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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 | ||
0.961 ± 0.028 | 21 | 368 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiO | lithium oxide | 1 | Σ | 877 | 799 | 0.911 | 1 | 1 |
NaO | sodium monoxide | 1 | Σ | 525 | 2 | 2 | ||
CS | carbon monosulfide | 1 | Σ | 1257 | 1272 | 1.012 | 3 | 3 |
CF2 | Difluoromethylene | 1 | A1 | 1191 | 1225 | 1.028 | 4 | 4 |
2 | A1 | 608 | 667 | 1.097 | 4 | 5 | ||
3 | B2 | 1153 | 1114 | 0.967 | 4 | 6 | ||
HNCO | Isocyanic acid | 1 | A' | 3723 | 3538 | 0.950 | 5 | 7 |
2 | A' | 2308 | 2269 | 0.983 | 5 | 8 | ||
3 | A' | 1282 | 1327 | 1.035 | 5 | 9 | ||
4 | A' | 618 | 777 | 1.257 | 5 | 10 | ||
5 | A' | 539 | 577 | 1.070 | 5 | 11 | ||
6 | A" | 562 | 656 | 1.168 | 5 | 12 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2346 | 2224 | 0.948 | 6 | 13 |
2 | A1 | 983 | 954 | 0.970 | 6 | 14 | ||
3 | A1 | 551 | 527 | 0.956 | 6 | 15 | ||
4 | A1 | 197 | 188 | 0.956 | 6 | 16 | ||
5 | A2 | 754 | 710 | 0.942 | 6 | 17 | ||
6 | B1 | 2360 | 2237 | 0.948 | 6 | 18 | ||
7 | B1 | 618 | 602 | 0.975 | 6 | 19 | ||
8 | B2 | 924 | 876 | 0.948 | 6 | 20 | ||
9 | B2 | 622 | 590 | 0.949 | 6 | 21 | ||
C3H4 | cyclopropene | 1 | A1 | 3316 | 3158 | 0.952 | 7 | 22 |
2 | A1 | 3107 | 2909 | 0.936 | 7 | 23 | ||
3 | A1 | 1659 | 1653 | 0.996 | 7 | 24 | ||
4 | A1 | 1564 | 1483 | 0.948 | 7 | 25 | ||
5 | A1 | 1121 | 1110 | 0.990 | 7 | 26 | ||
6 | A1 | 919 | 905 | 0.985 | 7 | 27 | ||
7 | A2 | 1044 | 996 | 0.954 | 7 | 28 | ||
8 | A2 | 844 | 820 | 0.971 | 7 | 29 | ||
9 | B1 | 3187 | 2995 | 0.940 | 7 | 30 | ||
10 | B1 | 1114 | 1088 | 0.976 | 7 | 31 | ||
11 | B1 | 626 | 569 | 0.909 | 7 | 32 | ||
12 | B2 | 3267 | 3124 | 0.956 | 7 | 33 | ||
13 | B2 | 1123 | 1043 | 0.929 | 7 | 34 | ||
14 | B2 | 1096 | 1011 | 0.922 | 7 | 35 | ||
15 | B2 | 702 | 769 | 1.096 | 7 | 36 | ||
CH3NH2 | methyl amine | 1 | A' | 3373 | 3361 | 0.997 | 8 | 37 |
2 | A' | 3055 | 2961 | 0.969 | 8 | 38 | ||
3 | A' | 2950 | 2820 | 0.956 | 8 | 39 | ||
4 | A' | 1752 | 1623 | 0.927 | 8 | 40 | ||
5 | A' | 1577 | 1473 | 0.934 | 8 | 41 | ||
6 | A' | 1508 | 1430 | 0.948 | 8 | 42 | ||
7 | A' | 1192 | 1130 | 0.948 | 8 | 43 | ||
8 | A' | 1025 | 1044 | 1.019 | 8 | 44 | ||
9 | A' | 803 | 780 | 0.971 | 8 | 45 | ||
10 | A" | 3464 | 3427 | 0.989 | 8 | 46 | ||
