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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD/aug-cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.953 ± 0.013 60 125 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4401 4161 0.945 1 1
LiH Lithium Hydride 1 Σ 1389 1360 0.979 2 2
Li2 Lithium diatomic 1 Σg 346 346 1.000 3 3
NaH sodium hydride 1 Σ 1133 1133 1.000 4 4
Na2 Sodium diatomic 1 Σg 152 158 1.039 5 5
BeH beryllium monohydride 1 Σ 2056 1987 0.967 6 6
MgH magnesium monohydride 1 Σ 1492 1432 0.960 7 7
BH Boron monohydride 1 Σ 2367 2269 0.959 8 8
SiH Silylidyne 1 Σ 2056 1971 0.958 9 9
CN Cyano radical 1 Σ 2173 2042 0.940 10 10
N2 Nitrogen diatomic 1 Σg 2376 2330 0.981 11 11
PH phosphorus monohydride 1 Σ 2383 2276 0.955 12 12
P2 Phosphorus diatomic 1 Σg 818 775 0.948 13 13
OH Hydroxyl radical 1 Σ 3778 3570 0.945 14 14
LiO lithium oxide 1 Σ 811 799 0.985 15 15
BeO beryllium oxide 1 Σ 1565 1435 0.917 16 16
BO boron monoxide 1 Σ 1938 1862 0.960 17 17
CO Carbon monoxide 1 Σ 2231 2143 0.961 18 18
NaO sodium monoxide 1 Σ 483     19 19
HS Mercapto radical 1 Σ 2717 2599 0.957 20 20
SO Sulfur monoxide 1 Σ 1197 1138 0.951 21 21
HF Hydrogen fluoride 1 Σ 4187 3961 0.946 22 22
LiF lithium fluoride 1 Σ 905 896 0.990 23 23
CF Fluoromethylidyne 1 Σ 1333 1286 0.965 24 24
F2 Fluorine diatomic 1 Σg 1017 894 0.879 25 25
NaF sodium fluoride 1 Σ 540 529 0.978 26 26
SiF silicon monofluoride 1 Σ 866 848 0.979 27 27
SF Monosulfur monofluoride 1 Σ 860 829 0.964 28 28
HCl Hydrogen chloride 1 Σ 3015 2886 0.957 29 29
LiCl lithium chloride 1 Σ 636 634 0.997 30 30
ClF Chlorine monofluoride 1 Σ 817 773 0.946 31 31
NaCl Sodium Chloride 1 Σ 353 361 1.023 32 32
AlCl Aluminum monochloride 1 Σ 480 478 0.995 33 33
SCl sulfur monochloride 1 Σ 583 577 0.989 34 34
Cl2 Chlorine diatomic 1 Σg 570 554 0.972 35 35
BeH2 beryllium dihydride 2 Σu 2250 2159 0.960 36 36
    3 Πu 715 698 0.976 36 37
MgH2 magnesium dihydride 2 Σu 1627 1572 0.966 37 38
    3 Πu 440 440 0.999 37 39
SiH2 silicon dihydride 1 A1 2086 1996 0.957 38 40
    2 A1 1031 999 0.969 38 41
    3 B2 2083 1993 0.957 38 42
HCN Hydrogen cyanide 1 Σ 3464 3312 0.956 39 43
    2 Σ 2186 2089 0.956 39 44
    3 Π 749 712 0.951 39 45
H2O Water 1 A1 3875 3657 0.944 40 46
    2 A1 1664 1595 0.959 40 47
    3 B2 3981 3756 0.943 40 48
HBO Boron hydride oxide 1 Σ 2904 2850 0.981 41 49
    2 Σ 1879 1826 0.972 41 50
    3 Π 781 756 0.969 41 51
HO2 Hydroperoxy radical 1 A' 3718 3436 0.924 42 52
    2 A' 1472 1392 0.945 42 53
    3 A' 1183 1098 0.928 42 54
CO2 Carbon dioxide 1 Σg 1394 1333 0.956 43 55
