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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
0.931 ± 0.025 11 171 cccbdb
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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 547     2 2
CS carbon monosulfide 1 Σ 1356 1272 0.938 3 3
SiH2Cl2 dichlorosilane 1 A1 2409 2224 0.923 4 4
    2 A1 1010 954 0.944 4 5
    3 A1 559 527 0.942 4 6
    4 A1 200 188 0.939 4 7
    5 A2 772 710 0.920 4 8
    6 B1 2421 2237 0.924 4 9
    7 B1 631 602 0.954 4 10
    8 B2 948 876 0.924 4 11
    9 B2 630 590 0.937 4 12
SF6 Sulfur Hexafluoride 1 A1g 868 774 0.891 5 13
    2 Eg 778 642 0.825 5 14
    3 T1u 1155 948 0.821 5 15
    4 T1u 638 616 0.965 5 16
    5 T2g 542 525 0.969 5 17
    6 T2u 368 347 0.943 5 18
CH2CHCH3 Propene 1 A' 3269 3090 0.945 6 19
    2 A' 3201 3013 0.941 6 20
    3 A' 3187 2991 0.938 6 21
    4 A' 3159 2954 0.935 6 22
    5 A' 3090 2871 0.929 6 23
    6 A' 1761 1650 0.937 6 24
    7 A' 1606 1470 0.915 6 25
    8 A' 1545 1420 0.919 6 26
    9 A' 1509 1378 0.913 6 27
    10 A' 1403 1297 0.924 6 28
    11 A' 1250 1171 0.937 6 29
    12 A' 1020 963 0.944 6 30
    13 A' 920 920 1.000 6 31
    14 A' 450 428 0.952 6 32
    15 A" 3142 2954 0.940 6 33
    16 A" 1593 1443 0.906 6 34
    17 A" 1148 1045 0.910 6 35
    18 A" 1065 991 0.930 6 36
    19 A" 996 912 0.915 6 37
    20 A" 608 578 0.951 6 38
    21 A" 188 174 0.928 6 39
CH3CH2NH2 Ethylamine 1 A' 3476 3345 0.962 7 40
    2 A' 3162 2985 0.944 7 41
    3 A' 3116 2840 0.912 7 42
    4 A' 3092 2860 0.925 7 43
    5 A' 1784 1622 0.909 7 44
    6 A' 1610 1487 0.924 7 45
    7 A' 1595 1465 0.919 7 46
    8 A' 1500 1378 0.918 7 47
    9 A' 1445 1397 0.967 7 48
    10 A' 1196 1016 0.850 7 49
    11 A' 1053 1086 1.032 7 50
    12 A' 917 892 0.973 7 51
    13 A' 810 773 0.954 7 52
    14 A' 404 403 0.997 7 53
    15 A" 3568 3412 0.956 7 54
    16 A" 3168 2924 0.923 7 55
    17 A" 3141 2906 0.925 7 56
    18 A" 1607 1455 0.906 7 57
    19 A" 1447 1238 0.856 7 58
    20 A" 1345 1293 0.961 7 59
    21 A" 1055 1117 1.059 7 60
    22 A" 808 816 1.010 7 61
    23 A" 315 259 0.822 7 62
    24 A" 262 218 0.831 7 63
CH3CH2CHO Propanal 1 A' 3198 2981 0.932 8 64
    2 A' 3133 2904 0.927 8 65
    3 A' 3110 2895 0.931 8 66
    4 A' 3028 2809 0.928 8 67
    5 A' 1795 1743 0.971 8 68
    6 A' 1612 1460 0.906 8 69
    7 A' 1574 1416 0.899 8 70
    8 A' 1525 1390 0.912 8 71
    9 A' 1497 1376 0.919 8 72
    10 A' 1423 1335 0.938 8 73
    11 A' 1155 1093 0.946 8 74
    12 A' 1043 993 0.952 8 75
    13 A' 864 848 0.981 8 76
    14 A' 704 668 0.949 8 77
    15 A' 282 271 0.962 8 78
