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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 | ||
0.957 ± 0.024 | 42 | 342 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4399 | 4161 | 0.946 | 1 | 1 |
BH | Boron monohydride | 1 | Σ | 2362 | 2269 | 0.961 | 2 | 2 |
AlH | aluminum monohydride | 1 | Σ | 1682 | 1625 | 0.966 | 3 | 3 |
CH | Methylidyne | 1 | Σ | 2851 | 2733 | 0.959 | 4 | 4 |
1 | Σ | 3154 | 4 | 5 | ||||
SiH | Silylidyne | 1 | Σ | 2043 | 1971 | 0.965 | 5 | 6 |
NH | Imidogen | 1 | Σ | 3259 | 3126 | 0.959 | 6 | 7 |
PH | phosphorus monohydride | 1 | Σ | 2363 | 2276 | 0.963 | 7 | 8 |
1 | Σ | 2393 | 2319 | 0.969 | 7 | 9 | ||
OH | Hydroxyl radical | 1 | Σ | 3752 | 3570 | 0.951 | 8 | 10 |
HS | Mercapto radical | 1 | Σ | 2720 | 2599 | 0.956 | 9 | 11 |
CS | carbon monosulfide | 1 | Σ | 1351 | 1272 | 0.942 | 10 | 12 |
HF | Hydrogen fluoride | 1 | Σ | 4189 | 3961 | 0.946 | 11 | 13 |
HCl | Hydrogen chloride | 1 | Σ | 3043 | 2886 | 0.948 | 12 | 14 |
BH2 | boron dihydride | 2 | A1 | 1037 | 954 | 0.920 | 13 | 15 |
AlH2 | aluminum dihydride | 1 | A1 | 1846 | 1770 | 0.959 | 14 | 16 |
2 | A1 | 773 | 760 | 0.984 | 14 | 17 | ||
3 | B2 | 1881 | 1807 | 0.960 | 14 | 18 | ||
SiH2 | silicon dihydride | 1 | A1 | 2080 | 1996 | 0.959 | 15 | 19 |
2 | A1 | 1042 | 999 | 0.959 | 15 | 20 | ||
3 | B2 | 2078 | 1993 | 0.959 | 15 | 21 | ||
PH2 | Phosphino radical | 1 | A1 | 2409 | 2310 | 0.959 | 16 | 22 |
2 | A1 | 1142 | 1102 | 0.965 | 16 | 23 | ||
H2O | Water | 1 | A1 | 3866 | 3657 | 0.946 | 17 | 24 |
2 | A1 | 1699 | 1595 | 0.939 | 17 | 25 | ||
3 | B2 | 3969 | 3756 | 0.946 | 17 | 26 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2751 | 2615 | 0.951 | 18 | 27 |
2 | A1 | 1219 | 1183 | 0.970 | 18 | 28 | ||
3 | B2 | 2771 | 2626 | 0.948 | 18 | 29 | ||
CF2 | Difluoromethylene | 1 | A1 | 1283 | 1225 | 0.955 | 19 | 30 |
2 | A1 | 679 | 667 | 0.982 | 19 | 31 | ||
3 | B2 | 1198 | 1114 | 0.930 | 19 | 32 | ||
BH3 | boron trihydride | 2 | A2" | 1163 | 1148 | 0.987 | 20 | 33 |
3 | E' | 2713 | 2602 | 0.959 | 20 | 34 | ||
4 | E' | 1218 | 1197 | 0.982 | 20 | 35 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1931 | 1900 | 0.984 | 21 | 36 |
2 | A2" | 728 | 698 | 0.958 | 21 | 37 | ||
3 | E' | 1940 | 1883 | 0.970 | 21 | 38 | ||
4 | E' | 797 | 783 | 0.983 | 21 | 39 | ||
