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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 | ||
0.935 ± 0.030 | 11 | 171 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiO | lithium oxide | 1 | Σ | 825 | 799 | 0.968 | 1 | 1 |
NaO | sodium monoxide | 1 | Σ | 488 | 2 | 2 | ||
CS | carbon monosulfide | 1 | Σ | 1221 | 1272 | 1.042 | 3 | 3 |
SiH2Cl2 | dichlorosilane | 1 | A1 | 2233 | 2224 | 0.996 | 4 | 4 |
2 | A1 | 916 | 954 | 1.041 | 4 | 5 | ||
3 | A1 | 456 | 527 | 1.156 | 4 | 6 | ||
4 | A1 | 162 | 188 | 1.161 | 4 | 7 | ||
5 | A2 | 677 | 710 | 1.049 | 4 | 8 | ||
6 | B1 | 2265 | 2237 | 0.988 | 4 | 9 | ||
7 | B1 | 556 | 602 | 1.084 | 4 | 10 | ||
8 | B2 | 846 | 876 | 1.035 | 4 | 11 | ||
9 | B2 | 516 | 590 | 1.143 | 4 | 12 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 678 | 774 | 1.141 | 5 | 13 |
2 | Eg | 649 | 642 | 0.988 | 5 | 14 | ||
3 | T1u | 969 | 948 | 0.978 | 5 | 15 | ||
4 | T1u | 449 | 616 | 1.370 | 5 | 16 | ||
5 | T2g | 376 | 525 | 1.396 | 5 | 17 | ||
6 | T2u | 252 | 347 | 1.379 | 5 | 18 | ||
CH2CHCH3 | Propene | 1 | A' | 3276 | 3090 | 0.943 | 6 | 19 |
2 | A' | 3197 | 3013 | 0.942 | 6 | 20 | ||
3 | A' | 3182 | 2991 | 0.940 | 6 | 21 | ||
4 | A' | 3148 | 2954 | 0.938 | 6 | 22 | ||
5 | A' | 3070 | 2871 | 0.935 | 6 | 23 | ||
6 | A' | 1768 | 1650 | 0.933 | 6 | 24 | ||
7 | A' | 1583 | 1470 | 0.929 | 6 | 25 | ||
8 | A' | 1531 | 1420 | 0.927 | 6 | 26 | ||
9 | A' | 1506 | 1378 | 0.915 | 6 | 27 | ||
10 | A' | 1393 | 1297 | 0.931 | 6 | 28 | ||
11 | A' | 1251 | 1171 | 0.936 | 6 | 29 | ||
12 | A' | 1006 | 963 | 0.957 | 6 | 30 | ||
13 | A' | 955 | 920 | 0.964 | 6 | 31 | ||
14 | A' | 444 | 428 | 0.965 | 6 | 32 | ||
15 | A" | 3129 | 2954 | 0.944 | 6 | 33 | ||
16 | A" | 1565 | 1443 | 0.922 | 6 | 34 | ||
17 | A" | 1142 | 1045 | 0.915 | 6 | 35 | ||
18 | A" | 1054 | 991 | 0.940 | 6 | 36 | ||
19 | A" | 980 | 912 | 0.930 | 6 | 37 | ||
20 | A" | 608 | 578 | 0.951 | 6 | 38 | ||
21 | A" | 191 | 174 | 0.910 | 6 | 39 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3598 | 3345 | 0.930 | 7 | 40 |
2 | A' | 3150 | 2985 | 0.948 | 7 | 41 | ||
3 | A' | 3095 | 2840 | 0.918 | 7 | 42 | ||
4 | A' | 3073 | 2860 | 0.931 | 7 | 43 | ||
5 | A' | 1777 | 1622 | 0.913 | 7 | 44 | ||
6 | A' | 1587 | 1487 | 0.937 | 7 | 45 | ||
7 | A' | 1573 | 1465 | 0.931 | 7 | 46 | ||
8 | A' | 1496 | 1378 | 0.921 | 7 | 47 | ||
9 | A' | 1456 | 1397 | 0.960 | 7 | 48 | ||
10 | A' | 1196 | 1016 | 0.849 | 7 | 49 | ||
