCl | Hydrogen chloride | 1 | Σ | 3044 | 2991 | 0.982 | 48 | 50 |
| LiCl | lithium chloride | 1 | Σ | 631 | 643 | 1.018 | 49 | 51 |
| BeCl | beryllium monochloride | 1 | Σ | 843 | 847 | 1.004 | 50 | 52 |
| BCl | boron monochloride | 1 | Σ | 855 | 840 | 0.983 | 51 | 53 |
| CCl | carbon monochloride | 1 | Σ | 903 | 877 | 0.971 | 52 | 54 |
| ClO | Monochlorine monoxide | 1 | Σ | 852 | 854 | 1.002 | 53 | 55 |
| ClF | Chlorine monofluoride | 1 | Σ | 807 | 783 | 0.971 | 54 | 56 |
| NaCl | Sodium Chloride | 1 | Σ | 350 | 365 | 1.041 | 55 | 57 |
| MgCl | magnesium monochloride | 1 | Σ | 460 | 462 | 1.004 | 56 | 58 |
| AlCl | Aluminum monochloride | 1 | Σ | 479 | 482 | 1.006 | 57 | 59 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 536 | 0.999 | 58 | 60 |
| PCl | phosphorus chloride | 1 | Σ | 557 | 551 | 0.990 | 59 | 61 |
| SCl | sulfur monochloride | 1 | Σ | 594 | 577 | 0.972 | 60 | 62 |
| Cl2 | Chlorine diatomic | 1 | Σg | 582 | 560 | 0.962 | 61 | 63 |
| BeH2 | beryllium dihydride | 2 | Σu | 2281 | 2159 | 0.947 | 62 | 64 |
| 3 | Πu | 724 | 698 | 0.963 | 62 | 65 | ||
| H2O | Water | 1 | A1 | 3837 | 3657 | 0.953 | 63 | 66 |
| 2 | A1 | 1633 | 1595 | 0.977 | 63 | 67 | ||
| 3 | B2 | 3963 | 3756 | 0.948 | 63 | 68 | ||
| CO2 | Carbon dioxide | 1 | Σg | 1332 | 1333 | 1.001 | 64 | 69 |
| 2 | Σu | 2412 | 2349 | 0.974 | 64 | 70 | ||
| 3 | Πu | 663 | 667 | 1.006 | 64 | 71 | ||
| H2S | Hydrogen sulfide | 1 | A1 | 2776 | 2615 | 0.942 | 65 | 72 |
| 2 | A1 | 1214 | 1183 | 0.975 | 65 | 73 | ||
| 3 | B2 | 2795 | 2626 | 0.939 | 65 | 74 | ||
| SO2 | Sulfur dioxide | 1 | A1 | 1118 | 1151 | 1.030 | 66 | 75 |
| 2 | A1 | 503 | 518 | 1.029 | 66 | 76 | ||
| 3 | B2 | 1331 | 1362 | 1.023 | 66 | 77 | ||
| C2H2 | Acetylene | 1 | Σg | 3529 | 3374 | 0.956 | 67 | 78 |
| 2 | Σg | 1975 | 1974 | 0.999 | 67 | 79 | ||
| 3 | Σu | 3441 | 3289 | 0.956 | 67 | 80 | ||
| 4 | Πg | 615 | 612 | 0.996 | 67 | 81 | ||
| 5 | Πu | 751 | 730 | 0.972 | 67 | 82 | ||
| NH3 | Ammonia | 1 | A1 | 3512 | 3337 | 0.950 | 68 | 83 |
| 2 | A1 | 1037 | 950 | 0.917 | 68 | 84 | ||
| 3 | E | 3661 | 3444 | 0.941 | 68 | 85 | ||
| 4 | E | 1670 | 1627 | 0.974 | 68 | 86 | ||
| H2CO | Formaldehyde | 1 | A1 | 2975 | 2782 | 0.935 | 69 | 87 |
| 2 | A1 | 1760 | 1746 | 0.992 | 69 | 88 | ||
| 3 | A1 | 1543 | 1500 | 0.972 | 69 | 89 | ||
| 4 | B1 | 1200 | 1167 | 0.972 | 69 | 90 | ||
| 5 | B2 | 3053 | 2843 | 0.931 | 69 | 91 | ||
| 6 | B2 | 1272 | 1249 | 0.982 | 69 | 92 | ||
| BF3 | Borane, trifluoro- | 1 | A1' | 889 | 888 | 0.999 | 70 | 93 |