SiH3 | Silyl radical | 1 | A1 | 2226 | 2136 | 0.959 | 22 | 40 |
2 | A1 | 786 | 728 | 0.926 | 22 | 41 | ||
3 | E | 2262 | 2185 | 0.966 | 22 | 42 | ||
4 | E | 944 | 922 | 0.977 | 22 | 43 | ||
NH3 | Ammonia | 1 | A1 | 3474 | 3337 | 0.961 | 23 | 44 |
2 | A1 | 1178 | 950 | 0.806 | 23 | 45 | ||
3 | E | 3601 | 3444 | 0.956 | 23 | 46 | ||
4 | E | 1697 | 1627 | 0.959 | 23 | 47 | ||
PH3 | Phosphine | 1 | A1 | 2437 | 2323 | 0.953 | 24 | 48 |
2 | A1 | 1043 | 992 | 0.951 | 24 | 49 | ||
3 | E | 2448 | 2328 | 0.951 | 24 | 50 | ||
4 | E | 1155 | 1118 | 0.968 | 24 | 51 | ||
HNCO | Isocyanic acid | 1 | A' | 3702 | 3538 | 0.956 | 25 | 52 |
2 | A' | 2362 | 2269 | 0.961 | 25 | 53 | ||
3 | A' | 1346 | 1327 | 0.986 | 25 | 54 | ||
4 | A' | 858 | 777 | 0.905 | 25 | 55 | ||
5 | A' | 558 | 577 | 1.034 | 25 | 56 | ||
6 | A" | 635 | 656 | 1.033 | 25 | 57 | ||
CH4 | Methane | 1 | A1 | 3060 | 2917 | 0.953 | 26 | 58 |
2 | E | 1560 | 1534 | 0.983 | 26 | 59 | ||
3 | T2 | 3197 | 3019 | 0.944 | 26 | 60 | ||
4 | T2 | 1344 | 1306 | 0.972 | 26 | 61 | ||
SiH4 | Silane | 1 | A1 | 2256 | 2187 | 0.969 | 27 | 62 |
2 | E | 986 | 975 | 0.989 | 27 | 63 | ||
3 | T2 | 2267 | 2191 | 0.966 | 27 | 64 | ||
4 | T2 | 936 | 914 | 0.977 | 27 | 65 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2304 | 2224 | 0.965 | 28 | 66 |
2 | A1 | 961 | 954 | 0.993 | 28 | 67 | ||
3 | A1 | 529 | 527 | 0.997 | 28 | 68 | ||
4 | A1 | 188 | 188 | 1.002 | 28 | 69 | ||
5 | A2 | 725 | 710 | 0.979 | 28 | 70 | ||
6 | B1 | 2320 | 2237 | 0.964 | 28 | 71 | ||
7 | B1 | 601 | 602 | 1.001 | 28 | 72 | ||
8 | B2 | 896 | 876 | 0.978 | 28 | 73 | ||
9 | B2 | 596 | 590 | 0.990 | 28 | 74 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 469 | 459 | 0.979 | 29 | 75 |
2 | E | 226 | 217 | 0.960 | 29 | 76 | ||
3 | T2 | 827 | 776 | 0.938 | 29 | 77 | ||
4 | T2 | 324 | 314 | 0.969 | 29 | 78 | ||
C3H4 | cyclopropene | 1 | A1 | 3335 | 3158 | 0.947 | 30 | 79 |
2 | A1 | 3094 | 2909 | 0.940 | 30 | 80 | ||
3 | A1 | 1729 | 1653 | 0.956 | 30 | 81 | ||
4 | A1 | 1524 | 1483 | 0.973 | 30 | 82 | ||
5 | A1 | 1191 | 1110 | 0.932 | 30 | 83 | ||
6 | A1 | 931 | 905 | 0.972 | 30 | 84 | ||
7 | A2 | 1020 | 996 | 0.977 | 30 | 85 | ||
8 | A2 | 840 | 820 | 0.977 | 30 | 86 | ||
9 | B1 | 3170 | 2995 | 0.945 | 30 | 87 | ||
10 | B1 | 1107 | 1088 | 0.983 | 30 | 88 | ||
11 | B1 | 592 | 569 | 0.962 | 30 | 89 | ||
