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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 | ||
0.948 ± 0.033 | 49 | 290 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1408 | 1360 | 0.966 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 337 | 346 | 1.027 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1134 | 1133 | 1.000 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 143 | 158 | 1.104 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2092 | 1987 | 0.950 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1920 | 1827 | 0.952 | 6 | 6 |
CN | Cyano radical | 1 | Σ | 2676 | 2042 | 0.763 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2419 | 2330 | 0.963 | 8 | 8 |
1 | Σg | 1809 | 1733 | 0.958 | 8 | 9 | ||
P2 | Phosphorus diatomic | 1 | Σg | 802 | 775 | 0.967 | 9 | 10 |
OH | Hydroxyl radical | 1 | Σ | 3778 | 3570 | 0.945 | 10 | 11 |
BeO | beryllium oxide | 1 | Σ | 1540 | 1435 | 0.932 | 11 | 12 |
CO | Carbon monoxide | 1 | Σ | 2265 | 2143 | 0.946 | 12 | 13 |
1 | Σ | 2309 | 12 | 14 | ||||
HS | Mercapto radical | 1 | Σ | 2720 | 2599 | 0.955 | 13 | 15 |
SO | Sulfur monoxide | 1 | Σ | 1178 | 1138 | 0.966 | 14 | 16 |
1 | Σ | 1121 | 1054 | 0.941 | 14 | 17 | ||
HF | Hydrogen fluoride | 1 | Σ | 4205 | 3961 | 0.942 | 15 | 18 |
F2 | Fluorine diatomic | 1 | Σg | 1010 | 894 | 0.885 | 16 | 19 |
SF | Monosulfur monofluoride | 1 | Σ | 826 | 829 | 1.003 | 17 | 20 |
HCl | Hydrogen chloride | 1 | Σ | 3034 | 2886 | 0.951 | 18 | 21 |
NaCl | Sodium Chloride | 1 | Σ | 346 | 361 | 1.044 | 19 | 22 |
AlCl | Aluminum monochloride | 1 | Σ | 489 | 478 | 0.976 | 20 | 23 |
SCl | sulfur monochloride | 1 | Σ | 551 | 577 | 1.047 | 21 | 24 |
Cl2 | Chlorine diatomic | 1 | Σg | 542 | 554 | 1.022 | 22 | 25 |
BeH2 | beryllium dihydride | 2 | Σu | 2290 | 2159 | 0.943 | 23 | 26 |
3 | Πu | 747 | 698 | 0.934 | 23 | 27 | ||
SiH2 | silicon dihydride | 1 | A1 | 2100 | 1996 | 0.950 | 24 | 28 |
2 | A1 | 1058 | 999 | 0.945 | 24 | 29 | ||
3 | B2 | 2093 | 1993 | 0.952 | 24 | 30 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3505 | 3312 | 0.945 | 25 | 31 |
2 | Σ | 2204 | 2089 | 0.948 | 25 | 32 | ||
3 | Π | 754 | 712 | 0.944 | 25 | 33 | ||
CO2 | Carbon dioxide | 1 | Σg | 1417 | 1333 | 0.940 | 26 | 34 |
2 | Σu | 2467 | 2349 | 0.952 | 26 | 35 | ||
3 | Πu | 698 | 667 | 0.956 | 26 | 36 | ||
