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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 2061 0.968 1 1
CH Methylidyne 1 Σ 3035 2861 0.943 2 2
SiH Silylidyne 1 Σ 2119 2043 0.964 3 3
NH Imidogen 1 Σ 3544 3283 0.926 4 4
BN boron nitride 1 Σ 1778 1520 0.855 5 5
CN Cyano radical 1 Σ 2451 2069 0.844 6 6
AlN Aluminum nitride 1 Σ 719 747 1.039 7 7
SiN Silicon nitride 1 Σ 1309 1151 0.880 8 8
PH phosphorus monohydride 1 Σ 2482 2364 0.952 9 9
CP Carbon monophosphide 1 Σ 1448 1240 0.856 10 10
OH Hydroxyl radical 1 Σ 4053 3738 0.922 11 11
BO boron monoxide 1 Σ 2097 1885 0.899 12 12
NO Nitric oxide 1 Σ 2253 1904 0.845 13 13
O2 Oxygen diatomic 1 Σg 2004 1580 0.788 14 14
AlO Aluminum monoxide 1 Σ 783 979 1.250 15 15
PO Phosphorus monoxide 1 Σ 1434 1233 0.860 16 16
DS Mercapto-d 1 Σ 2035 1886 0.927 17 17
HS Mercapto radical 1 Σ 2834 2696 0.952 18 18
BS boron sulfide 1 Σ 1261 1180 0.936 19 19
NS Mononitrogen monosulfide 1 Σ 1343 1219 0.907 20 20
SO Sulfur monoxide 1 Σ 1372 1151 0.839 21 21
AlS Aluminum sulfide 1 Σ 681 617 0.906 22 22
PS phosphorus sulfide 1 Σ 823 739 0.898 23 23
S2 Sulfur diatomic 1 Σg 818 726 0.887 24 24
HSe Selenium monohydride 1 Σ 2560 2400 0.937 25 25
CF Fluoromethylidyne 1 Σ 1417 1308 0.923 26 26
NF nitrogen fluoride 1 Σ 1259 1141 0.906 27 27
FO Oxygen monofluoride 1 Σ 1246 1053 0.845 28 28
SiF silicon monofluoride 1 Σ 897 857 0.956 29 29
PF phosphorus monofluoride 1 Σ 903 847 0.938 30 30
CCl carbon monochloride 1 Σ 867 877 1.011 31 31
ClO Monochlorine monoxide 1 Σ 871 854 0.980 32 32
SiCl Clorosilylidyne 1 Σ 528 536 1.015 33 33
BH2 boron dihydride 2 A1 1125 954 0.847 34 34
AlH2 aluminum dihydride 1 A1 1943 1770 0.911 35 35
    2 A1 820 760 0.926 35 36
    3 B2 1953 1807 0.925 35 37
CH2 Methylene 1 A1 3259 2806 0.861 36 38
    2 A1 1300 963 0.741 36 39
    3 B2 3468 3190 0.920 36 40
C2H Ethynyl radical 1 Σ 3621 3299 0.911 37 41
    2 Σ 2281 1841 0.807 37 42
    3 Π 751 372 0.495 37 43
NH2 Amino radical 1 A1 3612 3219 0.891 38 44
    2 A1 1649 1497 0.908 38 45
    3 B2 3700 3301 0.892 38 46
PH2 Phosphino radical 1 A1 2507 2310 0.921 39 47
    2 A1 1222 1102 0.902 39 48
HCO Formyl radical 1 A' 2944 2434 0.827 40 49
    2 A' 2131 1868 0.877 40 50
    3 A' 1250 1081 0.865 40 51
HO2 Hydroperoxy radical 1 A' 4070 3436 0.844 41 52
    2 A' 1607 1392 0.866 41 53
    3 A' 1251 1098 0.877 41 54
BO2 Boron dioxide 1 Σg 1193 1278 1.071 42 55
    2 Σu 2694 1056 0.392 42 56
    3 Πu 536 448 0.836 42 57
NO2 Nitrogen dioxide 1 A1 1622 1318 0.813 43 58
    2 A1 855 750 0.877 43 59
    3 B2 1925 1618 0.841 43 60
NF2 Difluoroamino radical 1 A1 1271 1075 0.846 44 61
    2 A1 670 573 0.855 44 62
    3 B2 1179 942 0.799 44 63
