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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 | ||
0.962 ± 0.053 | 43 | 239 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1357 | 1360 | 1.002 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 342 | 346 | 1.011 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1149 | 1133 | 0.986 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 164 | 158 | 0.962 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2093 | 1987 | 0.950 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1774 | 1827 | 1.030 | 6 | 6 |
N2 | Nitrogen diatomic | 1 | Σg | 2202 | 2330 | 1.058 | 7 | 7 |
P2 | Phosphorus diatomic | 1 | Σg | 729 | 775 | 1.064 | 8 | 8 |
OH | Hydroxyl radical | 1 | Σ | 3664 | 3570 | 0.974 | 9 | 9 |
BeO | beryllium oxide | 1 | Σ | 658 | 1435 | 2.181 | 10 | 10 |
HS | Mercapto radical | 1 | Σ | 2696 | 2599 | 0.964 | 11 | 11 |
SO | Sulfur monoxide | 1 | Σ | 1085 | 1138 | 1.049 | 12 | 12 |
HF | Hydrogen fluoride | 1 | Σ | 4014 | 3961 | 0.987 | 13 | 13 |
SF | Monosulfur monofluoride | 1 | Σ | 836 | 829 | 0.991 | 14 | 14 |
HCl | Hydrogen chloride | 1 | Σ | 2987 | 2886 | 0.966 | 15 | 15 |
NaCl | Sodium Chloride | 1 | Σ | 368 | 361 | 0.980 | 16 | 16 |
AlCl | Aluminum monochloride | 1 | Σ | 498 | 478 | 0.958 | 17 | 17 |
SCl | sulfur monochloride | 1 | Σ | 552 | 577 | 1.046 | 18 | 18 |
Cl2 | Chlorine diatomic | 1 | Σg | 510 | 554 | 1.086 | 19 | 19 |
BeH2 | beryllium dihydride | 2 | Σu | 2281 | 2159 | 0.947 | 20 | 20 |
3 | Πu | 723 | 698 | 0.966 | 20 | 21 | ||
SiH2 | silicon dihydride | 1 | A1 | 2089 | 1996 | 0.956 | 21 | 22 |
2 | A1 | 1033 | 999 | 0.967 | 21 | 23 | ||
3 | B2 | 2094 | 1993 | 0.951 | 21 | 24 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3472 | 3312 | 0.954 | 22 | 25 |
2 | Σ | 2046 | 2089 | 1.021 | 22 | 26 | ||
3 | Π | 703 | 712 | 1.012 | 22 | 27 | ||
CO2 | Carbon dioxide | 1 | Σg | 1269 | 1333 | 1.051 | 23 | 28 |
2 | Σu | 2371 | 2349 | 0.991 | 23 | 29 | ||
3 | Πu | 622 | 667 | 1.073 | 23 | 30 | ||
N2O | Nitrous oxide | 1 | Σ | 2192 | 2224 | 1.015 | 24 | 31 |
2 | Σ | 1232 | 1285 | 1.043 | 24 | 32 | ||
3 | Π | 561 | 589 | 1.050 | 24 | 33 | ||
SO2 | Sulfur dioxide | 1 | A1 | 982 | 1151 | 1.172 | 25 | 34 |
2 | A1 | 467 | 518 | 1.107 | 25 | 35 | ||
3 | B2 | 1212 | 1362 | 1.123 | 25 | 36 | ||
BH3 | boron trihydride | 2 | A2" | 1170 | 1148 | 0.981 | 26 | 37 |
3 | E' | 2750 | 2602 | 0.946 | 26 | 38 | ||
4 | E' | 1230 | 1197 | 0.973 | 26 | 39 | ||
C2H2 | Acetylene | 1 | Σg | 3531 | 3374 | 0.956 | 27 | 40 |
2 | Σg | 1994 | 1974 | 0.990 | 27 | 41 | ||
3 | Σu | 3439 | 3289 | 0.956 | 27 | 42 | ||
4 | Πg | 337 | 612 | 1.817 | 27 | 43 | ||
5 | Πu | 733 | 730 | 0.995 | 27 | 44 | ||
NH3 | Ammonia | 1 | A1 | 3445 | 3337 | 0.969 | 28 | 45 |
2 | A1 | 1181 | 950 | 0.805 | 28 | 46 | ||