N2O | Nitrous oxide | 1 | Σ | 2379 | 2224 | 0.935 | 27 | 37 |
2 | Σ | 1348 | 1285 | 0.954 | 27 | 38 | ||
3 | Π | 560 | 589 | 1.052 | 27 | 39 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1194 | 1151 | 0.964 | 28 | 40 |
2 | A1 | 520 | 518 | 0.995 | 28 | 41 | ||
3 | B2 | 1382 | 1362 | 0.985 | 28 | 42 | ||
BH3 | boron trihydride | 2 | A2" | 1185 | 1148 | 0.969 | 29 | 43 |
3 | E' | 2744 | 2602 | 0.948 | 29 | 44 | ||
4 | E' | 1246 | 1197 | 0.960 | 29 | 45 | ||
C2H2 | Acetylene | 1 | Σg | 3559 | 3374 | 0.948 | 30 | 46 |
2 | Σg | 2070 | 1974 | 0.954 | 30 | 47 | ||
3 | Σu | 3461 | 3289 | 0.950 | 30 | 48 | ||
4 | Πg | 380 | 612 | 1.613 | 30 | 49 | ||
5 | Πu | 751 | 730 | 0.972 | 30 | 50 | ||
NH3 | Ammonia | 1 | A1 | 3524 | 3337 | 0.947 | 31 | 51 |
2 | A1 | 1099 | 950 | 0.864 | 31 | 52 | ||
3 | E | 3661 | 3444 | 0.941 | 31 | 53 | ||
4 | E | 1678 | 1627 | 0.970 | 31 | 54 | ||
H2CO | Formaldehyde | 1 | A1 | 2991 | 2782 | 0.930 | 32 | 55 |
2 | A1 | 1845 | 1746 | 0.946 | 32 | 56 | ||
3 | A1 | 1593 | 1500 | 0.942 | 32 | 57 | ||
4 | B1 | 1222 | 1167 | 0.955 | 32 | 58 | ||
5 | B2 | 3065 | 2843 | 0.927 | 32 | 59 | ||
6 | B2 | 1310 | 1249 | 0.953 | 32 | 60 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 914 | 888 | 0.971 | 33 | 61 |
2 | A2" | 712 | 691 | 0.971 | 33 | 62 | ||
3 | E' | 1511 | 1449 | 0.959 | 33 | 63 | ||
4 | E' | 483 | 480 | 0.993 | 33 | 64 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 693 | 690 | 0.996 | 34 | 65 |
2 | A2" | 305 | 297 | 0.972 | 34 | 66 | ||
3 | E' | 960 | 935 | 0.974 | 34 | 67 | ||
4 | E' | 247 | 263 | 1.067 | 34 | 68 | ||
CH4 | Methane | 1 | A1 | 3069 | 2917 | 0.950 | 35 | 69 |
2 | E | 1569 | 1534 | 0.978 | 35 | 70 | ||
3 | T2 | 3192 | 3019 | 0.946 | 35 | 71 | ||
4 | T2 | 1380 | 1306 | 0.947 | 35 | 72 | ||
C2H4 | Ethylene | 1 | Ag | 3198 | 3026 | 0.946 | 36 | 73 |
2 | Ag | 1716 | 1623 | 0.946 | 36 | 74 | ||
3 | Ag | 1401 | 1342 | 0.958 | 36 | 75 | ||
4 | Au | 1053 | 1023 | 0.972 | 36 | 76 | ||
5 | B1u | 3180 | 2989 | 0.940 | 36 | 77 | ||
6 | B1u | 1505 | 1444 | 0.959 | 36 | 78 | ||
7 | B2g | 805 | 940 | 1.167 | 36 | 79 | ||
8 | B2u | 3287 | 3105 | 0.945 | 36 | 80 | ||
9 | B2u | 840 | 826 | 0.983 | 36 | 81 | ||
10 | B3g | 3260 | 3086 | 0.947 | 36 | 82 | ||
11 | B3g | 1254 | 1217 | 0.971 | 36 | 83 | ||
12 | B3u | 961 | 949 | 0.987 | 36 | 84 | ||
