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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 902 815 0.903 1 1
NaO sodium monoxide 1 Σ 503 492 0.979 2 2
CS carbon monosulfide 1 Σ 1207 1285 1.065 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' 1021 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" 1066 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 0.927 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' 3132 2904 0.927 6 50
    3 A' 3109 2895 0.931 6 51
    4 A' 3027 2809 0.928 6 52
    5 A' 1795 1743 0.971 6 53
    6 A' 1612 1460 0.905 6 54
    7 A' 1574 1416 0.899 6 55
    8 A' 1525 1390 0.911 6 56
    9 A' 1497 1376 0.919 6 57
    10 A' 1424 1335 0.938 6 58
    11 A' 1155 1093 0.946 6 59
    12 A' 1044 993 0.951 6 60
    13 A' 865 848 0.981 6 61
    14 A' 704 668 0.949 6 62
    15 A' 281 271 0.964 6 63
    16 A" 3202 2992 0.934 6 64
    17 A" 3137 2942 0.938 6 65
    18 A" 1614 1451 0.899 6 66
    19 A" 1367 1250 0.915 6 67
    20 A" 1222 1118 0.915 6 68
    21 A" 968 892 0.922 6 69
    22 A" 739 660 0.894 6 70
    23 A" 240 220 0.915 6 71
    24 A" 137 135 0.988 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
    18 A 3293 3080 0.935 9 141
    19 A 3226 3012 0.934 9 142
    20 A 3212 3012 0.938 9 143
    21 A 3147 2982 0.947 9 144
    22 A 1765 1640 0.929 9 145
    23 A 1555 1413 0.909 9 146
    24 A 1407 1314 0.934 9 147
    25 A 1394 1280 0.918 9 148
    26 A 1229 1060 0.863 9 149
    27 A 1082 995 0.920 9 150
    28 A 1020 995 0.975 9 151
    29 A 986 920 0.933 9 152
    30 A 947 760 0.803 9 153
    31 A 637 721 1.132 9 154
    32 A 474 421 0.887 9 155
    33 A 90 331 3.667 9 156

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