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