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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CID/6-31G
Scale factor How many Source
Molecules Vibrations
0.935 ± 0.030 11 171 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiO lithium oxide 1 Σ 825 799 0.968 1 1
NaO sodium monoxide 1 Σ 488     2 2
CS carbon monosulfide 1 Σ 1221 1272 1.042 3 3
SiH2Cl2 dichlorosilane 1 A1 2233 2224 0.996 4 4
    2 A1 916 954 1.041 4 5
    3 A1 456 527 1.156 4 6
    4 A1 162 188 1.161 4 7
    5 A2 677 710 1.049 4 8
    6 B1 2265 2237 0.988 4 9
    7 B1 556 602 1.084 4 10
    8 B2 846 876 1.035 4 11
    9 B2 516 590 1.143 4 12
SF6 Sulfur Hexafluoride 1 A1g 678 774 1.141 5 13
    2 Eg 649 642 0.988 5 14
    3 T1u 969 948 0.978 5 15
    4 T1u 449 616 1.370 5 16
    5 T2g 376 525 1.396 5 17
    6 T2u 252 347 1.379 5 18
CH2CHCH3 Propene 1 A' 3276 3090 0.943 6 19
    2 A' 3197 3013 0.942 6 20
    3 A' 3182 2991 0.940 6 21
    4 A' 3148 2954 0.938 6 22
    5 A' 3070 2871 0.935 6 23
    6 A' 1768 1650 0.933 6 24
    7 A' 1583 1470 0.929 6 25
    8 A' 1531 1420 0.927 6 26
    9 A' 1506 1378 0.915 6 27
    10 A' 1393 1297 0.931 6 28
    11 A' 1251 1171 0.936 6 29
    12 A' 1006 963 0.957 6 30
    13 A' 955 920 0.964 6 31
    14 A' 444 428 0.965 6 32
    15 A" 3129 2954 0.944 6 33
    16 A" 1565 1443 0.922 6 34
    17 A" 1142 1045 0.915 6 35
    18 A" 1054 991 0.940 6 36
    19 A" 980 912 0.930 6 37
    20 A" 608 578 0.951 6 38
    21 A" 191 174 0.910 6 39
CH3CH2NH2 Ethylamine 1 A' 3598 3345 0.930 7 40
    2 A' 3150 2985 0.948 7 41
    3 A' 3095 2840 0.918 7 42
    4 A' 3073 2860 0.931 7 43
    5 A' 1777 1622 0.913 7 44
    6 A' 1587 1487 0.937 7 45
    7 A' 1573 1465 0.931 7 46
    8 A' 1496 1378 0.921 7 47
    9 A' 1456 1397 0.960 7 48
    10 A' 1196 1016 0.849 7 49
    11 A' 1102 1086 0.985 7 50
    12 A' 922 892 0.967 7 51
    13 A' 741 773 1.043 7 52
    14 A' 415 403 0.970 7 53
    15 A" 3708 3412 0.920 7 54
    16 A" 3155 2924 0.927 7 55
    17 A" 3126 2906 0.930 7 56
    18 A" 1579 1455 0.922 7 57
    19 A" 1435 1238 0.863 7 58
    20 A" 1339 1293 0.966 7 59
    21 A" 1043 1117 1.071 7 60
    22 A" 806 816 1.012 7 61
    23 A" 295 259 0.879 7 62
    24 A" 262 218 0.832 7 63
CH3CH2CHO Propanal 1 A' 3187 2981 0.935 8 64
    2 A' 3114 2904 0.933 8 65
    3 A' 3085 2895 0.939 8 66
    4 A' 3057 2809 0.919 8 67
    5 A' 1792 1743 0.972 8 68
    6 A' 1589 1460 0.919 8 69
    7 A' 1563 1416 0.906 8 70
    8 A' 1520 1390 0.915 8 71
    9 A' 1490 1376 0.923 8 72
    10 A' 1443 1335 0.925 8 73
    11 A' 1165 1093 0.938 8 74
    12 A' 1071 993 0.927 8 75
