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