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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
C3H4 cyclopropene 11 B1 605 569 0.940 1 1
    12 B2 3296 3124 0.948 1 2
    13 B2 1100 1043 0.948 1 3
    14 B2 1066 1011 0.948 1 4
    15 B2 818 769 0.941 1 5
CS carbon monosulfide 1 Σ 1354 1285 0.949 2 6
CH Methylidyne 1 Σ 2873 2861 0.996 3 7
PH2 Phosphino radical 1 A1 2412 2310 0.958 4 8
    2 A1 1141 1102 0.966 4 9
SH Mercapto radical 1 Σ 2716 2696 0.993 5 10
AlH aluminum monohydride 1 Σ 1695 1682 0.992 6 11
AlH2 aluminum dihydride 3 B2 1898 1807 0.952 7 12
    2 A1 773 760 0.983 7 13
    1 A1 1865 1770 0.949 7 14
BH2 boron dihydride 2 A1 1026 954 0.929 8 15
PH phosphorus monohydride 1 Σ 2401 2415 1.006 9 16
    1 Σ 2378 2364 0.994 9 17
SiH2 silicon dihydride 3 B2 2084 1993 0.956 10 18
    2 A1 1038 999 0.963 10 19
    1 A1 2086 1996 0.957 10 20
SiH Silylidyne 1 Σ 2054 2043 0.995 11 21
NH Imidogen 1 Σ 3369 3314 0.984 12 22
    1 Σ 3332 3283 0.985 12 23
NH2 Amino radical 3 B2 3508 3301 0.941 13 24
    2 A1 1571 1497 0.953 13 25
    1 A1 3415 3219 0.943 13 26
BH Boron monohydride 1 Σ 2371 2367 0.998 14 27
SiH3 Silyl radical 4 E 951 922 0.969 15 28
    3 E 2268 2185 0.963 15 29
    2 A1 790 728 0.922 15 30
    1 A1 2234 2136 0.956 15 31
BH3 boron trihydride 4 E' 1231 1197 0.972 16 32
    3 E' 2711 2602 0.960 16 33
    2 A2" 1167 1148 0.983 16 34
SiH4 Silane 4 T2 943 914 0.969 17 35
    3 T2 2271 2191 0.965 17 36
    2 E 992 975 0.983 17 37
    1 A1 2264 2187 0.966 17 38
PH3 Phosphine 4 E 1158 1118 0.966 18 39
    3 E 2447 2328 0.951 18 40
    2 A1 1031 992 0.963 18 41
    1 A1 2438 2323 0.953 18 42
AlH3 aluminum trihydride 4 E' 798 783 0.982 19 43
    3 E' 1957 1883 0.962 19 44
    2 A2" 723 698 0.965 19 45
    1 A1' 1952 1900 0.973 19 46
H2S Hydrogen sulfide 3 B2 2758 2626 0.952 20 47
    2 A1 1221 1183 0.969 20 48
    1 A1 2743 2615 0.953 20 49
H2O Water 3 B2 3997 3756 0.940 21 50
    2 A1 1680 1595 0.949 21 51
    1 A1 3893 3657 0.939 21 52
NH3 Ammonia 4 E 1702 1627 0.956 22 53
    3 E 3640 3444 0.946 22 54
    2 A1 1107 950 0.858 22 55
    1 A1 3513 3337 0.950 22 56
HF Hydrogen fluoride 1 Σ 4228 4138 0.979 23 57
HCl Hydrogen chloride 1 Σ 3028 2991 0.988 24 58
OH Hydroxyl radical 1 Σ 3802 3738 0.983 25 59
CH Methylidyne 1 Σ 3151 3145 0.998 26 60
C3H4 cyclopropene 10 B1 1127 1088 0.965 27 61
    9 B1 3169 2995 0.945 27 62
    8 A2 867 820 0.946 27 63
    7 A2 1036 996 0.961 27 64
    6 A1 945 905 0.958 27 65
    5 A1 1184 1110 0.938 27 66
    4 A1 1547 1483 0.958 27 67
    3 A1 1737 1653 0.952 27 68
    2 A1 3097 2909 0.939 27 69
    1 A1 3345 3158 0.944 27 70
CF2 Difluoromethylene 3 B2 1207 1114 0.923 28 71
    2 A1 693 667 0.962 28 72
    1 A1 1301 1225 0.942 28 73
H2 Hydrogen diatomic 1 Σg 4422 4401 0.995 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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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