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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 0.900 2 2
SiH Silylidyne 1 Σ 2119 1971 0.930 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
AlS Aluminum sulfide 1 Σ 681 610 0.896 22 22
PS phosphorus sulfide 1 Σ 823     23 23
S2 Sulfur diatomic 1 Σg 818 720 0.880 24 24
HSe Selenium monohydride 1 Σ 2560     25 25
SeO Selenium monoxide 1 Σ 1121 906 0.808 26 26
CF Fluoromethylidyne 1 Σ 1417 1286 0.908 27 27
NF nitrogen fluoride 1 Σ 1259 1123 0.892 28 28
FO Oxygen monofluoride 1 Σ 1246 1033 0.829 29 29
SiF silicon monofluoride 1 Σ 897 848 0.946 30 30
PF phosphorus monofluoride 1 Σ 903 838 0.928 31 31
CCl carbon monochloride 1 Σ 867 866 0.998 32 32
ClO Monochlorine monoxide 1 Σ 870 843 0.968 33 33
SiCl Clorosilylidyne 1 Σ 528 531 1.007 34 34
BH2 boron dihydride 2 A1 1125 954 0.847 35 35
AlH2 aluminum dihydride 1 A1 1943 1770 0.911 36 36
    2 A1 820 760 0.926 36 37
    3 B2 1953 1807 0.925 36 38
CH2 Methylene 1 A1 3259 2806 0.861 37 39
    2 A1 1300 963 0.741 37 40
    3 B2 3468 3190 0.920 37 41
C2H Ethynyl radical 1 Σ 3621 3299 0.911 38 42
    2 Σ 2281 1841 0.807 38 43
    3 Π 751 372 0.495 38 44
PH2 Phosphino radical 1 A1 2507 2310 0.921 39 45
    2 A1 1222 1102 0.902 39 46
HCO Formyl radical 1 A' 2944 2434 0.827 40 47
    2 A' 2131 1868 0.877 40 48
    3 A' 1250 1081 0.865 40 49
HO2 Hydroperoxy radical 1 A' 4070 3436 0.844 41 50
    2 A' 1607 1392 0.866 41 51
    3 A' 1251 1098 0.877 41 52
BO2 Boron dioxide 3 Πu 536 448 0.836 42 53
NO2 Nitrogen dioxide 1 A1 1622 1318 0.813 43 54
    2 A1 855 750 0.877 43 55
    3 B2 1925 1618 0.841 43 56
NF2 Difluoroamino radical 1 A1 1271 1075 0.846 44 57
    2 A1 670 573 0.855 44 58
    3 B2 1179 942 0.799 44 59
OClO Chlorine dioxide 1 A1 1138 946 0.831 45 60
    2 A1 543 448 0.824 45 61
    3 B2 1323 1110 0.839 45 62
ClOO chloroperoxy radical 1 A' 1198 1443 1.205 46 63
    2 A' 810 414 0.511 46 64
    3 A' 486 201 0.414 46 65
ClS2 Sulfur chloride 1 A' 595 662 1.112 47 66
    2 A' 531 450 0.847 47 67
    3 A' 239 196 0.819 47 68
CH3 Methyl radical 1 A1' 3246 3004 0.926 48 69
    2 A2" 174 606 3.485 48 70
    3 E' 3423 3161 0.923 48 71
    4 E' 1522 1396 0.917 48 72
C4 Carbon tetramer 3 Σu 1292 1549 1.199 49 73
    4 Πg 467 323 0.691 49 74
    5 Πu 212 160 0.756 49 75
SiH3 Silyl radical 1 A1 2297 2136 0.930 50 76
    2 A1 903 728 0.806 50 77
    3 E 2313 2185 0.945 50 78
    4 E 1010 922 0.913 50 79
CF3 Trifluoromethyl radical 1 A1 1221 1089 0.892 51 80
    2 A1 772 701 0.909 51 81
    3 E 1424 1260 0.885 51 82
    4 E 562 509 0.906 51 83
C2H3 vinyl 1 A' 3376 3141 0.930 52 84
    2 A' 3333 2953 0.886 52 85
    3 A' 3249 2912 0.896 52 86
    5 A' 1508 1360 0.902 52 87
    7 A' 826 674 0.816 52 88
    8 A" 1057 895 0.847 52 89
    9 A" 966 857 0.887 52 90
CH2OH Hydroxymethyl radical 1 A 4176 3650 0.874 53 91
    4 A 1607 1459 0.908 53 92
    5 A 1469 1334 0.908 53 93
    6 A 1274 1176 0.923 53 94
    7 A 1150 1048 0.912 53 95
    8 A 884 482 0.545 53 96
    9 A 400 234 0.585 53 97
C3H3 Propargyl radical 1 A1 3620 3322 0.918 54 98
    6 B1 764 687 0.899 54 99
    7 B1 507 490 0.966 54 100
C2H5 Ethyl radical 1 A' 3271 3033 0.927 55 101
    2 A' 3183 2842 0.893 55 102
    5 A' 1588 1440 0.907 55 103
    6 A' 1527 1366 0.895 55 104
    7 A' 1106 1138 1.029 55 105
    9 A' 529 528 0.999 55 106
    10 A" 3367 3112 0.924 55 107
    11 A" 3214 2987 0.929 55 108
    12 A" 1604 1440 0.898 55 109
    13 A" 1302 1175 0.903 55 110
CH3CHCH3 Isopropyl radical 1 A' 3283 3052 0.930 56 111
    2 A' 3212 3052 0.950 56 112
    3 A' 3176 2920 0.919 56 113
    4 A' 3115 2850 0.915 56 114
    5 A' 1608 1468 0.913 56 115
    6 A' 1605 1440 0.897 56 116
    8 A' 1277 1165 0.912 56 117
    10 A' 923 879 0.952 56 118
    12 A' 381 364 0.956 56 119
    14 A" 3213 2920 0.909 56 120
    15 A" 3172 2920 0.920 56 121
    16 A" 3111 2830 0.910 56 122
    19 A" 1538 1388 0.902 56 123
    20 A" 1474 1378 0.935 56 124
C6H5 phenyl 1 A1 3349 3086 0.922 57 125
    2 A1 3336 3072 0.921 57 126
    3 A1 3311 3037 0.917 57 127
    4 A1 1734 1497 0.864 57 128
    5 A1 1610 1439 0.894 57 129
    6 A1 1264 1151 0.911 57 130
    7 A1 1118 1028 0.919 57 131
    8 A1 1079 998 0.925 57 132
    9 A1 1070 973 0.910 57 133
    10 A1 661 605 0.916 57 134
    11 A2 1093 945 0.864 57 135
    12 A2 933 816 0.874 57 136
    13 A2 449     57 137
    14 B1 1116 990 0.887 57 138
    15 B1 1000 873 0.873 57 139
    16 B1 801 703 0.877 57 140
    17 B1 745 655 0.879 57 141
    18 B1 470 415 0.883 57 142
    19 B2 3344 3070 0.918 57 143
    20 B2 3321 3060 0.921 57 144
    21 B2 1767 1593 0.902 57 145
    22 B2 1581 1432 0.906 57 146
    23 B2 1418 1310 0.924 57 147
    24 B2 1325 1281 0.967 57 148
    25 B2 1199 1159 0.967 57 149
    26 B2 1132 1060 0.936 57 150
    27 B2 650 588 0.904 57 151

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