    2 Σu 2430 2349 0.967 43 56
    3 Πu 695 667 0.960 43 57
N2O Nitrous oxide 1 Σ 2365 2224 0.940 44 58
    2 Σ 1330 1285 0.966 44 59
    3 Π 626 589 0.941 44 60
H2S Hydrogen sulfide 1 A1 2737 2615 0.955 45 61
    2 A1 1225 1183 0.966 45 62
    3 B2 2752 2626 0.954 45 63
OCS Carbonyl sulfide 1 Σ 2143 2062 0.962 46 64
    2 Σ 883 859 0.973 46 65
    3 Π 541 520 0.962 46 66
CF2 Difluoromethylene 1 A1 1276 1225 0.960 47 67
    2 A1 688 667 0.970 47 68
    3 B2 1174 1114 0.949 47 69
HOCl hypochlorous acid 1 A' 3851 3609 0.937 48 70
    2 A' 1294 1239 0.957 48 71
    3 A' 774 724 0.935 48 72
BH3 boron trihydride 2 A2" 1162 1148 0.987 49 73
    3 E' 2706 2602 0.961 49 74
    4 E' 1225 1197 0.977 49 75
AlH3 aluminum trihydride 1 A1' 1956 1900 0.972 50 76
    2 A2" 717 698 0.974 50 77
    3 E' 1959 1883 0.961 50 78
    4 E' 802 783 0.977 50 79
C2H2 Acetylene 1 Σg 3525 3374 0.957 51 80
    2 Σg 2052 1974 0.962 51 81
    3 Σu 3428 3289 0.960 51 82
    4 Πg 649 612 0.943 51 83
    5 Πu 768 730 0.950 51 84
SiH3 Silyl radical 1 A1 2239 2136 0.954 52 85
    2 A1 779 728 0.934 52 86
    3 E 2269 2185 0.963 52 87
    4 E 947 922 0.973 52 88
NH3 Ammonia 1 A1 3509 3337 0.951 53 89
    2 A1 1065 950 0.892 53 90
    3 E 3637 3444 0.947 53 91
    4 E 1688 1627 0.964 53 92
PH3 Phosphine 1 A1 2434 2323 0.955 54 93
    2 A1 1025 992 0.968 54 94
    3 E 2440 2328 0.954 54 95
    4 E 1154 1118 0.968 54 96
H2CO Formaldehyde 1 A1 2963 2782 0.939 55 97
    2 A1 1827 1746 0.956 55 98
    3 A1 1553 1500 0.966 55 99
    4 B1 1211 1167 0.964 55 100
    5 B2 3035 2843 0.937 55 101
    6 B2 1285 1249 0.972 55 102
H2CS Thioformaldehyde 1 A1 3112 2971 0.955 56 103
    2 A1 1516 1456 0.960 56 104
    3 A1 1105 1059 0.958 56 105
    4 B1 1029 990 0.962 56 106
    5 B2 3202 3025 0.945 56 107
    6 B2 1014 991 0.978 56 108
H2S2 Disulfane 1 A 2702 2556 0.946 57 109
    2 A 918 882 0.961 57 110
    3 A 534 515 0.963 57 111
    4 A 439 417 0.951 57 112
    5 B 2704 2559 0.946 57 113
    6 B 917 878 0.957 57 114
AlF3 Aluminum trifluoride 1 A1' 707 690 0.976 58 115
    2 A2" 300 297 0.991 58 116
    3 E' 975 935 0.959 58 117
    4 E' 250 263 1.054 58 118
CH4 Methane 1 A1 3049 2917 0.957 59 119
    2 E 1581 1534 0.970 59 120
    3 T2 3168 3019 0.953 59 121
    4 T2 1358 1306 0.962 59 122
SiH4 Silane 1 A1 2269 2187 0.964 60 123
    2 E 987 975 0.988 60 124
    3 T2 2270 2191 0.965 60 125
    4 T2 937 914 0.975 60 126

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.

40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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