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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 > Scale Factors > Scale factor uncertainty |
Scale factor | How many | Source | |
---|---|---|---|
Molecules | Vibrations | ||
0.970 ± 0.026 | 78 | 248 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4402 | 4161 | 0.945 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1386 | 1360 | 0.981 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 345 | 346 | 1.004 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1129 | 1133 | 1.004 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 151 | 158 | 1.041 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2037 | 1987 | 0.975 | 6 | 6 |
BH | Boron monohydride | 1 | Σ | 2349 | 2269 | 0.966 | 7 | 7 |
CH | Methylidyne | 1 | Σ | 2847 | 2733 | 0.960 | 8 | 8 |
1 | Σ | 3102 | 8 | 9 | ||||
C2 | Carbon diatomic | 1 | Σg | 1841 | 1827 | 0.993 | 9 | 10 |
SiH | Silylidyne | 1 | Σ | 2028 | 1971 | 0.972 | 10 | 11 |
CN | Cyano radical | 1 | Σ | 2110 | 2042 | 0.968 | 11 | 12 |
N2 | Nitrogen diatomic | 1 | Σg | 2340 | 2330 | 0.996 | 12 | 13 |
1 | Σg | 1720 | 1733 | 1.008 | 12 | 14 | ||
PH | phosphorus monohydride | 1 | Σ | 2351 | 2276 | 0.968 | 13 | 15 |
1 | Σ | 2372 | 2319 | 0.978 | 13 | 16 | ||
P2 | Phosphorus diatomic | 1 | Σg | 768 | 775 | 1.009 | 14 | 17 |
OH | Hydroxyl radical | 1 | Σ | 3713 | 3570 | 0.961 | 15 | 18 |
LiO | lithium oxide | 1 | Σ | 792 | 799 | 1.009 | 16 | 19 |
BeO | beryllium oxide | 1 | Σ | 1451 | 1435 | 0.989 | 17 | 20 |
CO | Carbon monoxide | 1 | Σ | 2144 | 2143 | 1.000 | 18 | 21 |
1 | Σ | 1773 | 18 | 22 | ||||
NaO | sodium monoxide | 1 | Σ | 472 | 19 | 23 | ||
HS | Mercapto radical | 1 | Σ | 2691 | 2599 | 0.966 | 20 | 24 |
BeS | beryllium sulfide | 1 | Σ | 976 | 986 | 1.010 | 21 | 25 |
SO | Sulfur monoxide | 1 | Σ | 1136 | 1138 | 1.002 | 22 | 26 |
1 | Σ | 1081 | 1054 | 0.975 | 22 | 27 | ||
MgS | magnesium sulfide | 1 | Σ | 518 | 523 | 1.010 | 23 | 28 |
SiS | silicon monosulfide | 1 | Σ | 734 | 744 | 1.014 | 24 | 29 |
S2 | Sulfur diatomic | 1 | Σg | 709 | 720 | 1.015 | 25 | 30 |
HF | Hydrogen fluoride | 1 | Σ | 4128 | 3961 | 0.960 | 26 | 31 |
LiF | lithium fluoride | 1 | Σ | 885 | 896 | 1.012 | 27 | 32 |
BeF | Beryllium monofluoride | 1 | Σ | 1242 | 28 | 33 | ||
NF | nitrogen fluoride | 1 | Σ | 1131 | 1123 | 0.994 | 29 | 34 |
F2 | Fluorine diatomic | 1 | Σg | 916 | 894 | 0.976 | 30 | 35 |