11 | A" | 3093 | 2985 | 0.965 | 8 | 47 | ||
12 | A" | 1600 | 1485 | 0.928 | 8 | 48 | ||
13 | A" | 1386 | 1335 | 0.964 | 8 | 49 | ||
14 | A" | 992 | 8 | 50 | ||||
15 | A" | 334 | 268 | 0.803 | 8 | 51 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 820 | 774 | 0.943 | 9 | 52 |
2 | Eg | 745 | 642 | 0.861 | 9 | 53 | ||
3 | T1u | 1107 | 948 | 0.856 | 9 | 54 | ||
4 | T1u | 610 | 616 | 1.009 | 9 | 55 | ||
5 | T2g | 519 | 525 | 1.011 | 9 | 56 | ||
6 | T2u | 352 | 347 | 0.987 | 9 | 57 | ||
CH2CHCH3 | Propene | 1 | A' | 3193 | 3090 | 0.968 | 10 | 58 |
2 | A' | 3123 | 3013 | 0.965 | 10 | 59 | ||
3 | A' | 3111 | 2991 | 0.961 | 10 | 60 | ||
4 | A' | 3083 | 2954 | 0.958 | 10 | 61 | ||
5 | A' | 3016 | 2871 | 0.952 | 10 | 62 | ||
6 | A' | 1694 | 1650 | 0.974 | 10 | 63 | ||
7 | A' | 1576 | 1470 | 0.933 | 10 | 64 | ||
8 | A' | 1510 | 1420 | 0.941 | 10 | 65 | ||
9 | A' | 1476 | 1378 | 0.934 | 10 | 66 | ||
10 | A' | 1367 | 1297 | 0.949 | 10 | 67 | ||
11 | A' | 1220 | 1171 | 0.960 | 10 | 68 | ||
12 | A' | 998 | 963 | 0.965 | 10 | 69 | ||
13 | A' | 894 | 920 | 1.029 | 10 | 70 | ||
14 | A' | 439 | 428 | 0.976 | 10 | 71 | ||
15 | A" | 3068 | 2954 | 0.963 | 10 | 72 | ||
16 | A" | 1564 | 1443 | 0.923 | 10 | 73 | ||
17 | A" | 1118 | 1045 | 0.935 | 10 | 74 | ||
18 | A" | 1025 | 991 | 0.967 | 10 | 75 | ||
19 | A" | 947 | 912 | 0.963 | 10 | 76 | ||
20 | A" | 586 | 578 | 0.986 | 10 | 77 | ||
21 | A" | 181 | 174 | 0.959 | 10 | 78 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3356 | 3345 | 0.997 | 11 | 79 |
2 | A' | 3086 | 2985 | 0.967 | 11 | 80 | ||
3 | A' | 3039 | 2840 | 0.935 | 11 | 81 | ||
4 | A' | 3016 | 2860 | 0.948 | 11 | 82 | ||
5 | A' | 1748 | 1622 | 0.928 | 11 | 83 | ||
6 | A' | 1578 | 1487 | 0.942 | 11 | 84 | ||
7 | A' | 1562 | 1465 | 0.938 | 11 | 85 | ||
8 | A' | 1466 | 1378 | 0.940 | 11 | 86 | ||
9 | A' | 1411 | 1397 | 0.990 | 11 | 87 | ||
10 | A' | 1174 | 1016 | 0.866 | 11 | 88 | ||
11 | A' | 1021 | 1086 | 1.063 | 11 | 89 | ||
12 | A' | 904 | 892 | 0.986 | 11 | 90 | ||
13 | A' | 800 | 773 | 0.967 | 11 | 91 | ||
14 | A' | 393 | 403 | 1.025 | 11 | 92 | ||
15 | A" | 3447 | 3412 | 0.990 | 11 | 93 | ||
16 | A" | 3091 | 2924 | 0.946 | 11 | 94 | ||
17 | A" | 3066 | 2906 | 0.948 | 11 | 95 | ||
18 | A" | 1576 | 1455 | 0.924 | 11 | 96 | ||
19 | A" | 1418 | 1238 | 0.873 | 11 | 97 | ||
20 | A" | 1318 | 1293 | 0.981 | 11 | 98 | ||