12 | B2 | 3290 | 3124 | 0.950 | 30 | 90 | ||
13 | B2 | 1086 | 1043 | 0.960 | 30 | 91 | ||
14 | B2 | 1049 | 1011 | 0.964 | 30 | 92 | ||
15 | B2 | 808 | 769 | 0.952 | 30 | 93 | ||
CH3NH2 | methyl amine | 1 | A' | 3508 | 3361 | 0.958 | 31 | 94 |
2 | A' | 3110 | 2961 | 0.952 | 31 | 95 | ||
3 | A' | 3018 | 2820 | 0.934 | 31 | 96 | ||
4 | A' | 1677 | 1623 | 0.968 | 31 | 97 | ||
5 | A' | 1504 | 1473 | 0.980 | 31 | 98 | ||
6 | A' | 1468 | 1430 | 0.974 | 31 | 99 | ||
7 | A' | 1206 | 1130 | 0.937 | 31 | 100 | ||
8 | A' | 1093 | 1044 | 0.955 | 31 | 101 | ||
9 | A' | 918 | 780 | 0.849 | 31 | 102 | ||
10 | A" | 3588 | 3427 | 0.955 | 31 | 103 | ||
11 | A" | 3151 | 2985 | 0.947 | 31 | 104 | ||
12 | A" | 1522 | 1485 | 0.976 | 31 | 105 | ||
13 | A" | 1376 | 1335 | 0.970 | 31 | 106 | ||
14 | A" | 988 | 31 | 107 | ||||
15 | A" | 341 | 268 | 0.786 | 31 | 108 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 770 | 774 | 1.005 | 32 | 109 |
2 | Eg | 688 | 642 | 0.933 | 32 | 110 | ||
3 | T1u | 1027 | 948 | 0.922 | 32 | 111 | ||
4 | T1u | 598 | 616 | 1.029 | 32 | 112 | ||
5 | T2g | 498 | 525 | 1.055 | 32 | 113 | ||
6 | T2u | 341 | 347 | 1.016 | 32 | 114 | ||
CH2CHCH3 | Propene | 1 | A' | 3268 | 3090 | 0.946 | 33 | 115 |
2 | A' | 3182 | 3013 | 0.947 | 33 | 116 | ||
3 | A' | 3169 | 2991 | 0.944 | 33 | 117 | ||
4 | A' | 3154 | 2954 | 0.937 | 33 | 118 | ||
5 | A' | 3060 | 2871 | 0.938 | 33 | 119 | ||
6 | A' | 1743 | 1650 | 0.947 | 33 | 120 | ||
7 | A' | 1496 | 1470 | 0.983 | 33 | 121 | ||
8 | A' | 1460 | 1420 | 0.973 | 33 | 122 | ||
9 | A' | 1413 | 1378 | 0.975 | 33 | 123 | ||
10 | A' | 1325 | 1297 | 0.979 | 33 | 124 | ||
11 | A' | 1197 | 1171 | 0.978 | 33 | 125 | ||
12 | A' | 947 | 963 | 1.017 | 33 | 126 | ||
13 | A' | 944 | 920 | 0.975 | 33 | 127 | ||
14 | A' | 422 | 428 | 1.013 | 33 | 128 | ||
15 | A" | 3132 | 2954 | 0.943 | 33 | 129 | ||
16 | A" | 1482 | 1443 | 0.974 | 33 | 130 | ||
17 | A" | 1071 | 1045 | 0.976 | 33 | 131 | ||
18 | A" | 1021 | 991 | 0.971 | 33 | 132 | ||
19 | A" | 937 | 912 | 0.973 | 33 | 133 | ||
20 | A" | 584 | 578 | 0.989 | 33 | 134 | ||
21 | A" | 200 | 174 | 0.871 | 33 | 135 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3492 | 3345 | 0.958 | 34 | 136 |
2 | A' | 3143 | 2985 | 0.950 | 34 | 137 | ||
3 | A' | 3070 | 2840 | 0.925 | 34 | 138 | ||