CH3OH | Methyl alcohol | 1 | A' | 3914 | 3681 | 0.940 | 37 | 85 |
2 | A' | 3177 | 3000 | 0.944 | 37 | 86 | ||
3 | A' | 3052 | 2844 | 0.932 | 37 | 87 | ||
4 | A' | 1545 | 1477 | 0.956 | 37 | 88 | ||
5 | A' | 1530 | 1455 | 0.951 | 37 | 89 | ||
6 | A' | 1408 | 1345 | 0.955 | 37 | 90 | ||
7 | A' | 1111 | 1060 | 0.954 | 37 | 91 | ||
8 | A' | 1089 | 1033 | 0.949 | 37 | 92 | ||
9 | A" | 3110 | 2960 | 0.952 | 37 | 93 | ||
10 | A" | 1520 | 1477 | 0.972 | 37 | 94 | ||
11 | A" | 1210 | 1165 | 0.963 | 37 | 95 | ||
12 | A" | 331 | 200 | 0.604 | 37 | 96 | ||
CHONH2 | formamide | 1 | A' | 3801 | 3564 | 0.937 | 38 | 97 |
2 | A' | 3660 | 3439 | 0.940 | 38 | 98 | ||
3 | A' | 3037 | 2854 | 0.940 | 38 | 99 | ||
4 | A' | 1859 | 1754 | 0.944 | 38 | 100 | ||
5 | A' | 1656 | 1577 | 0.952 | 38 | 101 | ||
6 | A' | 1473 | 1390 | 0.943 | 38 | 102 | ||
7 | A' | 1290 | 1258 | 0.975 | 38 | 103 | ||
8 | A' | 1077 | 1046 | 0.971 | 38 | 104 | ||
9 | A' | 583 | 581 | 0.997 | 38 | 105 | ||
10 | A" | 1057 | 1021 | 0.966 | 38 | 106 | ||
11 | A" | 612 | 603 | 0.985 | 38 | 107 | ||
12 | A" | 337i | 289 | -0.856 | 38 | 108 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1167 | 1122 | 0.962 | 39 | 109 |
2 | A1 | 415 | 401 | 0.967 | 39 | 110 | ||
3 | A1 | 180 | 176 | 0.980 | 39 | 111 | ||
5 | B2 | 752 | 728 | 0.968 | 39 | 112 | ||
6 | B2 | 304 | 289 | 0.950 | 39 | 113 | ||
7 | E | 952 | 917 | 0.963 | 39 | 114 | ||
8 | E | 512 | 512 | 1.001 | 39 | 115 | ||
9 | E | 102 | 104 | 1.016 | 39 | 116 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3726 | 3447 | 0.925 | 40 | 117 |
2 | A' | 3343 | 3102 | 0.928 | 40 | 118 | ||
3 | A' | 1562 | 1441 | 0.923 | 40 | 119 | ||
4 | A' | 1516 | 1384 | 0.913 | 40 | 120 | ||
5 | A' | 1340 | 1259 | 0.940 | 40 | 121 | ||
6 | A' | 1314 | 1159 | 0.882 | 40 | 122 | ||
7 | A' | 1178 | 1084 | 0.921 | 40 | 123 | ||
8 | A' | 1117 | 1015 | 0.909 | 40 | 124 | ||
9 | A' | 1082 | 1002 | 0.926 | 40 | 125 | ||
10 | A' | 1027 | 969 | 0.944 | 40 | 126 | ||
11 | A' | 988 | 925 | 0.936 | 40 | 127 | ||
12 | A" | 838 | 906 | 1.081 | 40 | 128 | ||
13 | A" | 726 | 663 | 0.914 | 40 | 129 | ||
14 | A" | 687 | 658 | 0.958 | 40 | 130 | ||
15 | A" | 480 | 578 | 1.205 | 40 | 131 | ||
H2SO4 | Sulfuric acid | 1 | A | 3856 | 3563 | 0.924 | 41 | 132 |
2 | A | 1220 | 1216 | 0.997 | 41 | 133 | ||
3 | A | 1192 | 1136 | 0.953 | 41 | 134 | ||
