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

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
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50
40
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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