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

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