4 | A | 840 | 831 | 0.989 | 41 | 135 | ||
5 | A | 536 | 548 | 1.023 | 41 | 136 | ||
6 | A | 433 | 422 | 0.973 | 41 | 137 | ||
7 | A | 380 | 379 | 0.997 | 41 | 138 | ||
8 | A | 259 | 224 | 0.866 | 41 | 139 | ||
9 | B | 3852 | 3567 | 0.926 | 41 | 140 | ||
10 | B | 1479 | 1452 | 0.982 | 41 | 141 | ||
11 | B | 1204 | 1157 | 0.961 | 41 | 142 | ||
12 | B | 891 | 882 | 0.990 | 41 | 143 | ||
13 | B | 551 | 558 | 1.012 | 41 | 144 | ||
14 | B | 496 | 506 | 1.021 | 41 | 145 | ||
15 | B | 319 | 288 | 0.901 | 41 | 146 | ||
C2H6 | Ethane | 1 | A1g | 3076 | 2954 | 0.960 | 42 | 147 |
2 | A1g | 1468 | 1388 | 0.945 | 42 | 148 | ||
3 | A1g | 1024 | 995 | 0.972 | 42 | 149 | ||
4 | A1u | 325 | 289 | 0.889 | 42 | 150 | ||
5 | A2u | 3074 | 2896 | 0.942 | 42 | 151 | ||
6 | A2u | 1441 | 1379 | 0.957 | 42 | 152 | ||
7 | Eg | 3137 | 2969 | 0.946 | 42 | 153 | ||
8 | Eg | 1524 | 1468 | 0.963 | 42 | 154 | ||
9 | Eg | 1252 | 1190 | 0.951 | 42 | 155 | ||
10 | Eu | 3160 | 2985 | 0.945 | 42 | 156 | ||
11 | Eu | 1528 | 1469 | 0.961 | 42 | 157 | ||
12 | Eu | 837 | 822 | 0.982 | 42 | 158 | ||
C3H5 | Allyl radical | 1 | A1 | 3304 | 3114 | 0.943 | 43 | 159 |
2 | A1 | 3206 | 3048 | 0.951 | 43 | 160 | ||
4 | A1 | 1564 | 1488 | 0.952 | 43 | 161 | ||
5 | A1 | 1310 | 1245 | 0.950 | 43 | 162 | ||
6 | A1 | 1064 | 1066 | 1.002 | 43 | 163 | ||
7 | A1 | 438 | 427 | 0.974 | 43 | 164 | ||
9 | A2 | 552 | 549 | 0.995 | 43 | 165 | ||
10 | B1 | 988 | 968 | 0.979 | 43 | 166 | ||
11 | B1 | 682 | 802 | 1.175 | 43 | 167 | ||
12 | B1 | 513 | 518 | 1.010 | 43 | 168 | ||
13 | B2 | 3301 | 3105 | 0.941 | 43 | 169 | ||
14 | B2 | 3197 | 3016 | 0.943 | 43 | 170 | ||
15 | B2 | 1529 | 1463 | 0.957 | 43 | 171 | ||
16 | B2 | 1443 | 1389 | 0.962 | 43 | 172 | ||
17 | B2 | 1153 | 1182 | 1.025 | 43 | 173 | ||
C3H3NO | Oxazole | 1 | A' | 3355 | 3170 | 0.945 | 44 | 174 |
2 | A' | 3330 | 3144 | 0.944 | 44 | 175 | ||
3 | A' | 3321 | 3141 | 0.946 | 44 | 176 | ||
4 | A' | 1630 | 1537 | 0.943 | 44 | 177 | ||
5 | A' | 1584 | 1504 | 0.950 | 44 | 178 | ||
6 | A' | 1400 | 1324 | 0.945 | 44 | 179 | ||
7 | A' | 1317 | 1252 | 0.950 | 44 | 180 | ||
8 | A' | 1223 | 1139 | 0.932 | 44 | 181 | ||
9 | A' | 1147 | 1086 | 0.947 | 44 | 182 | ||
10 | A' | 1131 | 1078 | 0.953 | 44 | 183 | ||
11 | A' | 1108 | 1046 | 0.944 | 44 | 184 | ||
12 | A' | 950 | 899 | 0.946 | 44 | 185 | ||
