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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at ROHF/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.901 ± 0.080 60 159 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
BeH beryllium monohydride 1 Σ 2129 1987 0.933 1 1
CH Methylidyne 1 Σ 3035 2733 0.901 2 2
SiH Silylidyne 1 Σ 2121 1971 0.929 3 3
NH Imidogen 1 Σ 3544 3126 0.882 4 4
BN boron nitride 1 Σ 1778 1490 0.838 5 5
CN Cyano radical 1 Σ 2451 2042 0.833 6 6
AlN Aluminum nitride 1 Σ 719 747 1.039 7 7
SiN Silicon nitride 1 Σ 1309 1138 0.870 8 8
PH phosphorus monohydride 1 Σ 2485 2276 0.916 9 9
CP Carbon monophosphide 1 Σ 1448 1226 0.846 10 10
OH Hydroxyl radical 1 Σ 4053 3570 0.881 11 11
BO boron monoxide 1 Σ 2097 1862 0.888 12 12
NO Nitric oxide 1 Σ 2253 1876 0.833 13 13
O2 Oxygen diatomic 1 Σg 2004 1556 0.777 14 14
AlO Aluminum monoxide 1 Σ 783 965 1.232 15 15
PO Phosphorus monoxide 1 Σ 1434 1220 0.851 16 16
DS Mercapto-d 1 Σ 2035     17 17
HS Mercapto radical 1 Σ 2834 2599 0.917 18 18
BS boron sulfide 1 Σ 1261 1167 0.926 19 19
NS Mononitrogen monosulfide 1 Σ 1343 1204 0.896 20 20
SO Sulfur monoxide 1 Σ 1372 1138 0.829 21 21
    1 Σ 1353 1054 0.779 21 22
AlS Aluminum sulfide 1 Σ 681 610 0.896 22 23
PS phosphorus sulfide 1 Σ 823     23 24
S2 Sulfur diatomic 1 Σg 818 720 0.880 24 25
HSe Selenium monohydride 1 Σ 2560     25 26
SeO Selenium monoxide 1 Σ 1121 906 0.808 26 27
CF Fluoromethylidyne 1 Σ 1417 1286 0.908 27 28
NF nitrogen fluoride 1 Σ 1259 1123 0.892 28 29
FO Oxygen monofluoride 1 Σ 1246 1033 0.829 29 30
SiF silicon monofluoride 1 Σ 897 848 0.946 30 31
PF phosphorus monofluoride 1 Σ 903 838 0.928 31 32
CCl carbon monochloride 1 Σ 867 866 0.998 32 33
ClO Monochlorine monoxide 1 Σ 870 843 0.968 33 34
SiCl Clorosilylidyne 1 Σ 528 531 1.007 34 35
BH2 boron dihydride 2 A1 1125 954 0.847 35 36
AlH2 aluminum dihydride 1 A1 1943 1770 0.911 36 37
    2 A1 820 760 0.926 36 38
    3 B2 1953 1807 0.925 36 39
CH2 Methylene 1 A1 3259 2806 0.861 37 40
    2 A1 1300 963 0.741 37 41
    3 B2 3468 3190 0.920 37 42
C2H Ethynyl radical 1 Σ 3621 3299 0.911 38 43
    2 Σ 2281 1841 0.807 38 44
    3 Π 751 372 0.495 38 45
PH2 Phosphino radical 1 A1 2507 2310 0.921 39 46
    2 A1 1222 1102 0.902 39 47
HCO Formyl radical 1 A' 2946 2434 0.826 40 48
    2 A' 2130 1868 0.877 40 49
    3 A' 1249 1081 0.865 40 50
HO2 Hydroperoxy radical 1 A' 4070 3436 0.844 41 51
    2 A' 1607 1392 0.866 41 52
    3 A' 1251 1098 0.877 41 53
BO2 Boron dioxide 3 Πu 536 448 0.836 42 54
NO2 Nitrogen dioxide 1 A1 1622 1318 0.813 43 55
    2 A1 855 750 0.877 43 56
    3 B2 1925 1618 0.841 43 57
NF2 Difluoroamino radical 1 A1 1271 1075 0.846 44 58
    2 A1 670 573 0.855 44 59
    3 B2 1179 942 0.799 44 60
OClO Chlorine dioxide 1 A1 1138 946 0.831 45 61
    2 A1 543 448 0.824 45 62
    3 B2 1323 1110 0.839 45 63
ClOO chloroperoxy radical 1 A' 1198 1443 1.205 46 64
    2 A' 810 414 0.511 46 65