    16 A" 3203 2992 0.934 8 79
    17 A" 3138 2942 0.937 8 80
    18 A" 1614 1451 0.899 8 81
    19 A" 1366 1250 0.915 8 82
    20 A" 1222 1118 0.915 8 83
    21 A" 967 892 0.922 8 84
    22 A" 739 660 0.894 8 85
    23 A" 241 220 0.915 8 86
    24 A" 137 135 0.983 8 87
CH3SSCH3 Disulfide, dimethyl 1 A 3229 2990 0.926 9 88
    2 A 3211 2983 0.929 9 89
    3 A 3135 2913 0.929 9 90
    4 A 1597 1426 0.893 9 91
    5 A 1588 1419 0.894 9 92
    6 A 1484 1311 0.883 9 93
    7 A 1064 955 0.898 9 94
    8 A 1061 949 0.895 9 95
    9 A 723 694 0.959 9 96
    10 A 534 509 0.953 9 97
    11 A 249 240 0.964 9 98
    12 A 157 134 0.855 9 99
    13 A 107 117 1.097 9 100
    14 B 3228 2990 0.926 9 101
    15 B 3210 2983 0.929 9 102
    16 B 3132 2915 0.931 9 103
    17 B 1601 1430 0.893 9 104
    18 B 1582 1415 0.895 9 105
    19 B 1477 1303 0.882 9 106
    20 B 1069 955 0.894 9 107
    21 B 1055 949 0.899 9 108
    22 B 718 691 0.963 9 109
    23 B 285 274 0.961 9 110
    24 B 168 134 0.797 9 111
CH3COOCH3 methyl acetate 1 A' 3254 3035 0.933 10 112
    2 A' 3253 3031 0.932 10 113
    3 A' 3154 2966 0.940 10 114
    4 A' 3149 2964 0.941 10 115
    5 A' 1857 1771 0.954 10 116
    6 A' 1625 1460 0.899 10 117
    7 A' 1589 1440 0.906 10 118
    8 A' 1559 1430 0.917 10 119
    9 A' 1505 1375 0.914 10 120
    10 A' 1319 1248 0.946 10 121
    11 A' 1245 1159 0.931 10 122
    12 A' 1130 1060 0.938 10 123
    13 A' 1019 980 0.962 10 124
    14 A' 853 844 0.989 10 125
    15 A' 657 639 0.973 10 126
    16 A' 419 429 1.024 10 127
    17 A' 277 303 1.095 10 128
    18 A" 3216 3005 0.934 10 129
    19 A" 3214 2994 0.932 10 130
    20 A" 1609 1460 0.907 10 131
    21 A" 1596 1430 0.896 10 132
    22 A" 1222 1187 0.971 10 133
    23 A" 1152 1036 0.899 10 134
    24 A" 619 607 0.980 10 135
    25 A" 174 187 1.076 10 136
    26 A" 119 136 1.144 10 137
    27 A" 108 110 1.021 10 138
C5H8 1,4-Pentadiene 1 A 3293 3080 0.935 11 139
    2 A 3227 3012 0.933 11 140
    3 A 3211 3012 0.938 11 141
    4 A 3106 2900 0.934 11 142
    5 A 1781 1644 0.923 11 143
    6 A 1586 1433 0.904 11 144
    7 A 1559 1413 0.906 11 145
    8 A 1404 1295 0.922 11 146
    9 A 1342 1263 0.941 11 147
    10 A 1151 1120 0.973 11 148
    11 A 1081 995 0.921 11 149
    12 A 1022 918 0.899 11 150
    13 A 950 876 0.922 11 151
    14 A 704 562 0.799 11 152
    15 A 392 421 1.073 11 153
    16 A 319 137 0.430 11 154
    17 A 86 102 1.189 11 155

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 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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