| 2 | A2" | 692 | 691 | 0.999 | 70 | 94 | ||
| 3 | E' | 1463 | 1449 | 0.990 | 70 | 95 | ||
| 4 | E' | 477 | 480 | 1.005 | 70 | 96 | ||
| CH4 | Methane | 1 | A1 | 3072 | 2917 | 0.950 | 71 | 97 |
| 2 | E | 1585 | 1534 | 0.968 | 71 | 98 | ||
| 3 | T2 | 3210 | 3019 | 0.940 | 71 | 99 | ||
| 4 | T2 | 1350 | 1306 | 0.967 | 71 | 100 | ||
| C2H4 | Ethylene | 1 | Ag | 3193 | 3026 | 0.948 | 72 | 101 |
| 2 | Ag | 1680 | 1623 | 0.966 | 72 | 102 | ||
| 3 | Ag | 1381 | 1342 | 0.972 | 72 | 103 | ||
| 4 | Au | 1073 | 1023 | 0.954 | 72 | 104 | ||
| 5 | B1u | 3177 | 2989 | 0.941 | 72 | 105 | ||
| 6 | B1u | 1481 | 1444 | 0.974 | 72 | 106 | ||
| 7 | B2g | 964 | 940 | 0.975 | 72 | 107 | ||
| 8 | B2u | 3294 | 3105 | 0.943 | 72 | 108 | ||
| 9 | B2u | 828 | 826 | 0.998 | 72 | 109 | ||
| 10 | B3g | 3268 | 3086 | 0.944 | 72 | 110 | ||
| 11 | B3g | 1249 | 1217 | 0.974 | 72 | 111 | ||
| 12 | B3u | 980 | 949 | 0.969 | 72 | 112 | ||
| C2H6 | Ethane | 1 | A1g | 3078 | 2954 | 0.960 | 73 | 113 |
| 2 | A1g | 1428 | 1388 | 0.972 | 73 | 114 | ||
| 3 | A1g | 1027 | 995 | 0.969 | 73 | 115 | ||
| 4 | A1u | 313 | 289 | 0.923 | 73 | 116 | ||
| 5 | A2u | 3080 | 2896 | 0.940 | 73 | 117 | ||
| 6 | A2u | 1412 | 1379 | 0.977 | 73 | 118 | ||
| 7 | Eg | 3154 | 2969 | 0.941 | 73 | 119 | ||
| 8 | Eg | 1522 | 1468 | 0.964 | 73 | 120 | ||
| 9 | Eg | 1229 | 1190 | 0.968 | 73 | 121 | ||
| 10 | Eu | 3176 | 2985 | 0.940 | 73 | 122 | ||
| 11 | Eu | 1522 | 1469 | 0.965 | 73 | 123 | ||
| 12 | Eu | 826 | 822 | 0.995 | 73 | 124 | ||
| C3H5 | Allyl radical | 1 | A1 | 3316 | 3114 | 0.939 | 74 | 125 |
| 2 | A1 | 3209 | 3048 | 0.950 | 74 | 126 | ||
| 4 | A1 | 1551 | 1488 | 0.959 | 74 | 127 | ||
| 5 | A1 | 1314 | 1245 | 0.947 | 74 | 128 | ||
| 6 | A1 | 1070 | 1066 | 0.996 | 74 | 129 | ||
| 7 | A1 | 434 | 427 | 0.984 | 74 | 130 | ||
| 9 | A2 | 599 | 549 | 0.916 | 74 | 131 | ||
| 10 | B1 | 1080 | 968 | 0.897 | 74 | 132 | ||
| 11 | B1 | 877 | 802 | 0.914 | 74 | 133 | ||
| 12 | B1 | 563 | 518 | 0.920 | 74 | 134 | ||
| 13 | B2 | 3314 | 3105 | 0.937 | 74 | 135 | ||
| 14 | B2 | 3199 | 3016 | 0.943 | 74 | 136 | ||
| 15 | B2 | 1512 | 1463 | 0.967 | 74 | 137 | ||
| 16 | B2 | 1429 | 1389 | 0.972 | 74 | 138 | ||
| 17 | B2 | 1133 | 1182 | 1.043 | 74 | 139 | ||
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| 0.70 | 0.75 | 0.80 | 0.85 | 0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | ||||||||||||||||||||||||||||||
| Ratio of experimental frequency to calculated frequency | |||||||||||||||||||||||||||||||||||||||||||