NaF | sodium fluoride | 1 | Σ | 532 | 529 | 0.994 | 31 | 36 |
SiF | silicon monofluoride | 1 | Σ | 834 | 848 | 1.016 | 32 | 37 |
SF | Monosulfur monofluoride | 1 | Σ | 827 | 829 | 1.002 | 33 | 38 |
HCl | Hydrogen chloride | 1 | Σ | 2992 | 2886 | 0.965 | 34 | 39 |
LiCl | lithium chloride | 1 | Σ | 628 | 634 | 1.010 | 35 | 40 |
BeCl | beryllium monochloride | 1 | Σ | 833 | 847 | 1.016 | 36 | 41 |
BCl | boron monochloride | 1 | Σ | 829 | 829 | 1.000 | 37 | 42 |
ClF | Chlorine monofluoride | 1 | Σ | 772 | 773 | 1.002 | 38 | 43 |
NaCl | Sodium Chloride | 1 | Σ | 347 | 361 | 1.042 | 39 | 44 |
AlCl | Aluminum monochloride | 1 | Σ | 473 | 478 | 1.010 | 40 | 45 |
SCl | sulfur monochloride | 1 | Σ | 562 | 577 | 1.027 | 41 | 46 |
Cl2 | Chlorine diatomic | 1 | Σg | 542 | 554 | 1.023 | 42 | 47 |
BeH2 | beryllium dihydride | 2 | Σu | 2231 | 2159 | 0.968 | 43 | 48 |
3 | Πu | 709 | 698 | 0.984 | 43 | 49 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1620 | 1572 | 0.970 | 44 | 50 |
3 | Πu | 440 | 440 | 1.000 | 44 | 51 | ||
SiH2 | silicon dihydride | 1 | A1 | 2058 | 1996 | 0.970 | 45 | 52 |
2 | A1 | 1015 | 999 | 0.984 | 45 | 53 | ||
3 | B2 | 2058 | 1993 | 0.968 | 45 | 54 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3434 | 3312 | 0.965 | 46 | 55 |
2 | Σ | 2108 | 2089 | 0.991 | 46 | 56 | ||
3 | Π | 717 | 712 | 0.993 | 46 | 57 | ||
H2O | Water | 1 | A1 | 3812 | 3657 | 0.959 | 47 | 58 |
2 | A1 | 1645 | 1595 | 0.969 | 47 | 59 | ||
3 | B2 | 3921 | 3756 | 0.958 | 47 | 60 | ||
LiOH | lithium hydroxide | 1 | Σ | 3999 | 3688 | 0.922 | 48 | 61 |
2 | Σ | 928 | 871 | 0.938 | 48 | 62 | ||
3 | Π | 345 | 257 | 0.743 | 48 | 63 | ||
HCO | Formyl radical | 1 | A' | 2706 | 2434 | 0.900 | 49 | 64 |
2 | A' | 1882 | 1868 | 0.993 | 49 | 65 | ||
3 | A' | 1109 | 1081 | 0.974 | 49 | 66 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3641 | 3436 | 0.944 | 50 | 67 |
2 | A' | 1429 | 1392 | 0.974 | 50 | 68 | ||
3 | A' | 1125 | 1098 | 0.975 | 50 | 69 | ||
CO2 | Carbon dioxide | 1 | Σg | 1340 | 1333 | 0.994 | 51 | 70 |
2 | Σu | 2373 | 2349 | 0.990 | 51 | 71 | ||
3 | Πu | 663 | 667 | 1.005 | 51 | 72 | ||
N2O | Nitrous oxide | 1 | Σ | 2268 | 2224 | 0.981 | 52 | 73 |
2 | Σ | 1287 | 1285 | 0.998 | 52 | 74 | ||
3 | Π | 593 | 589 | 0.993 | 52 | 75 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2711 | 2615 | 0.965 | 53 | 76 |
2 | A1 | 1206 | 1183 | 0.981 | 53 | 77 | ||