13 | A' | 932 | 854 | 0.917 | 44 | 186 | ||
14 | A" | 834 | 907 | 1.088 | 44 | 187 | ||
15 | A" | 795 | 830 | 1.044 | 44 | 188 | ||
16 | A" | 728 | 750 | 1.030 | 44 | 189 | ||
17 | A" | 648 | 647 | 0.998 | 44 | 190 | ||
18 | A" | 592 | 607 | 1.025 | 44 | 191 | ||
C3H6 | Cyclopropane | 1 | A1' | 3190 | 3038 | 0.952 | 45 | 192 |
2 | A1' | 1561 | 1479 | 0.947 | 45 | 193 | ||
3 | A1' | 1235 | 1188 | 0.962 | 45 | 194 | ||
4 | A1" | 1196 | 1126 | 0.941 | 45 | 195 | ||
5 | A2' | 1134 | 1070 | 0.943 | 45 | 196 | ||
6 | A2" | 3284 | 3103 | 0.945 | 45 | 197 | ||
7 | A2" | 879 | 854 | 0.972 | 45 | 198 | ||
8 | E' | 3180 | 3025 | 0.951 | 45 | 199 | ||
9 | E' | 1507 | 1438 | 0.954 | 45 | 200 | ||
10 | E' | 1117 | 1029 | 0.921 | 45 | 201 | ||
11 | E' | 908 | 866 | 0.954 | 45 | 202 | ||
12 | E" | 3264 | 3082 | 0.944 | 45 | 203 | ||
13 | E" | 1247 | 1188 | 0.953 | 45 | 204 | ||
14 | E" | 773 | 739 | 0.956 | 45 | 205 | ||
CH2CHCH3 | Propene | 1 | A' | 3271 | 3090 | 0.945 | 46 | 206 |
2 | A' | 3190 | 3013 | 0.945 | 46 | 207 | ||
3 | A' | 3179 | 2991 | 0.941 | 46 | 208 | ||
4 | A' | 3150 | 2954 | 0.938 | 46 | 209 | ||
5 | A' | 3065 | 2871 | 0.937 | 46 | 210 | ||
6 | A' | 1742 | 1650 | 0.947 | 46 | 211 | ||
7 | A' | 1528 | 1470 | 0.962 | 46 | 212 | ||
8 | A' | 1486 | 1420 | 0.956 | 46 | 213 | ||
9 | A' | 1446 | 1378 | 0.953 | 46 | 214 | ||
10 | A' | 1347 | 1297 | 0.963 | 46 | 215 | ||
11 | A' | 1213 | 1171 | 0.966 | 46 | 216 | ||
12 | A' | 964 | 963 | 0.999 | 46 | 217 | ||
13 | A' | 941 | 920 | 0.978 | 46 | 218 | ||
14 | A' | 431 | 428 | 0.994 | 46 | 219 | ||
15 | A" | 3128 | 2954 | 0.944 | 46 | 220 | ||
16 | A" | 1499 | 1443 | 0.963 | 46 | 221 | ||
17 | A" | 1086 | 1045 | 0.962 | 46 | 222 | ||
18 | A" | 1013 | 991 | 0.979 | 46 | 223 | ||
19 | A" | 868 | 912 | 1.051 | 46 | 224 | ||
20 | A" | 569 | 578 | 1.016 | 46 | 225 | ||
21 | A" | 193 | 174 | 0.902 | 46 | 226 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3514 | 3332 | 0.948 | 47 | 227 |
2 | A' | 3160 | 2988 | 0.945 | 47 | 228 | ||
3 | A' | 3086 | 47 | 229 | ||||
4 | A' | 3080 | 47 | 230 | ||||
5 | A' | 2240 | 2116 | 0.945 | 47 | 231 | ||
6 | A' | 1531 | 1470 | 0.960 | 47 | 232 | ||
7 | A' | 1514 | 1446 | 0.955 | 47 | 233 | ||
8 | A' | 1452 | 1385 | 0.954 | 47 | 234 | ||
9 | A' | 1391 | 1322 | 0.950 | 47 | 235 | ||
10 | A' | 1117 | 1070 | 0.958 | 47 | 236 | ||