    3 A' 486 201 0.414 46 66
ClS2 Sulfur chloride 1 A' 595 662 1.112 47 67
    2 A' 531 450 0.847 47 68
    3 A' 239 196 0.819 47 69
CH3 Methyl radical 1 A1' 3246 3004 0.926 48 70
    2 A2" 174 606 3.485 48 71
    3 E' 3423 3161 0.923 48 72
    4 E' 1522 1396 0.917 48 73
C4 Carbon tetramer 3 Σu 1292 1549 1.199 49 74
    4 Πg 467 323 0.691 49 75
    5 Πu 212 160 0.756 49 76
SiH3 Silyl radical 1 A1 2297 2136 0.930 50 77
    2 A1 903 728 0.806 50 78
    3 E 2313 2185 0.945 50 79
    4 E 1010 922 0.913 50 80
CF3 Trifluoromethyl radical 1 A1 1221 1089 0.892 51 81
    2 A1 772 701 0.909 51 82
    3 E 1424 1260 0.885 51 83
    4 E 562 509 0.906 51 84
C2H3 vinyl 1 A' 3376 3141 0.930 52 85
    2 A' 3333 2953 0.886 52 86
    3 A' 3249 2912 0.896 52 87
    5 A' 1508 1360 0.902 52 88
    7 A' 826 674 0.816 52 89
    8 A" 1057 895 0.847 52 90
    9 A" 966 857 0.887 52 91
CH2OH Hydroxymethyl radical 1 A 4176 3650 0.874 53 92
    4 A 1607 1459 0.908 53 93
    5 A 1469 1334 0.908 53 94
    6 A 1274 1176 0.923 53 95
    7 A 1150 1048 0.912 53 96
    8 A 884 482 0.545 53 97
    9 A 400 234 0.585 53 98
C3H3 Propargyl radical 1 A1 3620 3322 0.918 54 99
    6 B1 764 687 0.899 54 100
    7 B1 507 490 0.966 54 101
C2H5 Ethyl radical 1 A' 3271 3033 0.927 55 102
    2 A' 3183 2842 0.893 55 103
    5 A' 1588 1440 0.907 55 104
    6 A' 1527 1366 0.895 55 105
    7 A' 1106 1138 1.029 55 106
    9 A' 529 528 0.999 55 107
    10 A" 3367 3112 0.924 55 108
    11 A" 3214 2987 0.929 55 109
    12 A" 1604 1440 0.898 55 110
    13 A" 1302 1175 0.903 55 111
CH3CHCH3 Isopropyl radical 1 A' 3283 3052 0.930 56 112
    2 A' 3212 3052 0.950 56 113
    3 A' 3176 2920 0.919 56 114
    4 A' 3115 2850 0.915 56 115
    5 A' 1608 1468 0.913 56 116
    6 A' 1605 1440 0.897 56 117
    8 A' 1277 1165 0.912 56 118
    10 A' 923 879 0.952 56 119
    12 A' 381 364 0.956 56 120
    14 A" 3213 2920 0.909 56 121
    15 A" 3172 2920 0.920 56 122
    16 A" 3111 2830 0.910 56 123
    19 A" 1538 1388 0.902 56 124
    20 A" 1474 1378 0.935 56 125
C6H5 phenyl 1 A1 3349 3086 0.922 57 126
    2 A1 3336 3072 0.921 57 127
    3 A1 3311 3037 0.917 57 128
    4 A1 1734 1497 0.864 57 129
    5 A1 1610 1439 0.894 57 130
    6 A1 1264 1151 0.911 57 131
    7 A1 1118 1028 0.919 57 132
    8 A1 1079 998 0.925 57 133
    9 A1 1070 973 0.910 57 134
    10 A1 661 605 0.916 57 135
    11 A2 1093 945 0.864 57 136
    12 A2 933 816 0.874 57 137
    13 A2 449     57 138
    14 B1 1116 990 0.887 57 139
    15 B1 1000 873 0.873 57 140
    16 B1 801 703 0.877 57 141
    17 B1 745 655 0.879 57 142
    18 B1 470 415 0.883 57 143
    19 B2 3344 3070 0.918 57 144
    20 B2 3321 3060 0.921 57 145
    21 B2 1767 1593 0.902 57 146
    22 B2 1581 1432 0.906 57 147
    23 B2 1418 1310 0.924 57 148
    24 B2 1325 1281 0.967 57 149
    25 B2 1199 1159 0.967 57 150
    26 B2 1132 1060 0.936 57 151
    27 B2 650 588 0.904 57 152

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