11 | A' | 1102 | 1086 | 0.985 | 7 | 50 | ||
12 | A' | 922 | 892 | 0.967 | 7 | 51 | ||
13 | A' | 741 | 773 | 1.043 | 7 | 52 | ||
14 | A' | 415 | 403 | 0.970 | 7 | 53 | ||
15 | A" | 3708 | 3412 | 0.920 | 7 | 54 | ||
16 | A" | 3155 | 2924 | 0.927 | 7 | 55 | ||
17 | A" | 3126 | 2906 | 0.930 | 7 | 56 | ||
18 | A" | 1579 | 1455 | 0.922 | 7 | 57 | ||
19 | A" | 1435 | 1238 | 0.863 | 7 | 58 | ||
20 | A" | 1339 | 1293 | 0.966 | 7 | 59 | ||
21 | A" | 1043 | 1117 | 1.071 | 7 | 60 | ||
22 | A" | 806 | 816 | 1.012 | 7 | 61 | ||
23 | A" | 295 | 259 | 0.879 | 7 | 62 | ||
24 | A" | 262 | 218 | 0.832 | 7 | 63 | ||
CH3CH2CHO | Propanal | 1 | A' | 3187 | 2981 | 0.935 | 8 | 64 |
2 | A' | 3114 | 2904 | 0.933 | 8 | 65 | ||
3 | A' | 3085 | 2895 | 0.939 | 8 | 66 | ||
4 | A' | 3057 | 2809 | 0.919 | 8 | 67 | ||
5 | A' | 1792 | 1743 | 0.972 | 8 | 68 | ||
6 | A' | 1589 | 1460 | 0.919 | 8 | 69 | ||
7 | A' | 1563 | 1416 | 0.906 | 8 | 70 | ||
8 | A' | 1520 | 1390 | 0.915 | 8 | 71 | ||
9 | A' | 1490 | 1376 | 0.923 | 8 | 72 | ||
10 | A' | 1443 | 1335 | 0.925 | 8 | 73 | ||
11 | A' | 1165 | 1093 | 0.938 | 8 | 74 | ||
12 | A' | 1071 | 993 | 0.927 | 8 | 75 | ||
13 | A' | 894 | 848 | 0.949 | 8 | 76 | ||
14 | A' | 697 | 668 | 0.958 | 8 | 77 | ||
15 | A' | 275 | 271 | 0.984 | 8 | 78 | ||
16 | A" | 3195 | 2992 | 0.937 | 8 | 79 | ||
17 | A" | 3110 | 2942 | 0.946 | 8 | 80 | ||
18 | A" | 1586 | 1451 | 0.915 | 8 | 81 | ||
19 | A" | 1348 | 1250 | 0.927 | 8 | 82 | ||
20 | A" | 1220 | 1118 | 0.916 | 8 | 83 | ||
21 | A" | 953 | 892 | 0.936 | 8 | 84 | ||
22 | A" | 738 | 660 | 0.894 | 8 | 85 | ||
23 | A" | 230 | 220 | 0.957 | 8 | 86 | ||
24 | A" | 133 | 135 | 1.014 | 8 | 87 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3246 | 2990 | 0.921 | 9 | 88 |
2 | A | 3229 | 2983 | 0.924 | 9 | 89 | ||
3 | A | 3133 | 2913 | 0.930 | 9 | 90 | ||
4 | A | 1558 | 1426 | 0.915 | 9 | 91 | ||
5 | A | 1545 | 1419 | 0.918 | 9 | 92 | ||
6 | A | 1450 | 1311 | 0.904 | 9 | 93 | ||
7 | A | 1037 | 955 | 0.921 | 9 | 94 | ||
8 | A | 1034 | 949 | 0.917 | 9 | 95 | ||
9 | A | 683 | 694 | 1.016 | 9 | 96 | ||
10 | A | 438 | 509 | 1.163 | 9 | 97 | ||
11 | A | 207 | 240 | 1.161 | 9 | 98 | ||
12 | A | 138 | 134 | 0.970 | 9 | 99 | ||
13 | A | 77 | 117 | 1.517 | 9 | 100 | ||
14 | B | 3246 | 2990 | 0.921 | 9 | 101 | ||
15 | B | 3228 | 2983 | 0.924 | 9 | 102 | ||
16 | B | 3129 | 2915 | 0.932 | 9 | 103 | ||
17 | B | 1561 | 1430 | 0.916 | 9 | 104 | ||