4 | A' | 3052 | 2860 | 0.937 | 34 | 139 | ||
5 | A' | 1675 | 1622 | 0.968 | 34 | 140 | ||
6 | A' | 1509 | 1487 | 0.985 | 34 | 141 | ||
7 | A' | 1490 | 1465 | 0.983 | 34 | 142 | ||
8 | A' | 1424 | 1378 | 0.968 | 34 | 143 | ||
9 | A' | 1391 | 1397 | 1.005 | 34 | 144 | ||
10 | A' | 1183 | 1016 | 0.858 | 34 | 145 | ||
11 | A' | 1107 | 1086 | 0.981 | 34 | 146 | ||
12 | A' | 947 | 892 | 0.942 | 34 | 147 | ||
13 | A' | 903 | 773 | 0.856 | 34 | 148 | ||
14 | A' | 405 | 403 | 0.994 | 34 | 149 | ||
15 | A" | 3573 | 3412 | 0.955 | 34 | 150 | ||
16 | A" | 3141 | 2924 | 0.931 | 34 | 151 | ||
17 | A" | 3111 | 2906 | 0.934 | 34 | 152 | ||
18 | A" | 1495 | 1455 | 0.973 | 34 | 153 | ||
19 | A" | 1410 | 1238 | 0.878 | 34 | 154 | ||
20 | A" | 1283 | 1293 | 1.007 | 34 | 155 | ||
21 | A" | 1020 | 1117 | 1.095 | 34 | 156 | ||
22 | A" | 783 | 816 | 1.042 | 34 | 157 | ||
23 | A" | 324 | 259 | 0.798 | 34 | 158 | ||
24 | A" | 266 | 218 | 0.820 | 34 | 159 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3230 | 3055 | 0.946 | 35 | 160 |
2 | Ag | 1678 | 1580 | 0.942 | 35 | 161 | ||
3 | Ag | 1264 | 1233 | 0.976 | 35 | 162 | ||
4 | Ag | 1055 | 1016 | 0.963 | 35 | 163 | ||
5 | Ag | 608 | 602 | 0.991 | 35 | 164 | ||
6 | Au | 1007 | 960 | 0.953 | 35 | 165 | ||
7 | Au | 367 | 350 | 0.952 | 35 | 166 | ||
8 | B1g | 955 | 927 | 0.970 | 35 | 167 | ||
9 | B1u | 3208 | 3012 | 0.939 | 35 | 168 | ||
10 | B1u | 1540 | 1483 | 0.963 | 35 | 169 | ||
11 | B1u | 1177 | 1130 | 0.960 | 35 | 170 | ||
12 | B1u | 1051 | 1018 | 0.969 | 35 | 171 | ||
13 | B2g | 989 | 983 | 0.994 | 35 | 172 | ||
14 | B2g | 768 | 756 | 0.984 | 35 | 173 | ||
15 | B2u | 3225 | 3069 | 0.952 | 35 | 174 | ||
16 | B2u | 1455 | 1411 | 0.970 | 35 | 175 | ||
17 | B2u | 1175 | 1149 | 0.978 | 35 | 176 | ||
18 | B2u | 1103 | 1063 | 0.963 | 35 | 177 | ||
19 | B3g | 3207 | 3040 | 0.948 | 35 | 178 | ||
20 | B3g | 1617 | 1525 | 0.943 | 35 | 179 | ||
21 | B3g | 1375 | 1346 | 0.979 | 35 | 180 | ||
22 | B3g | 718 | 704 | 0.981 | 35 | 181 | ||
23 | B3u | 814 | 785 | 0.964 | 35 | 182 | ||
24 | B3u | 431 | 418 | 0.970 | 35 | 183 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3190 | 2990 | 0.937 | 36 | 184 |
2 | A | 3176 | 2983 | 0.939 | 36 | 185 | ||
3 | A | 3077 | 2913 | 0.947 | 36 | 186 | ||
4 | A | 1481 | 1426 | 0.963 | 36 | 187 | ||
