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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
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiO lithium oxide 1 Σ 817 799 0.978 1 1
NaO sodium monoxide 1 Σ 482     2 2
CS carbon monosulfide 1 Σ 1178 1272 1.080 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' 3192 3013 0.944 5 14
    3 A' 3177 2991 0.941 5 15
    4 A' 3142 2954 0.940 5 16
    5 A' 3065 2871 0.937 5 17
    6 A' 1762 1650 0.937 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 0.958 5 24
    13 A' 952 920 0.966 5 25
    14 A' 443 428 0.966 5 26
    15 A" 3123 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" 608 578 0.951 5 32
    21 A" 191 174 0.911 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' 3080 2895 0.940 7 60
    4 A' 3050 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' 1518 1390 0.916 7 65
    9 A' 1486 1376 0.926 7 66
    10 A' 1440 1335 0.927 7 67
    11 A' 1164 1093 0.939 7 68
    12 A' 1069 993 0.929 7 69
    13 A' 891 848 0.952 7 70
    14 A' 695 668 0.961 7 71
    15 A' 275 271 0.986 7 72
    16 A" 3190 2992 0.938 7 73
    17 A" 3106 2942 0.947 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 0.958 7 80
    24 A" 132 135 1.020 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

How do we calculate the scaling factor?

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 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