21 | A" | 1036 | 1117 | 1.078 | 11 | 99 | ||
22 | A" | 791 | 816 | 1.032 | 11 | 100 | ||
23 | A" | 316 | 259 | 0.821 | 11 | 101 | ||
24 | A" | 260 | 218 | 0.839 | 11 | 102 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3192 | 3055 | 0.957 | 12 | 103 |
2 | Ag | 1557 | 1580 | 1.015 | 12 | 104 | ||
3 | Ag | 1265 | 1233 | 0.975 | 12 | 105 | ||
4 | Ag | 996 | 1016 | 1.020 | 12 | 106 | ||
5 | Ag | 628 | 602 | 0.959 | 12 | 107 | ||
6 | Au | 1017 | 960 | 0.944 | 12 | 108 | ||
7 | Au | 353 | 350 | 0.992 | 12 | 109 | ||
8 | B1g | 960 | 927 | 0.966 | 12 | 110 | ||
9 | B1u | 3167 | 3012 | 0.951 | 12 | 111 | ||
10 | B1u | 1507 | 1483 | 0.984 | 12 | 112 | ||
11 | B1u | 1155 | 1130 | 0.978 | 12 | 113 | ||
12 | B1u | 1005 | 1018 | 1.013 | 12 | 114 | ||
13 | B2g | 1008 | 983 | 0.976 | 12 | 115 | ||
14 | B2g | 783 | 756 | 0.965 | 12 | 116 | ||
15 | B2u | 3183 | 3069 | 0.964 | 12 | 117 | ||
16 | B2u | 1441 | 1411 | 0.979 | 12 | 118 | ||
17 | B2u | 1089 | 1149 | 1.055 | 12 | 119 | ||
18 | B2u | 974 | 1063 | 1.091 | 12 | 120 | ||
19 | B3g | 3163 | 3040 | 0.961 | 12 | 121 | ||
20 | B3g | 1485 | 1525 | 1.027 | 12 | 122 | ||
21 | B3g | 1389 | 1346 | 0.969 | 12 | 123 | ||
22 | B3g | 725 | 704 | 0.971 | 12 | 124 | ||
23 | B3u | 816 | 785 | 0.962 | 12 | 125 | ||
24 | B3u | 441 | 418 | 0.947 | 12 | 126 | ||
CH3CH2CHO | Propanal | 1 | A' | 3109 | 2981 | 0.959 | 13 | 127 |
2 | A' | 3044 | 2904 | 0.954 | 13 | 128 | ||
3 | A' | 3022 | 2895 | 0.958 | 13 | 129 | ||
4 | A' | 2916 | 2809 | 0.963 | 13 | 130 | ||
5 | A' | 1682 | 1743 | 1.036 | 13 | 131 | ||
6 | A' | 1575 | 1460 | 0.927 | 13 | 132 | ||
7 | A' | 1539 | 1416 | 0.920 | 13 | 133 | ||
8 | A' | 1485 | 1390 | 0.936 | 13 | 134 | ||
9 | A' | 1447 | 1376 | 0.951 | 13 | 135 | ||
10 | A' | 1379 | 1335 | 0.968 | 13 | 136 | ||
11 | A' | 1120 | 1093 | 0.976 | 13 | 137 | ||
12 | A' | 1010 | 993 | 0.983 | 13 | 138 | ||
13 | A' | 832 | 848 | 1.019 | 13 | 139 | ||
14 | A' | 680 | 668 | 0.983 | 13 | 140 | ||
15 | A' | 273 | 271 | 0.992 | 13 | 141 | ||
16 | A" | 3113 | 2992 | 0.961 | 13 | 142 | ||
17 | A" | 3052 | 2942 | 0.964 | 13 | 143 | ||
18 | A" | 1578 | 1451 | 0.920 | 13 | 144 | ||
19 | A" | 1330 | 1250 | 0.940 | 13 | 145 | ||
20 | A" | 1182 | 1118 | 0.946 | 13 | 146 | ||
21 | A" | 936 | 892 | 0.953 | 13 | 147 | ||
22 | A" | 720 | 660 | 0.917 | 13 | 148 | ||