3 | B2 | 2727 | 2626 | 0.963 | 53 | 78 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1136 | 1151 | 1.013 | 54 | 79 |
2 | A1 | 506 | 518 | 1.023 | 54 | 80 | ||
3 | B2 | 1332 | 1362 | 1.022 | 54 | 81 | ||
HOF | Hypofluorous acid | 1 | A' | 3751 | 3578 | 0.954 | 55 | 82 |
2 | A' | 1389 | 1362 | 0.981 | 55 | 83 | ||
3 | A' | 913 | 893 | 0.978 | 55 | 84 | ||
BH3 | boron trihydride | 2 | A2" | 1158 | 1148 | 0.991 | 56 | 85 |
3 | E' | 2695 | 2602 | 0.965 | 56 | 86 | ||
4 | E' | 1217 | 1197 | 0.983 | 56 | 87 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1932 | 1900 | 0.983 | 57 | 88 |
2 | A2" | 714 | 698 | 0.977 | 57 | 89 | ||
3 | E' | 1938 | 1883 | 0.972 | 57 | 90 | ||
4 | E' | 789 | 783 | 0.993 | 57 | 91 | ||
C2H2 | Acetylene | 1 | Σg | 3504 | 3374 | 0.963 | 58 | 92 |
2 | Σg | 1995 | 1974 | 0.990 | 58 | 93 | ||
3 | Σu | 3396 | 3289 | 0.969 | 58 | 94 | ||
4 | Πg | 592 | 612 | 1.033 | 58 | 95 | ||
5 | Πu | 748 | 730 | 0.976 | 58 | 96 | ||
SiH3 | Silyl radical | 1 | A1 | 2213 | 2136 | 0.965 | 59 | 97 |
2 | A1 | 763 | 728 | 0.954 | 59 | 98 | ||
3 | E | 2250 | 2185 | 0.971 | 59 | 99 | ||
4 | E | 934 | 922 | 0.987 | 59 | 100 | ||
P4 | Phosphorus tetramer | 1 | A1 | 607 | 601 | 0.990 | 60 | 101 |
2 | E | 364 | 361 | 0.991 | 60 | 102 | ||
3 | T2 | 459 | 467 | 1.018 | 60 | 103 | ||
H2CO | Formaldehyde | 1 | A1 | 2933 | 2782 | 0.949 | 61 | 104 |
2 | A1 | 1766 | 1746 | 0.989 | 61 | 105 | ||
3 | A1 | 1530 | 1500 | 0.981 | 61 | 106 | ||
4 | B1 | 1181 | 1167 | 0.988 | 61 | 107 | ||
5 | B2 | 3001 | 2843 | 0.947 | 61 | 108 | ||
6 | B2 | 1261 | 1249 | 0.990 | 61 | 109 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3777 | 3599 | 0.953 | 62 | 110 |
2 | A | 1422 | 1402 | 0.986 | 62 | 111 | ||
3 | A | 898 | 877 | 0.976 | 62 | 112 | ||
4 | A | 376 | 371 | 0.986 | 62 | 113 | ||
5 | B | 3777 | 3608 | 0.955 | 62 | 114 | ||
6 | B | 1317 | 1266 | 0.961 | 62 | 115 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3081 | 2971 | 0.964 | 63 | 116 |
2 | A1 | 1488 | 1456 | 0.978 | 63 | 117 | ||
3 | A1 | 1063 | 1059 | 0.997 | 63 | 118 | ||
4 | B1 | 987 | 990 | 1.003 | 63 | 119 | ||
5 | B2 | 3171 | 3025 | 0.954 | 63 | 120 | ||
6 | B2 | 996 | 991 | 0.995 | 63 | 121 | ||
H2S2 | Disulfane | 1 | A | 2670 | 2556 | 0.957 | 64 | 122 |
2 | A | 894 | 882 | 0.986 | 64 | 123 | ||
3 | A | 512 | 515 | 1.004 | 64 | 124 | ||
4 | A | 421 | 417 | 0.993 | 64 | 125 | ||
