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III.B.3.b. (XIII.C.2.)

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
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2O Water 3 B2 3997 3756 0.940 1 1
    2 A1 1680 1595 0.949 1 2
    1 A1 3893 3657 0.939 1 3
H2S Hydrogen sulfide 3 B2 2758 2626 0.952 2 4
    2 A1 1221 1183 0.969 2 5
    1 A1 2743 2615 0.953 2 6
AlH3 aluminum trihydride 4 E' 798 783 0.982 3 7
    3 E' 1957 1883 0.962 3 8
    2 A2" 723 698 0.965 3 9
    1 A1' 1952 1900 0.973 3 10
BH3 boron trihydride 4 E' 1231 1197 0.972 4 11
    3 E' 2711 2602 0.960 4 12
    2 A2" 1167 1148 0.983 4 13
SiH3 Silyl radical 4 E 951 922 0.969 5 14
    3 E 2268 2185 0.963 5 15
    2 A1 790 728 0.922 5 16
    1 A1 2234 2136 0.956 5 17
SiH2 silicon dihydride 3 B2 2084 1993 0.956 6 18
    2 A1 1038 999 0.963 6 19
    1 A1 2086 1996 0.957 6 20
AlH aluminum monohydride 1 Σ 1695 1682 0.992 7 21
AlH2 aluminum dihydride 3 B2 1898 1807 0.952 8 22
    2 A1 773 760 0.983 8 23
    1 A1 1865 1770 0.949 8 24
BH2 boron dihydride 2 A1 1026 954 0.929 9 25
PH phosphorus monohydride 1 Σ 2401 2415 1.006 10 26
    1 Σ 2378 2364 0.994 10 27
SH Mercapto radical 1 Σ 2716 2696 0.993 11 28
SiH Silylidyne 1 Σ 2054 2043 0.995 12 29
NH Imidogen 1 Σ 3369 3314 0.984 13 30
    1 Σ 3332 3283 0.985 13 31
NH2 Amino radical 3 B2 3508 3301 0.941 14 32
    2 A1 1571 1497 0.953 14 33
    1 A1 3415 3219 0.943 14 34
BH Boron monohydride 1 Σ 2371 2367 0.998 15 35
PH2 Phosphino radical 2 A1 1141 1102 0.966 16 36
    1 A1 2412 2310 0.958 16 37
SiH4 Silane 4 T2 943 914 0.969 17 38
    3 T2 2271 2191 0.965 17 39
    2 E 992 975 0.983 17 40
    1 A1 2264 2187 0.966 17 41
PH3 Phosphine 4 E 1158 1118 0.966 18 42
    3 E 2447 2328 0.951 18 43
    2 A1 1031 992 0.963 18 44
    1 A1 2438 2323 0.953 18 45
HCl Hydrogen chloride 1 Σ 3028 2991 0.988 19 46
OH Hydroxyl radical 1 Σ 3802 3738 0.983 20 47
CH Methylidyne 1 Σ 3151 3145 0.998 21 48
    1 Σ 2873 2861 0.996 21 49
C3H4 cyclopropene 15 B2 818 769 0.941 22 50
    14 B2 1066 1011 0.948 22 51
    13 B2 1100 1043 0.948 22 52
    12 B2 3296 3124 0.948 22 53
    11 B1 605 569 0.940 22 54
    10 B1 1127 1088 0.965 22 55
    9 B1 3169 2995 0.945 22 56
    8 A2 867 820 0.946 22 57
    7 A2 1036 996 0.961 22 58
    6 A1 945 905 0.958 22 59
    5 A1 1184 1110 0.938 22 60
    4 A1 1547 1483 0.958 22 61
    3 A1 1737 1653 0.952 22 62
    2 A1 3097 2909 0.939 22 63
    1 A1 3345 3158 0.944 22 64
CF2 Difluoromethylene 3 B2 1207 1114 0.923 23 65
    2 A1 693 667 0.962 23 66
    1 A1 1301 1225 0.942 23 67
H2 Hydrogen diatomic 1 Σg 4422 4401 0.995 24 68
HNCO Isocyanic acid 6 A" 652 656 1.006 25 69
    5 A' 570 577 1.013 25 70
    4 A' 825 777 0.942 25 71
    3 A' 1358 1327 0.977 25 72
    2 A' 2367 2269 0.958 25 73
    1 A' 3736 3538 0.947 25 74
CH3NH2 methyl amine 15 A" 307 268 0.872 26 75
    14 A" 987     26 76
    13 A" 1373 1335 0.972 26 77
    12 A" 1543 1485 0.962 26 78
    11 A" 3142 2985 0.950 26 79
    10 A" 3627 3427 0.945 26 80
    9 A' 883 780 0.884 26 81
    8 A' 1087 1044 0.960 26 82
    7 A' 1200 1130 0.942 26 83
    6 A' 1478 1430 0.968 26 84
    5 A' 1524 1473 0.966 26 85
    4 A' 1688 1623 0.962 26 86
    3 A' 3025 2820 0.932 26 87
    2 A' 3107 2961 0.953 26 88
    1 A' 3546 3361 0.948 26 89
CCl4 Carbon tetrachloride 4 T2 323 314 0.973 27 90
    3 T2 834 776 0.930 27 91
    2 E 223 217 0.972 27 92
    1 A1 474 459 0.969 27 93
NH3 Ammonia 3 E 3640 3444 0.946 28 94
    2 A1 1107 950 0.858 28 95
    1 A1 3513 3337 0.950 28 96
    4 E 1702 1627 0.956 28 97
HF Hydrogen fluoride 1 Σ 4228 4138 0.979 29 98
CS carbon monosulfide 1 Σ 1354 1285 0.949 30 99
CH4 Methane 1 A1 3055 2917 0.955 31 100
    2 E 1583 1534 0.969 31 101
    3 T2 3177 3019 0.950 31 102
    4 T2 1358 1306 0.962 31 103

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.

80
70
60
50
40
30
20
10
0
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