23 | A" | 234 | 220 | 0.942 | 13 | 149 | ||
24 | A" | 130 | 135 | 1.038 | 13 | 150 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3131 | 2990 | 0.955 | 14 | 151 |
2 | A | 3113 | 2983 | 0.958 | 14 | 152 | ||
3 | A | 3039 | 2913 | 0.959 | 14 | 153 | ||
4 | A | 1557 | 1426 | 0.916 | 14 | 154 | ||
5 | A | 1547 | 1419 | 0.917 | 14 | 155 | ||
6 | A | 1439 | 1311 | 0.911 | 14 | 156 | ||
7 | A | 1033 | 955 | 0.924 | 14 | 157 | ||
8 | A | 1028 | 949 | 0.923 | 14 | 158 | ||
9 | A | 688 | 694 | 1.009 | 14 | 159 | ||
10 | A | 510 | 509 | 0.998 | 14 | 160 | ||
11 | A | 241 | 240 | 0.995 | 14 | 161 | ||
12 | A | 153 | 134 | 0.877 | 14 | 162 | ||
13 | A | 105 | 117 | 1.109 | 14 | 163 | ||
14 | B | 3131 | 2990 | 0.955 | 14 | 164 | ||
15 | B | 3112 | 2983 | 0.958 | 14 | 165 | ||
16 | B | 3037 | 2915 | 0.960 | 14 | 166 | ||
17 | B | 1561 | 1430 | 0.916 | 14 | 167 | ||
18 | B | 1541 | 1415 | 0.918 | 14 | 168 | ||
19 | B | 1432 | 1303 | 0.910 | 14 | 169 | ||
20 | B | 1037 | 955 | 0.921 | 14 | 170 | ||
21 | B | 1025 | 949 | 0.926 | 14 | 171 | ||
22 | B | 683 | 691 | 1.011 | 14 | 172 | ||
23 | B | 276 | 274 | 0.991 | 14 | 173 | ||
24 | B | 165 | 134 | 0.815 | 14 | 174 | ||
C5H6 | 1,3-Cyclopentadiene | 1 | A1 | 3222 | 3091 | 0.959 | 15 | 175 |
2 | A1 | 3191 | 3075 | 0.964 | 15 | 176 | ||
3 | A1 | 3039 | 2886 | 0.950 | 15 | 177 | ||
4 | A1 | 1552 | 1500 | 0.967 | 15 | 178 | ||
5 | A1 | 1511 | 1378 | 0.912 | 15 | 179 | ||
6 | A1 | 1401 | 1365 | 0.974 | 15 | 180 | ||
7 | A1 | 1166 | 1106 | 0.948 | 15 | 181 | ||
8 | A1 | 952 | 994 | 1.045 | 15 | 182 | ||
9 | A1 | 876 | 915 | 1.044 | 15 | 183 | ||
10 | A1 | 835 | 802 | 0.960 | 15 | 184 | ||
11 | A2 | 1190 | 1100 | 0.924 | 15 | 185 | ||
12 | A2 | 911 | 941 | 1.033 | 15 | 186 | ||
13 | A2 | 726 | 700 | 0.964 | 15 | 187 | ||
14 | A2 | 516 | 516 | 1.000 | 15 | 188 | ||
15 | B1 | 3076 | 2900 | 0.943 | 15 | 189 | ||
16 | B1 | 972 | 925 | 0.952 | 15 | 190 | ||
17 | B1 | 930 | 891 | 0.958 | 15 | 191 | ||
18 | B1 | 676 | 664 | 0.983 | 15 | 192 | ||
19 | B1 | 358 | 350 | 0.977 | 15 | 193 | ||
20 | B2 | 3210 | 3105 | 0.967 | 15 | 194 | ||
21 | B2 | 3182 | 3043 | 0.956 | 15 | 195 | ||
22 | B2 | 1616 | 1580 | 0.977 | 15 | 196 | ||
23 | B2 | 1349 | 1292 | 0.958 | 15 | 197 | ||
24 | B2 | 1281 | 1239 | 0.967 | 15 | 198 | ||