5 | B | 2672 | 2559 | 0.957 | 64 | 126 | ||
6 | B | 892 | 878 | 0.985 | 64 | 127 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 688 | 690 | 1.002 | 65 | 128 |
2 | A2" | 297 | 297 | 0.999 | 65 | 129 | ||
3 | E' | 951 | 935 | 0.983 | 65 | 130 | ||
4 | E' | 243 | 263 | 1.081 | 65 | 131 | ||
BCl3 | Borane, trichloro- | 1 | A1' | 474 | 471 | 0.993 | 66 | 132 |
2 | A2" | 455 | 460 | 1.011 | 66 | 133 | ||
3 | E' | 965 | 956 | 0.991 | 66 | 134 | ||
4 | E' | 253 | 243 | 0.960 | 66 | 135 | ||
CH4 | Methane | 1 | A1 | 3029 | 2917 | 0.963 | 67 | 136 |
2 | E | 1573 | 1534 | 0.975 | 67 | 137 | ||
3 | T2 | 3148 | 3019 | 0.959 | 67 | 138 | ||
4 | T2 | 1350 | 1306 | 0.967 | 67 | 139 | ||
HCOOH | Formic acid | 1 | A' | 3743 | 3570 | 0.954 | 68 | 140 |
2 | A' | 3089 | 2943 | 0.953 | 68 | 141 | ||
3 | A' | 1804 | 1770 | 0.981 | 68 | 142 | ||
4 | A' | 1406 | 1387 | 0.987 | 68 | 143 | ||
5 | A' | 1311 | 1229 | 0.938 | 68 | 144 | ||
6 | A' | 1131 | 1105 | 0.977 | 68 | 145 | ||
7 | A' | 627 | 625 | 0.997 | 68 | 146 | ||
8 | A" | 1052 | 1033 | 0.982 | 68 | 147 | ||
9 | A" | 667 | 638 | 0.957 | 68 | 148 | ||
C2H4 | Ethylene | 1 | Ag | 3154 | 3026 | 0.960 | 69 | 149 |
2 | Ag | 1665 | 1623 | 0.974 | 69 | 150 | ||
3 | Ag | 1364 | 1342 | 0.984 | 69 | 151 | ||
4 | Au | 1020 | 1023 | 1.003 | 69 | 152 | ||
5 | B1u | 3135 | 2989 | 0.953 | 69 | 153 | ||
6 | B1u | 1472 | 1444 | 0.981 | 69 | 154 | ||
7 | B2g | 930 | 940 | 1.011 | 69 | 155 | ||
8 | B2u | 3242 | 3105 | 0.958 | 69 | 156 | ||
9 | B2u | 817 | 826 | 1.011 | 69 | 157 | ||
10 | B3g | 3215 | 3086 | 0.960 | 69 | 158 | ||
11 | B3g | 1240 | 1217 | 0.981 | 69 | 159 | ||
12 | B3u | 959 | 949 | 0.990 | 69 | 160 | ||
CH3OH | Methyl alcohol | 1 | A' | 3843 | 3681 | 0.958 | 70 | 161 |
2 | A' | 3128 | 3000 | 0.959 | 70 | 162 | ||
3 | A' | 3011 | 2844 | 0.945 | 70 | 163 | ||
4 | A' | 1522 | 1477 | 0.971 | 70 | 164 | ||
5 | A' | 1484 | 1455 | 0.980 | 70 | 165 | ||
6 | A' | 1379 | 1345 | 0.975 | 70 | 166 | ||
7 | A' | 1082 | 1060 | 0.979 | 70 | 167 | ||
8 | A' | 1054 | 1033 | 0.980 | 70 | 168 | ||
9 | A" | 3069 | 2960 | 0.965 | 70 | 169 | ||
10 | A" | 1512 | 1477 | 0.977 | 70 | 170 | ||
11 | A" | 1176 | 1165 | 0.991 | 70 | 171 | ||
12 | A" | 289 | 200 | 0.691 | 70 | 172 | ||
CHONH2 | formamide | 1 | A' | 3742 | 3564 | 0.952 | 71 | 173 |
2 | A' | 3599 | 3439 | 0.956 | 71 | 174 | ||
3 | A' | 2990 | 2854 | 0.954 | 71 | 175 | ||
4 | A' | 1782 | 1754 | 0.984 | 71 | 176 | ||