11 | A' | 1045 | 1008 | 0.965 | 47 | 237 | ||
12 | A' | 861 | 840 | 0.976 | 47 | 238 | ||
13 | A' | 629 | 634 | 1.009 | 47 | 239 | ||
14 | A' | 508 | 509 | 1.001 | 47 | 240 | ||
15 | A' | 182 | 197 | 1.078 | 47 | 241 | ||
16 | A" | 3167 | 2988 | 0.944 | 47 | 242 | ||
17 | A" | 3122 | 2939 | 0.941 | 47 | 243 | ||
18 | A" | 1524 | 1462 | 0.959 | 47 | 244 | ||
19 | A" | 1311 | 1261 | 0.962 | 47 | 245 | ||
20 | A" | 1133 | 1090 | 0.962 | 47 | 246 | ||
21 | A" | 804 | 782 | 0.973 | 47 | 247 | ||
22 | A" | 600 | 630 | 1.049 | 47 | 248 | ||
23 | A" | 319 | 344 | 1.077 | 47 | 249 | ||
24 | A" | 202 | 213 | 1.053 | 47 | 250 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3176 | 3005 | 0.946 | 48 | 251 |
2 | A' | 3158 | 2955 | 0.936 | 48 | 252 | ||
3 | A' | 3136 | 2927 | 0.933 | 48 | 253 | ||
4 | A' | 3077 | 2878 | 0.935 | 48 | 254 | ||
5 | A' | 1530 | 1472 | 0.962 | 48 | 255 | ||
6 | A' | 1524 | 1454 | 0.954 | 48 | 256 | ||
7 | A' | 1466 | 1390 | 0.948 | 48 | 257 | ||
8 | A' | 1344 | 1270 | 0.945 | 48 | 258 | ||
9 | A' | 1225 | 1163 | 0.950 | 48 | 259 | ||
10 | A' | 1115 | 1065 | 0.955 | 48 | 260 | ||
11 | A' | 929 | 888 | 0.956 | 48 | 261 | ||
12 | A' | 666 | 633 | 0.950 | 48 | 262 | ||
13 | A' | 432 | 418 | 0.968 | 48 | 263 | ||
14 | A' | 346 | 336 | 0.970 | 48 | 264 | ||
15 | A' | 290 | 253 | 0.874 | 48 | 265 | ||
16 | A" | 3170 | 2997 | 0.945 | 48 | 266 | ||
17 | A" | 3149 | 2985 | 0.948 | 48 | 267 | ||
18 | A" | 3072 | 2947 | 0.959 | 48 | 268 | ||
19 | A" | 1510 | 1472 | 0.975 | 48 | 269 | ||
20 | A" | 1510 | 1454 | 0.963 | 48 | 270 | ||
21 | A" | 1450 | 1377 | 0.950 | 48 | 271 | ||
22 | A" | 1390 | 1334 | 0.960 | 48 | 272 | ||
23 | A" | 1179 | 1123 | 0.953 | 48 | 273 | ||
24 | A" | 981 | 972 | 0.991 | 48 | 274 | ||
25 | A" | 965 | 936 | 0.970 | 48 | 275 | ||
26 | A" | 333 | 317 | 0.952 | 48 | 276 | ||
27 | A" | 247 | 276 | 1.118 | 48 | 277 |
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200 | ![]() |
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150 | ![]() |
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100 | ![]() |
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50 | ![]() |
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0 | ![]() |
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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 |