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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CISD/3-21G*
Scale factor How many Source
Molecules Vibrations
0.934 ± 0.026 9 141 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiO lithium oxide 1 Σ 891 815 0.914 1 1
NaO sodium monoxide 1 Σ 538 492 0.914 2 2
CS carbon monosulfide 1 Σ 1329 1285 0.967 3 3
SiH2Cl2 dichlorosilane 1 A1 2406 2224 0.924 4 4
    2 A1 1009 954 0.946 4 5
    3 A1 558 527 0.944 4 6
    4 A1 200 188 0.941 4 7
    5 A2 770 710 0.922 4 8
    6 B1 2418 2237 0.925 4 9
    7 B1 630 602 0.955 4 10
    8 B2 947 876 0.925 4 11
    9 B2 628 590 0.939 4 12
CH2CHCH3 Propene 1 A' 3263 3090 0.947 5 13
    2 A' 3195 3013 0.943 5 14
    3 A' 3181 2991 0.940 5 15
    4 A' 3152 2954 0.937 5 16
    5 A' 3084 2871 0.931 5 17
    6 A' 1754 1650 0.941 5 18
    7 A' 1604 1470 0.916 5 19
    8 A' 1542 1420 0.921 5 20
    9 A' 1507 1378 0.915 5 21
    10 A' 1401 1297 0.926 5 22
    11 A' 1248 1171 0.938 5 23
    12 A' 1019 963 0.945 5 24
    13 A' 917 920 1.003 5 25
    14 A' 449 428 0.954 5 26
    15 A" 3135 2954 0.942 5 27
    16 A" 1591 1443 0.907 5 28
    17 A" 1146 1045 0.912 5 29
    18 A" 1064 991 0.931 5 30
    19 A" 994 912 0.918 5 31
    20 A" 607 578 0.952 5 32
    21 A" 187 174 0.928 5 33
CH3CH2NH2 Ethylamine 1 A' 3466 3345 0.965 6 34
    2 A' 3155 2985 0.946 6 35
    3 A' 3110 2840 0.913 6 36
    4 A' 3086 2860 0.927 6 37
    5 A' 1780 1622 0.911 6 38
    6 A' 1608 1487 0.925 6 39
    7 A' 1592 1465 0.920 6 40
    8 A' 1498 1378 0.920 6 41
    9 A' 1442 1397 0.969 6 42
    10 A' 1193 1016 0.851 6 43
    11 A' 1048 1086 1.037 6 44
    12 A' 914 892 0.975 6 45
    13 A' 808 773 0.957 6 46
    14 A' 403 403 1.000 6 47
    15 A" 3557 3412 0.959 6 48
    16 A" 3161 2924 0.925 6 49
    17 A" 3135 2906 0.927 6 50
    18 A" 1605 1455 0.907 6 51
    19 A" 1445 1238 0.857 6 52
    20 A" 1343 1293 0.963 6 53
    21 A" 1053 1117 1.061 6 54
    22 A" 807 816 1.011 6 55
    23 A" 316 259 0.821 6 56
    24 A" 262 218 0.831 6 57
CH3CH2CHO Propanal 1 A' 3193 2981 0.934 7 58
    2 A' 3128 2904 0.928 7 59
    3 A' 3105 2895 0.933 7 60
    4 A' 3017 2809 0.931 7 61
    5 A' 1782 1743 0.978 7 62
    6 A' 1611 1460 0.906 7 63
    7 A' 1572 1416 0.901 7 64
    8 A' 1523 1390 0.912 7 65
    9 A' 1493 1376 0.922 7 66
    10 A' 1420 1335 0.940 7 67
    11 A' 1153 1093 0.948 7 68
    12 A' 1041 993 0.954 7 69
    13 A' 861 848 0.985 7 70
    14 A' 702 668 0.952 7 71
    15 A' 280 271 0.966 7 72
    16 A" 3197 2992 0.936 7 73
    17 A" 3133 2942 0.939 7 74
    18 A" 1613 1451 0.900 7 75
    19 A" 1365 1250 0.916 7 76
    20 A" 1220 1118 0.916 7 77
    21 A" 967 892 0.923 7 78
    22 A" 737 660 0.895 7 79
    23 A" 240 220 0.917 7 80
    24 A" 135 135 1.000 7 81
CH3COOCH3 methyl acetate 1 A' 3250 3035 0.934 8 82
    2 A' 3249 3031 0.933 8 83
    3 A' 3150 2966 0.941 8 84
    4 A' 3146 2964 0.942 8 85
    5 A' 1844 1771 0.960 8 86
    6 A' 1623 1460 0.899 8 87
    7 A' 1588 1440 0.907 8 88
    8 A' 1557 1430 0.919 8 89
    9 A' 1503 1375 0.915 8 90
    10 A' 1314 1248 0.950 8 91
    11 A' 1243 1159 0.933 8 92
    12 A' 1125 1060 0.942 8 93
    13 A' 1015 980 0.966 8 94
    14 A' 850 844 0.993 8 95
    15 A' 654 639 0.977 8 96
    16 A' 418 429 1.027 8 97
    17 A' 276 303 1.099 8 98
    18 A" 3212 3005 0.935 8 99
    19 A" 3210 2994 0.933 8 100
    20 A" 1608 1460 0.908 8 101
    21 A" 1596 1430 0.896 8 102
    22 A" 1220 1187 0.973 8 103
    23 A" 1151 1036 0.900 8 104
    24 A" 618 607 0.982 8 105
    25 A" 174 187 1.073 8 106
    26 A" 116 136 1.177 8 107
    27 A" 105 110 1.048 8 108
C5H8 1,4-Pentadiene 1 A 3289 3080 0.936 9 109
    2 A 3223 3012 0.934 9 110
    3 A 3207 3012 0.939 9 111
    4 A 3102 2900 0.935 9 112
    5 A 1776 1644 0.926 9 113
    6 A 1584 1433 0.905 9 114
    7 A 1558 1413 0.907 9 115
    8 A 1403 1295 0.923 9 116
    9 A 1341 1263 0.942 9 117
    10 A 1150 1120 0.974 9 118
    11 A 1080 995 0.921 9 119
    12 A 1020 918 0.900 9 120
    13 A 949 876 0.923 9 121
    14 A 703 562 0.800 9 122
    15 A 392 421 1.075 9 123
    16 A 318 137 0.430 9 124
    17 A 86 102 1.190 9 125
    18 A 3289 3080 0.936 9 126
    19 A 3222 3012 0.935 9 127
    20 A 3207 3012 0.939 9 128
    21 A 3143 2982 0.949 9 129
    22 A 1760 1640 0.932 9 130
    23 A 1553 1413 0.910 9 131
    24 A 1405 1314 0.935 9 132
    25 A 1393 1280 0.919 9 133
    26 A 1227 1060 0.864 9 134
    27 A 1081 995 0.920 9 135
    28 A 1019 995 0.976 9 136
    29 A 985 920 0.934 9 137
    30 A 945 760 0.804 9 138
    31 A 637 721 1.132 9 139
    32 A 474 421 0.888 9 140
    33 A 90 331 3.663 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