3 | E | 3589 | 3444 | 0.960 | 28 | 47 | ||
4 | E | 1749 | 1627 | 0.930 | 28 | 48 | ||
H2CO | Formaldehyde | 1 | A1 | 2947 | 2782 | 0.944 | 29 | 49 |
2 | A1 | 1770 | 1746 | 0.986 | 29 | 50 | ||
3 | A1 | 1557 | 1500 | 0.964 | 29 | 51 | ||
4 | B1 | 1186 | 1167 | 0.984 | 29 | 52 | ||
5 | B2 | 3009 | 2843 | 0.945 | 29 | 53 | ||
6 | B2 | 1279 | 1249 | 0.977 | 29 | 54 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 883 | 888 | 1.006 | 30 | 55 |
2 | A2" | 696 | 691 | 0.993 | 30 | 56 | ||
3 | E' | 1494 | 1449 | 0.970 | 30 | 57 | ||
4 | E' | 479 | 480 | 1.001 | 30 | 58 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 704 | 690 | 0.980 | 31 | 59 |
2 | A2" | 300 | 297 | 0.990 | 31 | 60 | ||
3 | E' | 989 | 935 | 0.946 | 31 | 61 | ||
4 | E' | 259 | 263 | 1.014 | 31 | 62 | ||
CH4 | Methane | 1 | A1 | 3063 | 2917 | 0.952 | 32 | 63 |
2 | E | 1602 | 1534 | 0.958 | 32 | 64 | ||
3 | T2 | 3190 | 3019 | 0.946 | 32 | 65 | ||
4 | T2 | 1397 | 1306 | 0.935 | 32 | 66 | ||
C2H4 | Ethylene | 1 | Ag | 3182 | 3026 | 0.951 | 33 | 67 |
2 | Ag | 1696 | 1623 | 0.957 | 33 | 68 | ||
3 | Ag | 1393 | 1342 | 0.964 | 33 | 69 | ||
4 | Au | 1057 | 1023 | 0.968 | 33 | 70 | ||
5 | B1u | 3163 | 2989 | 0.945 | 33 | 71 | ||
6 | B1u | 1504 | 1444 | 0.960 | 33 | 72 | ||
7 | B2g | 918 | 940 | 1.023 | 33 | 73 | ||
8 | B2u | 3267 | 3105 | 0.950 | 33 | 74 | ||
9 | B2u | 840 | 826 | 0.983 | 33 | 75 | ||
10 | B3g | 3244 | 3086 | 0.951 | 33 | 76 | ||
11 | B3g | 1253 | 1217 | 0.972 | 33 | 77 | ||
12 | B3u | 968 | 949 | 0.980 | 33 | 78 | ||
CH3OH | Methyl alcohol | 1 | A' | 3756 | 3681 | 0.980 | 34 | 79 |
2 | A' | 3163 | 3000 | 0.948 | 34 | 80 | ||
3 | A' | 3023 | 2844 | 0.941 | 34 | 81 | ||
4 | A' | 1557 | 1477 | 0.948 | 34 | 82 | ||
5 | A' | 1522 | 1455 | 0.956 | 34 | 83 | ||
6 | A' | 1416 | 1345 | 0.950 | 34 | 84 | ||
7 | A' | 1102 | 1060 | 0.962 | 34 | 85 | ||
8 | A' | 1075 | 1033 | 0.961 | 34 | 86 | ||
9 | A" | 3081 | 2960 | 0.961 | 34 | 87 | ||
10 | A" | 1544 | 1477 | 0.957 | 34 | 88 | ||
11 | A" | 1191 | 1165 | 0.978 | 34 | 89 | ||
12 | A" | 351 | 200 | 0.570 | 34 | 90 | ||
CHONH2 | formamide | 1 | A' | 3736 | 3564 | 0.954 | 35 | 91 |
2 | A' | 3598 | 3439 | 0.956 | 35 | 92 | ||
3 | A' | 2982 | 2854 | 0.957 | 35 | 93 | ||
4 | A' | 1805 | 1754 | 0.972 | 35 | 94 | ||
5 | A' | 1643 | 1577 | 0.960 | 35 | 95 | ||
6 | A' | 1431 | 1390 | 0.972 | 35 | 96 | ||
7 | A' | 1294 | 1258 | 0.972 | 35 | 97 | ||
8 | A' | 1061 | 1046 | 0.986 | 35 | 98 | ||
9 | A' | 560 | 581 | 1.038 | 35 | 99 | ||
10 | A" | 1037 | 1021 | 0.985 | 35 | 100 | ||
11 | A" | 650 | 603 | 0.928 | 35 | 101 | ||
12 | A" | 187i | 289 | -1.541 | 35 | 102 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1170 | 1122 | 0.959 | 36 | 103 |
2 | A1 | 417 | 401 | 0.961 | 36 | 104 | ||
3 | A1 | 179 | 176 | 0.982 | 36 | 105 | ||
