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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
DO Hydroxyl-d 1 Σ 2951 2720 0.922 12 12
BO boron monoxide 1 Σ 2097 1885 0.899 13 13
NO Nitric oxide 1 Σ 2253 1904 0.845 14 14
O2 Oxygen diatomic 1 Σg 2004 1580 0.788 15 15
AlO Aluminum monoxide 1 Σ 783 979 1.250 16 16
PO Phosphorus monoxide 1 Σ 1434 1233 0.860 17 17
DS Mercapto-d 1 Σ 2035 1886 0.927 18 18
HS Mercapto radical 1 Σ 2834 2696 0.952 19 19
BS boron sulfide 1 Σ 1261 1180 0.936 20 20
NS Mononitrogen monosulfide 1 Σ 1343 1219 0.907 21 21
SO Sulfur monoxide 1 Σ 1372 1151 0.839 22 22
AlS Aluminum sulfide 1 Σ 681 617 0.906 23 23
PS phosphorus sulfide 1 Σ 823 739 0.898 24 24
S2 Sulfur diatomic 1 Σg 818 726 0.887 25 25
HSe Selenium monohydride 1 Σ 2560 2400 0.937 26 26
CF Fluoromethylidyne 1 Σ 1417 1308 0.923 27 27
NF nitrogen fluoride 1 Σ 1259 1141 0.906 28 28
FO Oxygen monofluoride 1 Σ 1246 1053 0.845 29 29
SiF silicon monofluoride 1 Σ 897 857 0.956 30 30
PF phosphorus monofluoride 1 Σ 903 847 0.938 31 31
CCl carbon monochloride 1 Σ 867 877 1.011 32 32
ClO Monochlorine monoxide 1 Σ 871 854 0.980 33 33
SiCl Clorosilylidyne 1 Σ 528 536 1.015 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
NH2 Amino radical 1 A1 3612 3219 0.891 39 45
    2 A1 1649 1497 0.908 39 46
    3 B2 3700 3301 0.892 39 47
PH2 Phosphino radical 1 A1 2507 2310 0.921 40 48
    2 A1 1222 1102 0.902 40 49
HCO Formyl radical 1 A' 2944 2434 0.827 41 50
    2 A' 2131 1868 0.877 41 51
    3 A' 1250 1081 0.865 41 52
HO2 Hydroperoxy radical 1 A' 4070 3436 0.844 42 53
    2 A' 1607 1392 0.866 42 54
    3 A' 1251 1098 0.877 42 55
BO2 Boron dioxide 1 Σg 1193 1278 1.071 43 56
    2 Σu 2694 1056 0.392 43 57
    3 Πu 536 448 0.836 43 58
NO2 Nitrogen dioxide 1 A1 1622 1318 0.813 44 59
    2 A1 855 750 0.877 44 60
    3 B2 1925 1618 0.841 44 61
NF2 Difluoroamino radical 1 A1 1271 1075 0.846 45 62
    2 A1 670 573 0.855 45 63
    3 B2 1179 942 0.799 45 64
OClO Chlorine dioxide 1 A1 1138 946 0.831 46 65
    2 A1 543 448 0.824 46 66
    3 B2 1323 1110 0.839 46 67
ClOO chloroperoxy radical 1 A' 1198 1443 1.205 47 68
    2 A' 810 414 0.511 47 69
    3 A' 486 201 0.414 47 70
ClS2 Sulfur chloride 1 A' 595 662 1.112 48 71
    2 A' 531 450 0.847 48 72
    3 A' 239 196 0.819 48 73
CH3 Methyl radical 1 A1' 3246 3004 0.926 49 74
    2 A2" 174 606 3.485 49 75
    3 E' 3423 3161 0.923 49 76
    4 E' 1522 1396 0.917 49 77
C4 Carbon tetramer 1 Σg 2321 2057 0.886 50 78
    3 Σu 1292 1549 1.199 50 79
    4 Πg 467 323 0.691 50 80
    5 Πu 212 160 0.756 50 81
SiH3 Silyl radical 1 A1 2297 2136 0.930 51 82