25 | B2 | 1152 | 1090 | 0.946 | 15 | 199 | ||
26 | B2 | 951 | 959 | 1.009 | 15 | 200 | ||
27 | B2 | 830 | 805 | 0.970 | 15 | 201 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3154 | 3035 | 0.962 | 16 | 202 |
2 | A' | 3150 | 3031 | 0.962 | 16 | 203 | ||
3 | A' | 3057 | 2966 | 0.970 | 16 | 204 | ||
4 | A' | 3048 | 2964 | 0.973 | 16 | 205 | ||
5 | A' | 1750 | 1771 | 1.012 | 16 | 206 | ||
6 | A' | 1579 | 1460 | 0.925 | 16 | 207 | ||
7 | A' | 1550 | 1440 | 0.929 | 16 | 208 | ||
8 | A' | 1504 | 1430 | 0.951 | 16 | 209 | ||
9 | A' | 1457 | 1375 | 0.943 | 16 | 210 | ||
10 | A' | 1256 | 1248 | 0.994 | 16 | 211 | ||
11 | A' | 1197 | 1159 | 0.968 | 16 | 212 | ||
12 | A' | 1076 | 1060 | 0.985 | 16 | 213 | ||
13 | A' | 971 | 980 | 1.009 | 16 | 214 | ||
14 | A' | 804 | 844 | 1.049 | 16 | 215 | ||
15 | A' | 629 | 639 | 1.016 | 16 | 216 | ||
16 | A' | 405 | 429 | 1.060 | 16 | 217 | ||
17 | A' | 270 | 303 | 1.124 | 16 | 218 | ||
18 | A" | 3119 | 3005 | 0.963 | 16 | 219 | ||
19 | A" | 3110 | 2994 | 0.963 | 16 | 220 | ||
20 | A" | 1563 | 1460 | 0.934 | 16 | 221 | ||
21 | A" | 1557 | 1430 | 0.918 | 16 | 222 | ||
22 | A" | 1178 | 1187 | 1.008 | 16 | 223 | ||
23 | A" | 1113 | 1036 | 0.931 | 16 | 224 | ||
24 | A" | 589 | 607 | 1.031 | 16 | 225 | ||
25 | A" | 169 | 187 | 1.105 | 16 | 226 | ||
26 | A" | 105 | 136 | 1.299 | 16 | 227 | ||
27 | A" | 95 | 110 | 1.158 | 16 | 228 | ||
C5H8 | Cyclopentene | 1 | A' | 3193 | 3066 | 0.960 | 17 | 229 |
2 | A' | 3109 | 2958 | 0.951 | 17 | 230 | ||
3 | A' | 3075 | 2916 | 0.948 | 17 | 231 | ||
4 | A' | 3055 | 2902 | 0.950 | 17 | 232 | ||
5 | A' | 3030 | 2852 | 0.941 | 17 | 233 | ||
6 | A' | 1658 | 1616 | 0.975 | 17 | 234 | ||
7 | A' | 1575 | 1467 | 0.931 | 17 | 235 | ||
8 | A' | 1554 | 1449 | 0.932 | 17 | 236 | ||
9 | A' | 1346 | 1302 | 0.968 | 17 | 237 | ||
10 | A' | 1278 | 1284 | 1.005 | 17 | 238 | ||
11 | A' | 1173 | 1213 | 1.034 | 17 | 239 | ||
12 | A' | 1092 | 1048 | 0.959 | 17 | 240 | ||
13 | A' | 946 | 964 | 1.019 | 17 | 241 | ||
14 | A' | 873 | 962 | 1.102 | 17 | 242 | ||
15 | A' | 823 | 904 | 1.098 | 17 | 243 | ||
16 | A' | 725 | 692 | 0.954 | 17 | 244 | ||
17 | A' | 632 | 603 | 0.954 | 17 | 245 | ||
18 | A' | 120 | 254 | 2.116 | 17 | 246 | ||
19 | A" | 3163 | 3039 | 0.961 | 17 | 247 | ||
20 | A" | 3073 | 2967 | 0.965 | 17 | 248 | ||
21 | A" | 3030 | 2927 | 0.966 | 17 | 249 | ||