5 | B2 | 758 | 728 | 0.960 | 36 | 106 | ||
6 | B2 | 305 | 289 | 0.947 | 36 | 107 | ||
7 | E | 962 | 917 | 0.954 | 36 | 108 | ||
8 | E | 512 | 512 | 1.000 | 36 | 109 | ||
9 | E | 102 | 104 | 1.018 | 36 | 110 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3644 | 3447 | 0.946 | 37 | 111 |
2 | A' | 3306 | 3102 | 0.938 | 37 | 112 | ||
3 | A' | 1491 | 1441 | 0.967 | 37 | 113 | ||
4 | A' | 1468 | 1384 | 0.943 | 37 | 114 | ||
5 | A' | 1256 | 1259 | 1.002 | 37 | 115 | ||
6 | A' | 1227 | 1159 | 0.944 | 37 | 116 | ||
7 | A' | 1154 | 1084 | 0.939 | 37 | 117 | ||
8 | A' | 1060 | 1015 | 0.958 | 37 | 118 | ||
9 | A' | 1046 | 1002 | 0.958 | 37 | 119 | ||
10 | A' | 999 | 969 | 0.970 | 37 | 120 | ||
11 | A' | 950 | 925 | 0.974 | 37 | 121 | ||
12 | A" | 819 | 906 | 1.106 | 37 | 122 | ||
13 | A" | 725 | 663 | 0.915 | 37 | 123 | ||
14 | A" | 684 | 658 | 0.962 | 37 | 124 | ||
15 | A" | 560 | 578 | 1.033 | 37 | 125 | ||
C2H6 | Ethane | 1 | A1g | 3062 | 2954 | 0.965 | 38 | 126 |
2 | A1g | 1477 | 1388 | 0.940 | 38 | 127 | ||
3 | A1g | 1035 | 995 | 0.961 | 38 | 128 | ||
4 | A1u | 323 | 289 | 0.894 | 38 | 129 | ||
5 | A2u | 3062 | 2896 | 0.946 | 38 | 130 | ||
6 | A2u | 1450 | 1379 | 0.951 | 38 | 131 | ||
7 | Eg | 3129 | 2969 | 0.949 | 38 | 132 | ||
8 | Eg | 1549 | 1468 | 0.948 | 38 | 133 | ||
9 | Eg | 1258 | 1190 | 0.946 | 38 | 134 | ||
10 | Eu | 3150 | 2985 | 0.948 | 38 | 135 | ||
11 | Eu | 1554 | 1469 | 0.945 | 38 | 136 | ||
12 | Eu | 840 | 822 | 0.979 | 38 | 137 | ||
C3H6 | Cyclopropane | 1 | A1' | 3172 | 3038 | 0.958 | 39 | 138 |
2 | A1' | 1569 | 1479 | 0.943 | 39 | 139 | ||
3 | A1' | 1244 | 1188 | 0.955 | 39 | 140 | ||
4 | A1" | 1185 | 1126 | 0.951 | 39 | 141 | ||
5 | A2' | 1109 | 1070 | 0.965 | 39 | 142 | ||
6 | A2" | 3260 | 3103 | 0.952 | 39 | 143 | ||
7 | A2" | 876 | 854 | 0.975 | 39 | 144 | ||
8 | E' | 3162 | 3025 | 0.957 | 39 | 145 | ||
9 | E' | 1515 | 1438 | 0.949 | 39 | 146 | ||
10 | E' | 1101 | 1029 | 0.934 | 39 | 147 | ||
11 | E' | 915 | 866 | 0.947 | 39 | 148 | ||
12 | E" | 3242 | 3082 | 0.951 | 39 | 149 | ||
13 | E" | 1242 | 1188 | 0.957 | 39 | 150 | ||
14 | E" | 761 | 739 | 0.971 | 39 | 151 | ||
CH2CHCH3 | Propene | 1 | A' | 3250 | 3090 | 0.951 | 40 | 152 |
2 | A' | 3167 | 3013 | 0.951 | 40 | 153 | ||
3 | A' | 3156 | 2991 | 0.948 | 40 | 154 | ||
4 | A' | 3136 | 2954 | 0.942 | 40 | 155 | ||
5 | A' | 3048 | 2871 | 0.942 | 40 | 156 | ||
6 | A' | 1720 | 1650 | 0.959 | 40 | 157 | ||
7 | A' | 1542 | 1470 | 0.953 | 40 | 158 | ||
8 | A' | 1486 | 1420 | 0.956 | 40 | 159 | ||
9 | A' | 1450 | 1378 | 0.950 | 40 | 160 | ||
10 | A' | 1343 | 1297 | 0.966 | 40 | 161 | ||
11 | A' | 1215 | 1171 | 0.964 | 40 | 162 | ||
12 | A' | 965 | 963 | 0.998 | 40 | 163 | ||
13 | A' | 945 | 920 | 0.974 | 40 | 164 | ||
14 | A' | 427 | 428 | 1.003 | 40 | 165 | ||
