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