5 | A | 1469 | 1419 | 0.966 | 36 | 188 | ||
6 | A | 1362 | 1311 | 0.963 | 36 | 189 | ||
7 | A | 983 | 955 | 0.971 | 36 | 190 | ||
8 | A | 977 | 949 | 0.971 | 36 | 191 | ||
9 | A | 727 | 694 | 0.955 | 36 | 192 | ||
10 | A | 508 | 509 | 1.002 | 36 | 193 | ||
11 | A | 237 | 240 | 1.012 | 36 | 194 | ||
12 | A | 158 | 134 | 0.848 | 36 | 195 | ||
13 | A | 97 | 117 | 1.211 | 36 | 196 | ||
14 | B | 3190 | 2990 | 0.937 | 36 | 197 | ||
15 | B | 3176 | 2983 | 0.939 | 36 | 198 | ||
16 | B | 3075 | 2915 | 0.948 | 36 | 199 | ||
17 | B | 1484 | 1430 | 0.963 | 36 | 200 | ||
18 | B | 1463 | 1415 | 0.967 | 36 | 201 | ||
19 | B | 1353 | 1303 | 0.963 | 36 | 202 | ||
20 | B | 982 | 955 | 0.972 | 36 | 203 | ||
21 | B | 975 | 949 | 0.973 | 36 | 204 | ||
22 | B | 724 | 691 | 0.955 | 36 | 205 | ||
23 | B | 267 | 274 | 1.024 | 36 | 206 | ||
24 | B | 167 | 134 | 0.801 | 36 | 207 | ||
C5H6 | 1,3-Cyclopentadiene | 1 | A1 | 3268 | 3091 | 0.946 | 37 | 208 |
2 | A1 | 3242 | 3075 | 0.949 | 37 | 209 | ||
3 | A1 | 3066 | 2886 | 0.941 | 37 | 210 | ||
4 | A1 | 1609 | 1500 | 0.933 | 37 | 211 | ||
5 | A1 | 1434 | 1378 | 0.961 | 37 | 212 | ||
6 | A1 | 1414 | 1365 | 0.965 | 37 | 213 | ||
7 | A1 | 1131 | 1106 | 0.978 | 37 | 214 | ||
8 | A1 | 1023 | 994 | 0.972 | 37 | 215 | ||
9 | A1 | 940 | 915 | 0.973 | 37 | 216 | ||
10 | A1 | 808 | 802 | 0.993 | 37 | 217 | ||
11 | A2 | 1137 | 1100 | 0.967 | 37 | 218 | ||
12 | A2 | 939 | 941 | 1.002 | 37 | 219 | ||
13 | A2 | 722 | 700 | 0.970 | 37 | 220 | ||
14 | A2 | 509 | 516 | 1.013 | 37 | 221 | ||
15 | B1 | 3110 | 2900 | 0.933 | 37 | 222 | ||
16 | B1 | 953 | 925 | 0.971 | 37 | 223 | ||
17 | B1 | 933 | 891 | 0.955 | 37 | 224 | ||
18 | B1 | 683 | 664 | 0.972 | 37 | 225 | ||
19 | B1 | 341 | 350 | 1.027 | 37 | 226 | ||
20 | B2 | 3259 | 3105 | 0.953 | 37 | 227 | ||
21 | B2 | 3233 | 3043 | 0.941 | 37 | 228 | ||
22 | B2 | 1675 | 1580 | 0.943 | 37 | 229 | ||
23 | B2 | 1339 | 1292 | 0.965 | 37 | 230 | ||
24 | B2 | 1284 | 1239 | 0.965 | 37 | 231 | ||
25 | B2 | 1113 | 1090 | 0.979 | 37 | 232 | ||
26 | B2 | 987 | 959 | 0.972 | 37 | 233 | ||
27 | B2 | 814 | 805 | 0.990 | 37 | 234 | ||
C5H8 | Cyclopentene | 1 | A' | 3242 | 3066 | 0.946 | 38 | 235 |
2 | A' | 3144 | 2958 | 0.941 | 38 | 236 | ||
3 | A' | 3115 | 2916 | 0.936 | 38 | 237 | ||
4 | A' | 3082 | 2902 | 0.942 | 38 | 238 | ||