15 | A" | 3115 | 2954 | 0.948 | 40 | 166 | ||
16 | A" | 1527 | 1443 | 0.945 | 40 | 167 | ||
17 | A" | 1092 | 1045 | 0.957 | 40 | 168 | ||
18 | A" | 1020 | 991 | 0.972 | 40 | 169 | ||
19 | A" | 910 | 912 | 1.002 | 40 | 170 | ||
20 | A" | 584 | 578 | 0.989 | 40 | 171 | ||
21 | A" | 196 | 174 | 0.888 | 40 | 172 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3482 | 3332 | 0.957 | 41 | 173 |
2 | A' | 3149 | 2988 | 0.949 | 41 | 174 | ||
3 | A' | 3067 | 41 | 175 | ||||
4 | A' | 3052 | 41 | 176 | ||||
5 | A' | 2158 | 2116 | 0.981 | 41 | 177 | ||
6 | A' | 1550 | 1470 | 0.949 | 41 | 178 | ||
7 | A' | 1529 | 1446 | 0.946 | 41 | 179 | ||
8 | A' | 1456 | 1385 | 0.951 | 41 | 180 | ||
9 | A' | 1384 | 1322 | 0.955 | 41 | 181 | ||
10 | A' | 1116 | 1070 | 0.959 | 41 | 182 | ||
11 | A' | 1051 | 1008 | 0.959 | 41 | 183 | ||
12 | A' | 860 | 840 | 0.977 | 41 | 184 | ||
13 | A' | 543 | 634 | 1.168 | 41 | 185 | ||
14 | A' | 452 | 509 | 1.125 | 41 | 186 | ||
15 | A' | 173 | 197 | 1.134 | 41 | 187 | ||
16 | A" | 3159 | 2988 | 0.946 | 41 | 188 | ||
17 | A" | 3092 | 2939 | 0.951 | 41 | 189 | ||
18 | A" | 1542 | 1462 | 0.948 | 41 | 190 | ||
19 | A" | 1315 | 1261 | 0.959 | 41 | 191 | ||
20 | A" | 1132 | 1090 | 0.963 | 41 | 192 | ||
21 | A" | 801 | 782 | 0.976 | 41 | 193 | ||
22 | A" | 509 | 630 | 1.239 | 41 | 194 | ||
23 | A" | 319 | 344 | 1.075 | 41 | 195 | ||
24 | A" | 207 | 213 | 1.028 | 41 | 196 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3165 | 3005 | 0.950 | 42 | 197 |
2 | A' | 3147 | 2955 | 0.939 | 42 | 198 | ||
3 | A' | 3107 | 2927 | 0.942 | 42 | 199 | ||
4 | A' | 3064 | 2878 | 0.939 | 42 | 200 | ||
5 | A' | 1551 | 1472 | 0.949 | 42 | 201 | ||
6 | A' | 1537 | 1454 | 0.946 | 42 | 202 | ||
7 | A' | 1466 | 1390 | 0.948 | 42 | 203 | ||
8 | A' | 1342 | 1270 | 0.947 | 42 | 204 | ||
9 | A' | 1222 | 1163 | 0.951 | 42 | 205 | ||
10 | A' | 1115 | 1065 | 0.955 | 42 | 206 | ||
11 | A' | 926 | 888 | 0.959 | 42 | 207 | ||
12 | A' | 655 | 633 | 0.967 | 42 | 208 | ||
13 | A' | 432 | 418 | 0.967 | 42 | 209 | ||
14 | A' | 348 | 336 | 0.966 | 42 | 210 | ||
15 | A' | 283 | 253 | 0.895 | 42 | 211 | ||
16 | A" | 3162 | 2997 | 0.948 | 42 | 212 | ||
17 | A" | 3141 | 2985 | 0.950 | 42 | 213 | ||
18 | A" | 3061 | 2947 | 0.963 | 42 | 214 | ||
19 | A" | 1532 | 1472 | 0.961 | 42 | 215 | ||
20 | A" | 1526 | 1454 | 0.953 | 42 | 216 | ||
21 | A" | 1452 | 1377 | 0.948 | 42 | 217 | ||
22 | A" | 1395 | 1334 | 0.957 | 42 | 218 | ||
23 | A" | 1181 | 1123 | 0.951 | 42 | 219 | ||
24 | A" | 980 | 972 | 0.991 | 42 | 220 | ||
25 | A" | 962 | 936 | 0.973 | 42 | 221 | ||
26 | A" | 329 | 317 | 0.962 | 42 | 222 | ||
27 | A" | 256 | 276 | 1.080 | 42 | 223 |
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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 |