22 | A" | 1564 | 1467 | 0.938 | 17 | 250 | ||
23 | A" | 1400 | 1432 | 1.023 | 17 | 251 | ||
24 | A" | 1366 | 1356 | 0.993 | 17 | 252 | ||
25 | A" | 1348 | 1302 | 0.966 | 17 | 253 | ||
26 | A" | 1250 | 1297 | 1.038 | 17 | 254 | ||
27 | A" | 1206 | 1207 | 1.001 | 17 | 255 | ||
28 | A" | 1024 | 1113 | 1.087 | 17 | 256 | ||
29 | A" | 967 | 1082 | 1.119 | 17 | 257 | ||
30 | A" | 919 | 937 | 1.020 | 17 | 258 | ||
31 | A" | 874 | 800 | 0.916 | 17 | 259 | ||
32 | A" | 789 | 702 | 0.889 | 17 | 260 | ||
33 | A" | 383 | 387 | 1.010 | 17 | 261 | ||
C5H8 | 1,4-Pentadiene | 1 | A | 3192 | 3080 | 0.965 | 18 | 262 |
2 | A | 3125 | 3012 | 0.964 | 18 | 263 | ||
3 | A | 3110 | 3012 | 0.968 | 18 | 264 | ||
4 | A | 3007 | 2900 | 0.964 | 18 | 265 | ||
5 | A | 1694 | 1644 | 0.970 | 18 | 266 | ||
6 | A | 1545 | 1433 | 0.928 | 18 | 267 | ||
7 | A | 1514 | 1413 | 0.933 | 18 | 268 | ||
8 | A | 1358 | 1295 | 0.954 | 18 | 269 | ||
9 | A | 1301 | 1263 | 0.971 | 18 | 270 | ||
10 | A | 1114 | 1120 | 1.005 | 18 | 271 | ||
11 | A | 1023 | 995 | 0.973 | 18 | 272 | ||
12 | A | 952 | 918 | 0.964 | 18 | 273 | ||
13 | A | 914 | 876 | 0.959 | 18 | 274 | ||
14 | A | 670 | 562 | 0.839 | 18 | 275 | ||
15 | A | 378 | 421 | 1.113 | 18 | 276 | ||
16 | A | 307 | 137 | 0.447 | 18 | 277 | ||
17 | A | 81 | 102 | 1.255 | 18 | 278 | ||
C8H8 | cubane | 1 | A1g | 3169 | 2995 | 0.945 | 19 | 279 |
2 | A1g | 977 | 1002 | 1.025 | 19 | 280 | ||
3 | A2u | 3125 | 2978 | 0.953 | 19 | 281 | ||
4 | A2u | 1052 | 839 | 0.798 | 19 | 282 | ||
5 | Eg | 1124 | 1083 | 0.964 | 19 | 283 | ||
6 | Eg | 910 | 912 | 1.003 | 19 | 284 | ||
7 | Eu | 1145 | 1151 | 1.006 | 19 | 285 | ||
8 | Eu | 603 | 617 | 1.023 | 19 | 286 | ||
9 | T1g | 1180 | 1130 | 0.958 | 19 | 287 | ||
10 | T1u | 3145 | 2978 | 0.947 | 19 | 288 | ||
11 | T1u | 1260 | 1230 | 0.977 | 19 | 289 | ||
12 | T1u | 840 | 853 | 1.015 | 19 | 290 | ||
13 | T2g | 3134 | 2970 | 0.948 | 19 | 291 | ||
14 | T2g | 1205 | 1182 | 0.981 | 19 | 292 | ||
15 | T2g | 820 | 821 | 1.001 | 19 | 293 | ||
16 | T2g | 669 | 665 | 0.995 | 19 | 294 | ||
17 | T2u | 1076 | 1036 | 0.963 | 19 | 295 | ||
18 | T2u | 829 | 829 | 1.000 | 19 | 296 |
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20 | ![]() |
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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 |