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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/cc-pV(T+d)Z
Scale factor How many Source
Molecules Vibrations
0.959 ± 0.016 29 112 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1412 1405 0.995 1 1
CN Cyano radical 1 Σ 2135 2069 0.969 2 2
N2 Nitrogen diatomic 1 Σg 2366 2359 0.997 3 3
OH Hydroxyl radical 1 Σ 3763 3738 0.993 4 4
CO Carbon monoxide 1 Σ 2171 2170 0.999 5 5
MgO magnesium oxide 1 Σ 798 785 0.984 6 6
HF Hydrogen fluoride 1 Σ 4197 4138 0.986 7 7
CF Fluoromethylidyne 1 Σ 1332 1308 0.982 8 8
F2 Fluorine diatomic 1 Σg 921 917 0.995 9 9
Cl2 Chlorine diatomic 1 Σg 555 560 1.008 10 10
MgH2 magnesium dihydride 2 Σu 1711 1572 0.919 11 11
    3 Πu 529 440 0.832 11 12
HCN Hydrogen cyanide 1 Σ 3459 3312 0.957 12 13
    2 Σ 2129 2089 0.981 12 14
    3 Π 727 712 0.980 12 15
H2O Water 1 A1 3859 3657 0.948 13 16
    2 A1 1667 1595 0.957 13 17
    3 B2 3964 3756 0.947 13 18
CO2 Carbon dioxide 1 Σg 1358 1333 0.982 14 19
    2 Σu 2413 2349 0.973 14 20
    3 Πu 666 667 1.002 14 21
H2S Hydrogen sulfide 1 A1 2725 2615 0.960 15 22
    2 A1 1218 1183 0.971 15 23
    3 B2 2737 2626 0.959 15 24
SO2 Sulfur dioxide 1 A1 1175 1151 0.980 16 25
    2 A1 522 518 0.991 16 26
    3 B2 1396 1362 0.976 16 27
CS2 Carbon disulfide 1 Σg 674 658 0.977 17 28
    2 Σu 1569 1535 0.978 17 29
    3 Πu 415 397 0.958 17 30
FNO Nitrosyl fluoride 1 A' 1868 1844 0.987 18 31
    2 A' 806 766 0.951 18 32
    3 A' 551 520 0.944 18 33
C2H2 Acetylene 1 Σg 3534 3374 0.955 19 34
    2 Σg 2016 1974 0.979 19 35
    3 Σu 3410 3289 0.965 19 36
    4 Πg 589 612 1.038 19 37
    5 Πu 754 730 0.969 19 38
NH3 Ammonia 1 A1 3499 3337 0.954 20 39
    2 A1 1101 950 0.863 20 40
    3 E 3620 3444 0.951 20 41
    4 E 1694 1627 0.961 20 42
H2CO Formaldehyde 1 A1 2954 2782 0.942 21 43
    2 A1 1792 1746 0.974 21 44
    3 A1 1556 1500 0.964 21 45
    4 B1 1207 1167 0.967 21 46
    5 B2 3000 2843 0.948 21 47
    6 B2 1286 1249 0.972 21 48
H2O2 Hydrogen peroxide 1 A 3826 3599 0.941 22 49
    2 A 1442 1402 0.972 22 50
    3 A 917 877 0.957 22 51
    4 A 366 371 1.015 22 52
    5 B 3825 3608 0.943 22 53
    6 B 1331 1266 0.951 22 54
H2CS Thioformaldehyde 1 A1 3111 2971 0.955 23 55
    2 A1 1511 1456 0.964 23 56
    3 A1 1077 1059 0.984 23 57
    4 B1 1023 990 0.968 23 58
    5 B2 3178 3025 0.952 23 59
    6 B2 1013 991 0.978 23 60
BF3 Borane, trifluoro- 1 A1' 904 888 0.982 24 61
    2 A2" 706 691 0.979 24 62
    3 E' 1500 1449 0.966 24 63
    4 E' 486 480 0.988 24 64
CH4 Methane 1 A1 3054 2917 0.955 25 65
    2 E 1585 1534 0.968 25 66
    3 T2 3158 3019 0.956 25 67
    4 T2 1354 1306 0.965 25 68
HCOOH Formic acid 1 A' 3782 3570 0.944 26 69
    2 A' 3106 2943 0.948 26 70
    3 A' 1837 1770 0.964 26 71
    4 A' 1429 1387 0.971 26 72
    5 A' 1331 1229 0.924 26 73
    6 A' 1144 1105 0.966 26 74
    7 A' 634 625 0.986 26 75
    8 A" 1078 1033 0.958 26 76
    9 A" 682 638 0.935 26 77
C2H4 Ethylene 1 Ag 3181 3026 0.951 27 78
    2 Ag 1684 1623 0.964 27 79
    3 Ag 1378 1342 0.974 27 80
    4 Au 1051 1023 0.973 27 81
    5 B1u 3159 2989 0.946 27 82
    6 B1u 1487 1444 0.971 27 83
    7 B2g 954 940 0.985 27 84
    8 B2u 3250 3105 0.955 27 85
    9 B2u 827 826 0.999 27 86
    10 B3g 3216 3086 0.960 27 87
    11 B3g 1244 1217 0.978 27 88
    12 B3u 980 949 0.969 27 89
CH2CCH2 allene 1 A1 3169 3015 0.952 28 90
    2 A1 1502 1443 0.961 28 91
    3 A1 1091 1073 0.984 28 92
    4 B1 877 865 0.986 28 93
    5 B2 3166 3007 0.950 28 94
    6 B2 2027 1957 0.965 28 95
    7 B2 1451 1398 0.963 28 96
    8 E 3231 3086 0.955 28 97
    9 E 1025 999 0.975 28 98
    10 E 877 841 0.959 28 99
    11 E 348 355 1.021 28 100
C2H6 Ethane 1 A1g 3061 2954 0.965 29 101
    2 A1g 1439 1388 0.965 29 102
    3 A1g 1023 995 0.972 29 103
    4 A1u 338 289 0.856 29 104
    5 A2u 3060 2896 0.946 29 105
    6 A2u 1415 1379 0.975 29 106
    7 Eg 3101 2969 0.957 29 107
    8 Eg 1525 1468 0.963 29 108
    9 Eg 1235 1190 0.964 29 109
    10 Eu 3124 2985 0.955 29 110
    11 Eu 1526 1469 0.963 29 111
    12 Eu 828 822 0.993 29 112

How do we calculate the scaling factor? 2015 08 03 12:34

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 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 70 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 50 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 30 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 10 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