5 | A' | 1620 | 1577 | 0.973 | 71 | 177 | ||
6 | A' | 1414 | 1390 | 0.983 | 71 | 178 | ||
7 | A' | 1270 | 1258 | 0.991 | 71 | 179 | ||
8 | A' | 1049 | 1046 | 0.997 | 71 | 180 | ||
9 | A' | 560 | 581 | 1.037 | 71 | 181 | ||
10 | A" | 1043 | 1021 | 0.979 | 71 | 182 | ||
11 | A" | 626 | 603 | 0.963 | 71 | 183 | ||
12 | A" | 91i | 289 | -3.184 | 71 | 184 | ||
C2H6 | Ethane | 1 | A1g | 3032 | 2954 | 0.974 | 72 | 185 |
2 | A1g | 1429 | 1388 | 0.971 | 72 | 186 | ||
3 | A1g | 1013 | 995 | 0.982 | 72 | 187 | ||
4 | A1u | 309 | 289 | 0.936 | 72 | 188 | ||
5 | A2u | 3031 | 2896 | 0.955 | 72 | 189 | ||
6 | A2u | 1413 | 1379 | 0.976 | 72 | 190 | ||
7 | Eg | 3090 | 2969 | 0.961 | 72 | 191 | ||
8 | Eg | 1515 | 1468 | 0.969 | 72 | 192 | ||
9 | Eg | 1227 | 1190 | 0.970 | 72 | 193 | ||
10 | Eu | 3113 | 2985 | 0.959 | 72 | 194 | ||
11 | Eu | 1516 | 1469 | 0.969 | 72 | 195 | ||
12 | Eu | 823 | 822 | 0.998 | 72 | 196 | ||
C3H5 | Allyl radical | 1 | A1 | 3250 | 3114 | 0.958 | 73 | 197 |
2 | A1 | 3153 | 3048 | 0.967 | 73 | 198 | ||
4 | A1 | 1522 | 1488 | 0.977 | 73 | 199 | ||
5 | A1 | 1272 | 1245 | 0.979 | 73 | 200 | ||
6 | A1 | 1035 | 1066 | 1.030 | 73 | 201 | ||
7 | A1 | 420 | 427 | 1.016 | 73 | 202 | ||
9 | A2 | 543 | 549 | 1.012 | 73 | 203 | ||
10 | B1 | 995 | 968 | 0.973 | 73 | 204 | ||
11 | B1 | 798 | 802 | 1.005 | 73 | 205 | ||
12 | B1 | 519 | 518 | 0.998 | 73 | 206 | ||
13 | B2 | 3247 | 3105 | 0.956 | 73 | 207 | ||
14 | B2 | 3146 | 3016 | 0.959 | 73 | 208 | ||
15 | B2 | 1511 | 1463 | 0.968 | 73 | 209 | ||
16 | B2 | 1417 | 1389 | 0.980 | 73 | 210 | ||
17 | B2 | 1183 | 1182 | 0.999 | 73 | 211 | ||
C3H6 | Cyclopropane | 1 | A1' | 3151 | 3038 | 0.964 | 74 | 212 |
2 | A1' | 1525 | 1479 | 0.970 | 74 | 213 | ||
3 | A1' | 1209 | 1188 | 0.982 | 74 | 214 | ||
4 | A1" | 1152 | 1126 | 0.977 | 74 | 215 | ||
5 | A2' | 1077 | 1070 | 0.993 | 74 | 216 | ||
6 | A2" | 3243 | 3103 | 0.957 | 74 | 217 | ||
7 | A2" | 846 | 854 | 1.009 | 74 | 218 | ||
8 | E' | 3141 | 3025 | 0.963 | 74 | 219 | ||
9 | E' | 1474 | 1438 | 0.976 | 74 | 220 | ||
10 | E' | 1047 | 1029 | 0.982 | 74 | 221 | ||
11 | E' | 887 | 866 | 0.976 | 74 | 222 | ||
12 | E" | 3223 | 3082 | 0.956 | 74 | 223 | ||
13 | E" | 1209 | 1188 | 0.983 | 74 | 224 | ||
14 | E" | 731 | 739 | 1.011 | 74 | 225 |
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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 |