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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CISD/6-31G
Scale factor How many Source
Molecules Vibrations
0.938 ± 0.029 9 141 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiO lithium oxide 1 Σ 817 815 0.997 1 1
NaO sodium monoxide 1 Σ 482 492 1.022 2 2
CS carbon monosulfide 1 Σ 1178 1285 1.091 3 3
SiH2Cl2 dichlorosilane 1 A1 2231 2224 0.997 4 4
    2 A1 915 954 1.043 4 5
    3 A1 454 527 1.161 4 6
    4 A1 161 188 1.166 4 7
    5 A2 675 710 1.052 4 8
    6 B1 2262 2237 0.989 4 9
    7 B1 554 602 1.086 4 10
    8 B2 844 876 1.037 4 11
    9 B2 513 590 1.149 4 12
CH2CHCH3 Propene 1 A' 3271 3090 0.945 5 13
    2 A' 3193 3013 0.944 5 14
    3 A' 3178 2991 0.941 5 15
    4 A' 3143 2954 0.940 5 16
    5 A' 3066 2871 0.936 5 17
    6 A' 1762 1650 0.936 5 18
    7 A' 1581 1470 0.930 5 19
    8 A' 1529 1420 0.929 5 20
    9 A' 1504 1378 0.916 5 21
    10 A' 1391 1297 0.933 5 22
    11 A' 1249 1171 0.937 5 23
    12 A' 1005 963 0.959 5 24
    13 A' 952 920 0.966 5 25
    14 A' 443 428 0.967 5 26
    15 A" 3124 2954 0.946 5 27
    16 A" 1563 1443 0.923 5 28
    17 A" 1140 1045 0.917 5 29
    18 A" 1053 991 0.941 5 30
    19 A" 979 912 0.932 5 31
    20 A" 607 578 0.953 5 32
    21 A" 189 174 0.919 5 33
CH3CH2NH2 Ethylamine 1 A' 3589 3345 0.932 6 34
    2 A' 3144 2985 0.950 6 35
    3 A' 3089 2840 0.919 6 36
    4 A' 3067 2860 0.932 6 37
    5 A' 1774 1622 0.914 6 38
    6 A' 1585 1487 0.938 6 39
    7 A' 1571 1465 0.932 6 40
    8 A' 1494 1378 0.922 6 41
    9 A' 1453 1397 0.961 6 42
    10 A' 1193 1016 0.851 6 43
    11 A' 1098 1086 0.989 6 44
    12 A' 920 892 0.970 6 45
    13 A' 741 773 1.043 6 46
    14 A' 415 403 0.972 6 47
    15 A" 3699 3412 0.923 6 48
    16 A" 3149 2924 0.929 6 49
    17 A" 3120 2906 0.931 6 50
    18 A" 1578 1455 0.922 6 51
    19 A" 1433 1238 0.864 6 52
    20 A" 1337 1293 0.967 6 53
    21 A" 1042 1117 1.072 6 54
    22 A" 805 816 1.013 6 55
    23 A" 295 259 0.877 6 56
    24 A" 262 218 0.831 6 57
CH3CH2CHO Propanal 1 A' 3182 2981 0.937 7 58
    2 A' 3110 2904 0.934 7 59
    3 A' 3079 2895 0.940 7 60
    4 A' 3049 2809 0.921 7 61
    5 A' 1778 1743 0.980 7 62
    6 A' 1588 1460 0.919 7 63
    7 A' 1561 1416 0.907 7 64
    8 A' 1519 1390 0.915 7 65
    9 A' 1486 1376 0.926 7 66
    10 A' 1441 1335 0.926 7 67
    11 A' 1164 1093 0.939 7 68
    12 A' 1070 993 0.928 7 69
    13 A' 892 848 0.951 7 70
    14 A' 696 668 0.960 7 71
    15 A' 275 271 0.985 7 72
    16 A" 3190 2992 0.938 7 73
    17 A" 3104 2942 0.948 7 74
    18 A" 1585 1451 0.915 7 75
    19 A" 1347 1250 0.928 7 76
    20 A" 1218 1118 0.918 7 77
    21 A" 952 892 0.937 7 78
    22 A" 737 660 0.895 7 79
    23 A" 230 220 0.957 7 80
    24 A" 133 135 1.016 7 81
CH3COOCH3 methyl acetate 1 A' 3267 3035 0.929 8 82
    2 A' 3245 3031 0.934 8 83
    3 A' 3145 2966 0.943 8 84
    4 A' 3135 2964 0.946 8 85
    5 A' 1799 1771 0.984 8 86
    6 A' 1593 1460 0.917 8 87
    7 A' 1572 1440 0.916 8 88
    8 A' 1548 1430 0.924 8 89
    9 A' 1510 1375 0.911 8 90
    10 A' 1346 1248 0.927 8 91
    11 A' 1251 1159 0.927 8 92
    12 A' 1125 1060 0.942 8 93
    13 A' 1024 980 0.957 8 94
    14 A' 858 844 0.984 8 95
    15 A' 660 639 0.967 8 96
    16 A' 430 429 0.997 8 97
    17 A' 277 303 1.095 8 98
    18 A" 3230 3005 0.930 8 99
    19 A" 3209 2994 0.933 8 100
    20 A" 1580 1460 0.924 8 101
    21 A" 1570 1430 0.911 8 102
    22 A" 1215 1187 0.977 8 103
    23 A" 1144 1036 0.906 8 104
    24 A" 611 607 0.994 8 105
    25 A" 178 187 1.053 8 106
    26 A" 124 136 1.097 8 107
    27 A" 91 110 1.207 8 108
C5H8 1,4-Pentadiene 1 A 3296 3080 0.934 9 109
    2 A 3220 3012 0.935 9 110
    3 A 3203 3012 0.940 9 111
    4 A 3074 2900 0.943 9 112
    5 A 1782 1644 0.923 9 113
    6 A 1573 1433 0.911 9 114
    7 A 1540 1413 0.917 9 115
    8 A 1395 1295 0.928 9 116
    9 A 1328 1263 0.951 9 117
    10 A 1146 1120 0.977 9 118
    11 A 1070 995 0.930 9 119
    12 A 1008 918 0.911 9 120
    13 A 954 876 0.919 9 121
    14 A 702 562 0.800 9 122
    15 A 391 421 1.076 9 123
    16 A 308 137 0.444 9 124
    17 A 88 102 1.165 9 125
    18 A 3296 3080 0.934 9 126
    19 A 3217 3012 0.936 9 127
    20 A 3203 3012 0.940 9 128
    21 A 3115 2982 0.957 9 129
    22 A 1769 1640 0.927 9 130
    23 A 1541 1413 0.917 9 131
    24 A 1404 1314 0.936 9 132
    25 A 1392 1280 0.920 9 133
    26 A 1233 1060 0.859 9 134
    27 A 1072 995 0.928 9 135
    28 A 1012 995 0.983 9 136
    29 A 1006 920 0.914 9 137
    30 A 953 760 0.798 9 138
    31 A 634 721 1.137 9 139
    32 A 469 421 0.898 9 140
    33 A 90 331 3.658 9 141

How do we calculate the scaling factor? 2015 08 03 12:34

Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

40 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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