5 | A' | 3052 | 2852 | 0.934 | 38 | 239 | ||
6 | A' | 1707 | 1616 | 0.947 | 38 | 240 | ||
7 | A' | 1509 | 1467 | 0.972 | 38 | 241 | ||
8 | A' | 1481 | 1449 | 0.978 | 38 | 242 | ||
9 | A' | 1351 | 1302 | 0.964 | 38 | 243 | ||
10 | A' | 1242 | 1284 | 1.034 | 38 | 244 | ||
11 | A' | 1128 | 1213 | 1.075 | 38 | 245 | ||
12 | A' | 1078 | 1048 | 0.972 | 38 | 246 | ||
13 | A' | 993 | 964 | 0.970 | 38 | 247 | ||
14 | A' | 932 | 962 | 1.032 | 38 | 248 | ||
15 | A' | 842 | 904 | 1.074 | 38 | 249 | ||
16 | A' | 719 | 692 | 0.962 | 38 | 250 | ||
17 | A' | 597 | 603 | 1.009 | 38 | 251 | ||
18 | A' | 179 | 254 | 1.415 | 38 | 252 | ||
19 | A" | 3215 | 3039 | 0.945 | 38 | 253 | ||
20 | A" | 3113 | 2967 | 0.953 | 38 | 254 | ||
21 | A" | 3054 | 2927 | 0.958 | 38 | 255 | ||
22 | A" | 1491 | 1467 | 0.984 | 38 | 256 | ||
23 | A" | 1396 | 1432 | 1.026 | 38 | 257 | ||
24 | A" | 1345 | 1356 | 1.008 | 38 | 258 | ||
25 | A" | 1311 | 1302 | 0.993 | 38 | 259 | ||
26 | A" | 1238 | 1297 | 1.047 | 38 | 260 | ||
27 | A" | 1153 | 1207 | 1.047 | 38 | 261 | ||
28 | A" | 1058 | 1113 | 1.052 | 38 | 262 | ||
29 | A" | 964 | 1082 | 1.123 | 38 | 263 | ||
30 | A" | 935 | 937 | 1.003 | 38 | 264 | ||
31 | A" | 901 | 800 | 0.888 | 38 | 265 | ||
32 | A" | 779 | 702 | 0.901 | 38 | 266 | ||
33 | A" | 389 | 387 | 0.994 | 38 | 267 | ||
C8H8 | cubane | 1 | A1g | 3173 | 2995 | 0.944 | 39 | 268 |
2 | A1g | 1036 | 1002 | 0.967 | 39 | 269 | ||
3 | A2u | 3138 | 2978 | 0.949 | 39 | 270 | ||
4 | A2u | 1043 | 839 | 0.804 | 39 | 271 | ||
5 | Eg | 1143 | 1083 | 0.948 | 39 | 272 | ||
6 | Eg | 920 | 912 | 0.991 | 39 | 273 | ||
7 | Eu | 1169 | 1151 | 0.985 | 39 | 274 | ||
8 | Eu | 624 | 617 | 0.989 | 39 | 275 | ||
9 | T1g | 1162 | 1130 | 0.973 | 39 | 276 | ||
10 | T1u | 3155 | 2978 | 0.944 | 39 | 277 | ||
11 | T1u | 1284 | 1230 | 0.958 | 39 | 278 | ||
12 | T1u | 874 | 853 | 0.976 | 39 | 279 | ||
13 | T2g | 3147 | 2970 | 0.944 | 39 | 280 | ||
14 | T2g | 1247 | 1182 | 0.948 | 39 | 281 | ||
15 | T2g | 846 | 821 | 0.971 | 39 | 282 | ||
16 | T2g | 674 | 665 | 0.987 | 39 | 283 | ||
17 | T2u | 1102 | 1036 | 0.940 | 39 | 284 | ||
18 | T2u | 842 | 829 | 0.984 | 39 | 285 |
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40 | ![]() |
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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 |