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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP3/STO-3G
Scale factor How many Source
Molecules Vibrations
0.894 ± 0.059 22 104 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 5110 4401 0.861 1 1
LiH Lithium Hydride 1 Σ 1733 1405 0.811 2 2
N2 Nitrogen diatomic 1 Σg 2373 2359 0.994 3 3
OH Hydroxyl radical 1 Σ 3671 3738 1.018 4 4
CO Carbon monoxide 1 Σ 2307 2170 0.941 5 5
HF Hydrogen fluoride 1 Σ 3954 4138 1.047 6 6
F2 Fluorine diatomic 1 Σg 1303 917 0.704 7 7
HCl Hydrogen chloride 1 Σ 3126 2991 0.957 8 8
Cl2 Chlorine diatomic 1 Σg 594 560 0.942 9 9
H2O Water 1 A1 3671 3657 0.996 10 10
    2 A1 2056 1595 0.776 10 11
    3 B2 3917 3756 0.959 10 12
CO2 Carbon dioxide 1 Σg 1369 1333 0.974 11 13
    2 Σu 2525 2349 0.930 11 14
    3 Πu 463 667 1.440 11 15
SO2 Sulfur dioxide 1 A1 1069 1151 1.077 12 16
    2 A1 438 518 1.183 12 17
    3 B2 1755 1362 0.776 12 18
C2H2 Acetylene 1 Σg 3778 3374 0.893 13 19
    2 Σg 2255 1974 0.875 13 20
    3 Σu 3648 3289 0.902 13 21
    4 Πg 768 612 0.796 13 22
    5 Πu 857 730 0.852 13 23
NH3 Ammonia 1 A1 3454 3337 0.966 14 24
    2 A1 1480 950 0.642 14 25
    3 E 3713 3444 0.927 14 26
    4 E 1965 1627 0.828 14 27
H2CO Formaldehyde 1 A1 3258 2782 0.854 15 28
    2 A1 1786 1746 0.978 15 29
    3 A1 1610 1500 0.932 15 30
    4 B1 1090 1167 1.071 15 31
    5 B2 3390 2843 0.839 15 32
    6 B2 1285 1249 0.972 15 33
BF3 Borane, trifluoro- 1 A1' 940 888 0.944 16 34
    2 A2" 661 691 1.045 16 35
    3 E' 1615 1449 0.897 16 36
    4 E' 497 480 0.966 16 37
AlF3 Aluminum trifluoride 1 A1' 731 690 0.944 17 38
    2 A2" 269 297 1.106 17 39
    3 E' 1082 935 0.864 17 40
    4 E' 246 263 1.068 17 41
CH4 Methane 1 A1 3293 2917 0.886 18 42
    2 E 1779 1534 0.862 18 43
    3 T2 3534 3019 0.854 18 44
    4 T2 1555 1306 0.840 18 45
C2H4 Ethylene 1 Ag 3432 3026 0.882 19 46
    2 Ag 1810 1623 0.897 19 47
    3 Ag 1469 1342 0.914 19 48
    4 Au 1156 1023 0.885 19 49
    5 B1u 3409 2989 0.877 19 50
    6 B1u 1620 1444 0.891 19 51
    7 B2g 984 940 0.955 19 52
    8 B2u 3570 3105 0.870 19 53
    9 B2u 874 826 0.945 19 54
    10 B3g 3558 3086 0.867 19 55
    11 B3g 1348 1217 0.903 19 56
    12 B3u 1017 949 0.934 19 57
C2H6 Ethane 1 A1g 3325 2954 0.888 20 58
    2 A1g 1624 1388 0.855 20 59
    3 A1g 1111 995 0.896 20 60
    4 A1u 298 289 0.970 20 61
    5 A2u 3327 2896 0.871 20 62
    6 A2u 1588 1379 0.868 20 63
    7 Eg 3486 2969 0.852 20 64
    8 Eg 1705 1468 0.861 20 65
    9 Eg 1354 1190 0.879 20 66
    10 Eu 3497 2985 0.853 20 67
    11 Eu 1721 1469 0.853 20 68
    12 Eu 909 822 0.905 20 69
C3H6 Cyclopropane 1 A1' 3419 3038 0.888 21 70
    2 A1' 1676 1479 0.883 21 71
    3 A1' 1313 1188 0.905 21 72
    4 A1" 1278 1126 0.881 21 73
    5 A2' 1232 1070 0.869 21 74
    6 A2" 3559 3103 0.872 21 75
    7 A2" 888 854 0.962 21 76
    8 E' 3406 3025 0.888 21 77
    9 E' 1622 1438 0.886 21 78
    10 E' 1258 1029 0.818 21 79
    11 E' 1013 866 0.855 21 80
    12 E" 3553 3082 0.867 21 81
    13 E" 1322 1188 0.898 21 82
    14 E" 815 739 0.907 21 83
CH2CHCH3 Propene 1 A' 3561 3090 0.868 22 84
    2 A' 3491 3013 0.863 22 85
    3 A' 3460 2991 0.865 22 86
    4 A' 3415 2954 0.865 22 87
    5 A' 3315 2871 0.866 22 88
    6 A' 1836 1650 0.899 22 89
    7 A' 1702 1470 0.863 22 90
    8 A' 1613 1420 0.881 22 91
    9 A' 1577 1378 0.874 22 92
    10 A' 1420 1297 0.913 22 93
    11 A' 1290 1171 0.908 22 94
    12 A' 1028 963 0.937 22 95
    13 A' 997 920 0.922 22 96
    14 A' 433 428 0.988 22 97
    15 A" 3468 2954 0.852 22 98
    16 A" 1697 1443 0.851 22 99
    17 A" 1171 1045 0.893 22 100
    18 A" 1110 991 0.893 22 101
    19 A" 983 912 0.928 22 102
    20 A" 606 578 0.954 22 103
    21 A" 169 174 1.032 22 104

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 35 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 25 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 15 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 5 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