18 | B | 1540 | 1415 | 0.919 | 9 | 105 | ||
19 | B | 1444 | 1303 | 0.902 | 9 | 106 | ||
20 | B | 1037 | 955 | 0.921 | 9 | 107 | ||
21 | B | 1032 | 949 | 0.919 | 9 | 108 | ||
22 | B | 679 | 691 | 1.018 | 9 | 109 | ||
23 | B | 236 | 274 | 1.160 | 9 | 110 | ||
24 | B | 149 | 134 | 0.899 | 9 | 111 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3270 | 3035 | 0.928 | 10 | 112 |
2 | A' | 3248 | 3031 | 0.933 | 10 | 113 | ||
3 | A' | 3147 | 2966 | 0.942 | 10 | 114 | ||
4 | A' | 3138 | 2964 | 0.945 | 10 | 115 | ||
5 | A' | 1811 | 1771 | 0.978 | 10 | 116 | ||
6 | A' | 1594 | 1460 | 0.916 | 10 | 117 | ||
7 | A' | 1573 | 1440 | 0.916 | 10 | 118 | ||
8 | A' | 1550 | 1430 | 0.922 | 10 | 119 | ||
9 | A' | 1511 | 1375 | 0.910 | 10 | 120 | ||
10 | A' | 1350 | 1248 | 0.924 | 10 | 121 | ||
11 | A' | 1253 | 1159 | 0.925 | 10 | 122 | ||
12 | A' | 1129 | 1060 | 0.939 | 10 | 123 | ||
13 | A' | 1029 | 980 | 0.953 | 10 | 124 | ||
14 | A' | 862 | 844 | 0.980 | 10 | 125 | ||
15 | A' | 663 | 639 | 0.964 | 10 | 126 | ||
16 | A' | 432 | 429 | 0.994 | 10 | 127 | ||
17 | A' | 278 | 303 | 1.091 | 10 | 128 | ||
18 | A" | 3232 | 3005 | 0.930 | 10 | 129 | ||
19 | A" | 3211 | 2994 | 0.932 | 10 | 130 | ||
20 | A" | 1581 | 1460 | 0.923 | 10 | 131 | ||
21 | A" | 1570 | 1430 | 0.911 | 10 | 132 | ||
22 | A" | 1217 | 1187 | 0.975 | 10 | 133 | ||
23 | A" | 1145 | 1036 | 0.905 | 10 | 134 | ||
24 | A" | 612 | 607 | 0.992 | 10 | 135 | ||
25 | A" | 177 | 187 | 1.055 | 10 | 136 | ||
26 | A" | 126 | 136 | 1.077 | 10 | 137 | ||
27 | A" | 93 | 110 | 1.181 | 10 | 138 | ||
C5H8 | 1,4-Pentadiene | 1 | A | 3300 | 3080 | 0.933 | 11 | 139 |
2 | A | 3224 | 3012 | 0.934 | 11 | 140 | ||
3 | A | 3206 | 3012 | 0.939 | 11 | 141 | ||
4 | A | 3078 | 2900 | 0.942 | 11 | 142 | ||
5 | A | 1786 | 1644 | 0.921 | 11 | 143 | ||
6 | A | 1574 | 1433 | 0.910 | 11 | 144 | ||
7 | A | 1541 | 1413 | 0.917 | 11 | 145 | ||
8 | A | 1396 | 1295 | 0.927 | 11 | 146 | ||
9 | A | 1329 | 1263 | 0.951 | 11 | 147 | ||
10 | A | 1147 | 1120 | 0.976 | 11 | 148 | ||
11 | A | 1070 | 995 | 0.930 | 11 | 149 | ||
12 | A | 1008 | 918 | 0.910 | 11 | 150 | ||
13 | A | 955 | 876 | 0.918 | 11 | 151 | ||
14 | A | 703 | 562 | 0.800 | 11 | 152 | ||
15 | A | 392 | 421 | 1.075 | 11 | 153 | ||
16 | A | 308 | 137 | 0.444 | 11 | 154 | ||
17 | A | 88 | 102 | 1.164 | 11 | 155 |
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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 |