    2 A1 903 728 0.806 51 83
    3 E 2313 2185 0.945 51 84
    4 E 1010 922 0.913 51 85
CF3 Trifluoromethyl radical 1 A1 1221 1089 0.892 52 86
    2 A1 772 701 0.909 52 87
    3 E 1424 1260 0.885 52 88
    4 E 562 509 0.906 52 89
C2H3 vinyl 1 A' 3376 3141 0.930 53 90
    2 A' 3333 2953 0.886 53 91
    3 A' 3249 2912 0.896 53 92
    5 A' 1508 1360 0.902 53 93
    7 A' 826 674 0.816 53 94
    8 A" 1057 895 0.847 53 95
    9 A" 966 857 0.887 53 96
CH2OH Hydroxymethyl radical 1 A 4176 3650 0.874 54 97
    4 A 1607 1459 0.908 54 98
    5 A 1469 1334 0.908 54 99
    6 A 1274 1176 0.923 54 100
    7 A 1150 1048 0.912 54 101
    8 A 884 482 0.545 54 102
    9 A 400 234 0.585 54 103
C3H3 Propargyl radical 1 A1 3620 3322 0.918 55 104
    6 B1 764 687 0.899 55 105
    7 B1 507 490 0.966 55 106
C2H5 Ethyl radical 1 A' 3271 3033 0.927 56 107
    2 A' 3183 2842 0.893 56 108
    5 A' 1588 1440 0.907 56 109
    6 A' 1527 1366 0.895 56 110
    7 A' 1106 1138 1.029 56 111
    9 A' 529 528 0.999 56 112
    10 A" 3367 3112 0.924 56 113
    11 A" 3214 2987 0.929 56 114
    12 A" 1604 1440 0.898 56 115
    13 A" 1302 1175 0.903 56 116
C3H7 Isopropyl radical 1 A' 3283 3052 0.930 57 117
    2 A' 3212 3052 0.950 57 118
    3 A' 3176 2920 0.919 57 119
    4 A' 3115 2850 0.915 57 120
    5 A' 1608 1468 0.913 57 121
    6 A' 1605 1440 0.897 57 122
    8 A' 1277 1165 0.912 57 123
    10 A' 923 879 0.952 57 124
    12 A' 381 364 0.956 57 125
    14 A" 3213 2920 0.909 57 126
    15 A" 3172 2920 0.920 57 127
    16 A" 3111 2830 0.910 57 128
    19 A" 1538 1388 0.902 57 129
    20 A" 1474 1378 0.935 57 130
C6H5 phenyl 1 A1 3349 3086 0.922 58 131
    2 A1 3336 3072 0.921 58 132
    3 A1 3311 3037 0.917 58 133
    4 A1 1734 1497 0.864 58 134
    5 A1 1610 1439 0.894 58 135
    6 A1 1264 1151 0.911 58 136
    7 A1 1118 1028 0.919 58 137
    8 A1 1079 998 0.925 58 138
    9 A1 1070 973 0.910 58 139
    10 A1 661 605 0.916 58 140
    11 A2 1093 945 0.864 58 141
    12 A2 933 816 0.874 58 142
    13 A2 449     58 143
    14 B1 1116 990 0.887 58 144
    15 B1 1000 873 0.873 58 145
    16 B1 801 703 0.877 58 146
    17 B1 745 655 0.879 58 147
    18 B1 470 415 0.883 58 148
    19 B2 3344 3070 0.918 58 149
    20 B2 3321 3060 0.921 58 150
    21 B2 1767 1593 0.902 58 151
    22 B2 1581 1432 0.906 58 152
    23 B2 1418 1310 0.924 58 153
    24 B2 1325 1281 0.967 58 154
    25 B2 1199 1159 0.967 58 155
    26 B2 1132 1060 0.936 58 156
    27 B2 650 588 0.904 58 157

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 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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