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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CID/3-21G
Scale factor How many Source
Molecules Vibrations
0.932 ± 0.026 9 156 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiO lithium oxide 1 Σ 902 799 0.886 1 1
NaO sodium monoxide 1 Σ 503     2 2
CS carbon monosulfide 1 Σ 1207 1272 1.054 3 3
CH2CHCH3 Propene 1 A' 3269 3090 0.945 4 4
    2 A' 3201 3013 0.941 4 5
    3 A' 3187 2991 0.938 4 6
    4 A' 3159 2954 0.935 4 7
    5 A' 3090 2871 0.929 4 8
    6 A' 1761 1650 0.937 4 9
    7 A' 1606 1470 0.915 4 10
    8 A' 1545 1420 0.919 4 11
    9 A' 1509 1378 0.913 4 12
    10 A' 1403 1297 0.924 4 13
    11 A' 1250 1171 0.937 4 14
    12 A' 1020 963 0.944 4 15
    13 A' 920 920 1.000 4 16
    14 A' 450 428 0.952 4 17
    15 A" 3142 2954 0.940 4 18
    16 A" 1593 1443 0.906 4 19
    17 A" 1148 1045 0.910 4 20
    18 A" 1065 991 0.930 4 21
    19 A" 996 912 0.915 4 22
    20 A" 608 578 0.951 4 23
    21 A" 188 174 0.928 4 24
CH3CH2NH2 Ethylamine 1 A' 3476 3345 0.962 5 25
    2 A' 3162 2985 0.944 5 26
    3 A' 3116 2840 0.912 5 27
    4 A' 3092 2860 0.925 5 28
    5 A' 1784 1622 0.909 5 29
    6 A' 1610 1487 0.924 5 30
    7 A' 1595 1465 0.919 5 31
    8 A' 1500 1378 0.918 5 32
    9 A' 1445 1397 0.967 5 33
    10 A' 1196 1016 0.850 5 34
    11 A' 1053 1086 1.032 5 35
    12 A' 917 892 0.973 5 36
    13 A' 810 773 0.954 5 37
    14 A' 404 403 0.997 5 38
    15 A" 3568 3412 0.956 5 39
    16 A" 3168 2924 0.923 5 40
    17 A" 3141 2906 0.925 5 41
    18 A" 1607 1455 0.906 5 42
    19 A" 1447 1238 0.856 5 43
    20 A" 1345 1293 0.961 5 44
    21 A" 1055 1117 1.059 5 45
    22 A" 808 816 1.010 5 46
    23 A" 315 259 0.822 5 47
    24 A" 262 218 0.831 5 48
CH3CH2CHO Propanal 1 A' 3198 2981 0.932 6 49
    2 A' 3133 2904 0.927 6 50
    3 A' 3110 2895 0.931 6 51
    4 A' 3028 2809 0.928 6 52
    5 A' 1795 1743 0.971 6 53
    6 A' 1612 1460 0.906 6 54
    7 A' 1574 1416 0.899 6 55
    8 A' 1525 1390 0.912 6 56
    9 A' 1497 1376 0.919 6 57
    10 A' 1423 1335 0.938 6 58
    11 A' 1155 1093 0.946 6 59
    12 A' 1043 993 0.952 6 60
    13 A' 864 848 0.981 6 61
    14 A' 704 668 0.949 6 62
    15 A' 282 271 0.962 6 63
    16 A" 3203 2992 0.934 6 64
    17 A" 3138 2942 0.937 6 65
    18 A" 1614 1451 0.899 6 66
    19 A" 1366 1250 0.915 6 67
    20 A" 1222 1118 0.915 6 68
    21 A" 967 892 0.922 6 69
    22 A" 739 660 0.894 6 70
    23 A" 241 220 0.915 6 71
    24 A" 137 135 0.983 6 72
CH3SSCH3 Disulfide, dimethyl 1 A 3255 2990 0.919 7 73
    2 A 3233 2983 0.923 7 74
    3 A 3146 2913 0.926 7 75
    4 A 1580 1426 0.902 7 76
    5 A 1574 1419 0.902 7 77
    6 A 1447 1311 0.906 7 78
    7 A 1028 955 0.929 7 79
    8 A 1023 949 0.927 7 80
    9 A 661 694 1.051 7 81
    10 A 435 509 1.170 7 82
    11 A 202 240 1.189 7 83
    12 A 139 134 0.967 7 84
    13 A 78 117 1.503 7 85
    14 B 3255 2990 0.919 7 86
    15 B 3233 2983 0.923 7 87
    16 B 3143 2915 0.927 7 88
    17 B 1584 1430 0.903 7 89
    18 B 1568 1415 0.902 7 90
    19 B 1439 1303 0.905 7 91
    20 B 1032 955 0.925 7 92
    21 B 1021 949 0.930 7 93
    22 B 656 691 1.053 7 94
    23 B 236 274 1.162 7 95
    24 B 151 134 0.890 7 96
CH3COOCH3 methyl acetate 1 A' 3254 3035 0.933 8 97
    2 A' 3253 3031 0.932 8 98
    3 A' 3154 2966 0.940 8 99
    4 A' 3149 2964 0.941 8 100
    5 A' 1857 1771 0.954 8 101
    6 A' 1625 1460 0.899 8 102
    7 A' 1589 1440 0.906 8 103
    8 A' 1559 1430 0.917 8 104
    9 A' 1505 1375 0.914 8 105
    10 A' 1319 1248 0.946 8 106
    11 A' 1245 1159 0.931 8 107
    12 A' 1130 1060 0.938 8 108
    13 A' 1019 980 0.962 8 109
    14 A' 853 844 0.989 8 110
    15 A' 657 639 0.973 8 111
    16 A' 419 429 1.024 8 112
    17 A' 277 303 1.095 8 113
    18 A" 3216 3005 0.934 8 114
    19 A" 3214 2994 0.932 8 115
    20 A" 1609 1460 0.907 8 116
    21 A" 1596 1430 0.896 8 117
    22 A" 1222 1187 0.971 8 118
    23 A" 1152 1036 0.899 8 119
    24 A" 619 607 0.980 8 120
    25 A" 174 187 1.076 8 121
    26 A" 119 136 1.144 8 122
    27 A" 108 110 1.021 8 123
C5H8 1,4-Pentadiene 1 A 3293 3080 0.935 9 124
    2 A 3227 3012 0.933 9 125
    3 A 3211 3012 0.938 9 126
    4 A 3106 2900 0.934 9 127
    5 A 1781 1644 0.923 9 128
    6 A 1586 1433 0.904 9 129
    7 A 1559 1413 0.906 9 130
    8 A 1404 1295 0.922 9 131
    9 A 1342 1263 0.941 9 132
    10 A 1151 1120 0.973 9 133
    11 A 1081 995 0.921 9 134
    12 A 1022 918 0.899 9 135
    13 A 950 876 0.922 9 136
    14 A 704 562 0.799 9 137
    15 A 392 421 1.073 9 138
    16 A 319 137 0.430 9 139
    17 A 86 102 1.189 9 140

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