    13 A' 894 848 0.949 8 76
    14 A' 697 668 0.958 8 77
    15 A' 275 271 0.984 8 78
    16 A" 3195 2992 0.937 8 79
    17 A" 3110 2942 0.946 8 80
    18 A" 1586 1451 0.915 8 81
    19 A" 1348 1250 0.927 8 82
    20 A" 1220 1118 0.916 8 83
    21 A" 953 892 0.936 8 84
    22 A" 738 660 0.894 8 85
    23 A" 230 220 0.957 8 86
    24 A" 133 135 1.014 8 87
CH3SSCH3 Disulfide, dimethyl 1 A 3246 2990 0.921 9 88
    2 A 3229 2983 0.924 9 89
    3 A 3133 2913 0.930 9 90
    4 A 1558 1426 0.915 9 91
    5 A 1545 1419 0.918 9 92
    6 A 1450 1311 0.904 9 93
    7 A 1037 955 0.921 9 94
    8 A 1034 949 0.917 9 95
    9 A 683 694 1.016 9 96
    10 A 438 509 1.163 9 97
    11 A 207 240 1.161 9 98
    12 A 138 134 0.970 9 99
    13 A 77 117 1.517 9 100
    14 B 3246 2990 0.921 9 101
    15 B 3228 2983 0.924 9 102
    16 B 3129 2915 0.932 9 103
    17 B 1561 1430 0.916 9 104
    18 B 1540 1415 0.919 9 105
    19 B 1444 1303 0.902 9 106
    20 B 1037 955 0.921 9 107
    21 B 1032 949 0.919 9 108
    22 B 679 691 1.018 9 109
    23 B 236 274 1.160 9 110
    24 B 149 134 0.899 9 111
CH3COOCH3 methyl acetate 1 A' 3270 3035 0.928 10 112
    2 A' 3248 3031 0.933 10 113
    3 A' 3147 2966 0.942 10 114
    4 A' 3138 2964 0.945 10 115
    5 A' 1811 1771 0.978 10 116
    6 A' 1594 1460 0.916 10 117
    7 A' 1573 1440 0.916 10 118
    8 A' 1550 1430 0.922 10 119
    9 A' 1511 1375 0.910 10 120
    10 A' 1350 1248 0.924 10 121
    11 A' 1253 1159 0.925 10 122
    12 A' 1129 1060 0.939 10 123
    13 A' 1029 980 0.953 10 124
    14 A' 862 844 0.980 10 125
    15 A' 663 639 0.964 10 126
    16 A' 432 429 0.994 10 127
    17 A' 278 303 1.091 10 128
    18 A" 3232 3005 0.930 10 129
    19 A" 3211 2994 0.932 10 130
    20 A" 1581 1460 0.923 10 131
    21 A" 1570 1430 0.911 10 132
    22 A" 1217 1187 0.975 10 133
    23 A" 1145 1036 0.905 10 134
    24 A" 612 607 0.992 10 135
    25 A" 177 187 1.055 10 136
    26 A" 126 136 1.077 10 137
    27 A" 93 110 1.181 10 138
C5H8 1,4-Pentadiene 1 A 3300 3080 0.933 11 139
    2 A 3224 3012 0.934 11 140
    3 A 3206 3012 0.939 11 141
    4 A 3078 2900 0.942 11 142
    5 A 1786 1644 0.921 11 143
    6 A 1574 1433 0.910 11 144
    7 A 1541 1413 0.917 11 145
    8 A 1396 1295 0.927 11 146
    9 A 1329 1263 0.951 11 147
    10 A 1147 1120 0.976 11 148
    11 A 1070 995 0.930 11 149
    12 A 1008 918 0.910 11 150
    13 A 955 876 0.918 11 151
    14 A 703 562 0.800 11 152
    15 A 392 421 1.075 11 153
    16 A 308 137 0.444 11 154
    17 A 88 102 1.164 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 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