OClO Chlorine dioxide 1 A1 1138 946 0.831 45 64
    2 A1 543 448 0.824 45 65
    3 B2 1323 1110 0.839 45 66
ClOO chloroperoxy radical 1 A' 1198 1443 1.205 46 67
    2 A' 810 414 0.511 46 68
    3 A' 486 201 0.414 46 69
ClS2 Sulfur chloride 1 A' 595 662 1.112 47 70
    2 A' 531 450 0.847 47 71
    3 A' 239 196 0.819 47 72
CH3 Methyl radical 1 A1' 3246 3004 0.926 48 73
    2 A2" 174 606 3.485 48 74
    3 E' 3423 3161 0.923 48 75
    4 E' 1522 1396 0.917 48 76
C4 Carbon tetramer 1 Σg 2321 2057 0.886 49 77
    3 Σu 1292 1549 1.199 49 78
    4 Πg 467 323 0.691 49 79
    5 Πu 212 160 0.756 49 80
SiH3 Silyl radical 1 A1 2297 2136 0.930 50 81
    2 A1 903 728 0.806 50 82
    3 E 2313 2185 0.945 50 83
    4 E 1010 922 0.913 50 84
CF3 Trifluoromethyl radical 1 A1 1221 1089 0.892 51 85
    2 A1 772 701 0.909 51 86
    3 E 1424 1260 0.885 51 87
    4 E 562 509 0.906 51 88
C2H3 vinyl 1 A' 3376 3141 0.930 52 89
    2 A' 3333 2953 0.886 52 90
    3 A' 3249 2912 0.896 52 91
    5 A' 1508 1360 0.902 52 92
    7 A' 826 674 0.816 52 93
    8 A" 1057 895 0.847 52 94
    9 A" 966 857 0.887 52 95
CH2OH Hydroxymethyl radical 1 A 4176 3650 0.874 53 96
    4 A 1607 1459 0.908 53 97
    5 A 1469 1334 0.908 53 98
    6 A 1274 1176 0.923 53 99
    7 A 1150 1048 0.912 53 100
    8 A 884 482 0.545 53 101
    9 A 400 234 0.585 53 102
C3H3 Propargyl radical 1 A1 3620 3322 0.918 54 103
    6 B1 764 687 0.899 54 104
    7 B1 507 490 0.966 54 105
C2H5 Ethyl radical 1 A' 3271 3033 0.927 55 106
    2 A' 3183 2842 0.893 55 107
    5 A' 1588 1440 0.907 55 108
    6 A' 1527 1366 0.895 55 109
    7 A' 1106 1138 1.029 55 110
    9 A' 529 528 0.999 55 111
    10 A" 3367 3112 0.924 55 112
    11 A" 3214 2987 0.929 55 113
    12 A" 1604 1440 0.898 55 114
    13 A" 1302 1175 0.903 55 115
C6H5 phenyl 1 A1 3349 3086 0.922 56 116
    2 A1 3336 3072 0.921 56 117
    3 A1 3311 3037 0.917 56 118
    4 A1 1734 1497 0.864 56 119
    5 A1 1610 1439 0.894 56 120
    6 A1 1264 1151 0.911 56 121
    7 A1 1118 1028 0.919 56 122
    8 A1 1079 998 0.925 56 123
    9 A1 1070 973 0.910 56 124
    10 A1 661 605 0.916 56 125
    11 A2 1093 945 0.864 56 126
    12 A2 933 816 0.874 56 127
    13 A2 449     56 128
    14 B1 1116 990 0.887 56 129
    15 B1 1000 873 0.873 56 130
    16 B1 801 703 0.877 56 131
    17 B1 745 655 0.879 56 132
    18 B1 470 415 0.883 56 133
    19 B2 3344 3070 0.918 56 134
    20 B2 3321 3060 0.921 56 135
    21 B2 1767 1593 0.902 56 136
    22 B2 1581 1432 0.906 56 137
    23 B2 1418 1310 0.924 56 138
    24 B2 1325 1281 0.967 56 139
    25 B2 1199 1159 0.967 56 140
    26 B2 1132 1060 0.936 56 141
    27 B2 650 588 0.904 56 142

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