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