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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCD/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.934 ± 0.170 31 100 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4422 4401 0.995 1 1
BH Boron monohydride 1 Σ 2369 2367 0.999 2 2
AlH aluminum monohydride 1 Σ 1695 1682 0.992 3 3
CH Methylidyne 1 Σ 2873 2861 0.996 4 4
    1 Σ 3151 3145 0.998 4 5
SiH Silylidyne 1 Σ 2054 2043 0.995 5 6
NH Imidogen 1 Σ 3332 3283 0.985 6 7
    1 Σ 3369 3314 0.984 6 8
PH phosphorus monohydride 1 Σ 2378 2364 0.994 7 9
    1 Σ 2401 2415 1.006 7 10
OH Hydroxyl radical 1 Σ 3802 3738 0.983 8 11
HS Mercapto radical 1 Σ 2716 2696 0.993 9 12
CS carbon monosulfide 1 Σ 1354 1285 0.949 10 13
HF Hydrogen fluoride 1 Σ 4228 4138 0.979 11 14
HCl Hydrogen chloride 1 Σ 3031 2991 0.987 12 15
BH2 boron dihydride 2 A1 1026 954 0.929 13 16
AlH2 aluminum dihydride 1 A1 1865 1770 0.949 14 17
    2 A1 773 760 0.983 14 18
    3 B2 1898 1807 0.952 14 19
SiH2 silicon dihydride 1 A1 2086 1996 0.957 15 20
    2 A1 1038 999 0.963 15 21
    3 B2 2084 1993 0.956 15 22
NH2 Amino radical 1 A1 3415 3219 0.943 16 23
    2 A1 1571 1497 0.953 16 24
    3 B2 3508 3301 0.941 16 25
PH2 Phosphino radical 1 A1 2412 2310 0.958 17 26
    2 A1 1141 1102 0.966 17 27
H2O Water 1 A1 3329 3657 1.099 18 28
    2 A1 1748 1595 0.913 18 29
    3 B2 3438 3756 1.092 18 30
H2S Hydrogen sulfide 1 A1 2743 2615 0.953 19 31
    2 A1 1221 1183 0.969 19 32
    3 B2 2758 2626 0.952 19 33
CF2 Difluoromethylene 1 A1 1301 1225 0.942 20 34
    2 A1 693 667 0.962 20 35
    3 B2 1207 1114 0.923 20 36
BH3 boron trihydride 2 A2" 1167 1148 0.983 21 37
    3 E' 2711 2602 0.960 21 38
    4 E' 1231 1197 0.972 21 39
AlH3 aluminum trihydride 1 A1' 1952 1900 0.973 22 40
    2 A2" 723 698 0.965 22 41
    3 E' 1957 1883 0.962 22 42
    4 E' 798 783 0.982 22 43
SiH3 Silyl radical 1 A1 2234 2136 0.956 23 44
    2 A1 789 728 0.923 23 45
    3 E 2268 2185 0.964 23 46
    4 E 951 922 0.969 23 47
NH3 Ammonia 1 A1 3513 3337 0.950 24 48
    2 A1 1107 950 0.858 24 49
    3 E 3640 3444 0.946 24 50
    4 E 1702 1627 0.956 24 51
PH3 Phosphine 1 A1 2438 2323 0.953 25 52
    2 A1 1031 992 0.963 25 53
    3 E 2447 2328 0.951 25 54
    4 E 1158 1118 0.966 25 55
HNCO Isocyanic acid 1 A' 3736 3538 0.947 26 56
    2 A' 2367 2269 0.958 26 57
    3 A' 1358 1327 0.977 26 58
    4 A' 825 777 0.942 26 59
    5 A' 570 577 1.013 26 60
    6 A" 652 656 1.006 26 61
CH4 Methane 1 A1 3055 2917 0.955 27 62
    2 E 1583 1534 0.969 27 63
    3 T2 3177 3019 0.950 27 64
    4 T2 1358 1306 0.962 27 65
SiH4 Silane 1 A1 2264 2187 0.966 28 66
    2 E 992 975 0.983 28 67
    3 T2 2271 2191 0.965 28 68
    4 T2 943 914 0.969 28 69
CCl4 Carbon tetrachloride 1 A1 474 459 0.969 29 70
    2 E 223 217 0.972 29 71
    3 T2 834 776 0.930 29 72
    4 T2 323 314 0.973 29 73
C3H4 cyclopropene 1 A1 3345 3158 0.944 30 74
    2 A1 3097 2909 0.939 30 75
    3 A1 1737 1653 0.952 30 76
    4 A1 1547 1483 0.958 30 77
    5 A1 1184 1110 0.938 30 78
    6 A1 945 905 0.958 30 79
    7 A2 1036 996 0.961 30 80
    8 A2 867 820 0.946 30 81
    9 B1 3169 2995 0.945 30 82
    10 B1 1127 1088 0.965 30 83
    11 B1 605 569 0.940 30 84
    12 B2 3296 3124 0.948 30 85
    13 B2 1100 1043 0.948 30 86
    14 B2 1066 1011 0.948 30 87
    15 B2 818 769 0.941 30 88
CH3NH2 methyl amine 1 A' 3546 3361 0.948 31 89
    2 A' 3107 2961 0.953 31 90
    3 A' 3025 2820 0.932 31 91
    4 A' 1688 1623 0.962 31 92
    5 A' 1524 1473 0.966 31 93
    6 A' 1478 1430 0.968 31 94
    7 A' 1200 1130 0.942 31 95
    8 A' 1087 1044 0.960 31 96
    9 A' 883 780 0.884 31 97
    10 A" 3627 3427 0.945 31 98
    11 A" 3142 2985 0.950 31 99
    12 A" 1543 1485 0.962 31 100
    13 A" 1373 1335 0.972 31 101
    14 A" 987     31 102
    15 A" 307 268 0.872 31 103

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