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III.B.3.b. (XIII.C.2.)

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
H2CO Formaldehyde 1 A1 2954 2782 0.942 1 1
    2 A1 1792 1746 0.974 1 2
    3 A1 1556 1500 0.964 1 3
    4 B1 1207 1167 0.967 1 4
    5 B2 3000 2843 0.948 1 5
    6 B2 1286 1249 0.972 1 6
HCOOH Formic acid 1 A' 3782 3570 0.944 2 7
    2 A' 3106 2943 0.948 2 8
    3 A' 1837 1770 0.964 2 9
    4 A' 1429 1387 0.971 2 10
    5 A' 1331 1229 0.924 2 11
    6 A' 1144 1105 0.966 2 12
    7 A' 634 625 0.986 2 13
    8 A" 1078 1033 0.958 2 14
    9 A" 682 638 0.935 2 15
CH4 Methane 1 A1 3054 2917 0.955 3 16
    2 E 1585 1534 0.968 3 17
    3 T2 3158 3019 0.956 3 18
    4 T2 1354 1306 0.965 3 19
C2H6 Ethane 1 A1g 3061 2896 0.946 4 20
    2 A1g 1439 1388 0.965 4 21
    3 A1g 1023 995 0.972 4 22
    4 A1u 338 289 0.856 4 23
    5 A2u 3060 2915 0.953 4 24
    6 A2u 1415 1370 0.968 4 25
    7 Eg 3101 2969 0.957 4 26
    8 Eg 1525 1468 0.963 4 27
    9 Eg 1235 1190 0.964 4 28
    10 Eu 3124 2974 0.952 4 29
    11 Eu 1526 1460 0.957 4 30
    12 Eu 828 822 0.993 4 31
C2H4 Ethylene 1 Ag 3181 3026 0.951 5 32
    2 Ag 1684 1623 0.964 5 33
    3 Ag 1378 1342 0.974 5 34
    4 Au 1051 1023 0.973 5 35
    5 B1u 3159 2989 0.946 5 36
    6 B1u 1487 1444 0.971 5 37
    7 B2g 954 940 0.985 5 38
    8 B2u 3250 3105 0.955 5 39
    9 B2u 827 826 0.999 5 40
    10 B3g 3216 3086 0.960 5 41
    11 B3g 1244 1217 0.978 5 42
    12 B3u 980 949 0.969 5 43
C2H2 Acetylene 1 Σg 3534 3374 0.955 6 44
    2 Σg 2016 1974 0.979 6 45
    3 Σu 3410 3289 0.965 6 46
    4 Πg 589 612 1.038 6 47
    5 Πu 754 730 0.969 6 48
HCN Hydrogen cyanide 1 Σ 3459 3312 0.957 7 49
    2 Σ 2129 2089 0.981 7 50
    3 Π 727 712 0.980 7 51
CS2 Carbon disulfide 1 Σg 674 658 0.977 8 52
    2 Σu 1569 1535 0.978 8 53
    3 Πu 415 397 0.958 8 54
CO2 Carbon dioxide 1 Σg 1358 1333 0.982 9 55
    2 Σu 2413 2349 0.973 9 56
    3 Πu 666 667 1.002 9 57
CH2CCH2 allene 1 A1 3169 3015 0.952 10 58
    2 A1 1502 1443 0.961 10 59
    3 A1 1091 1073 0.984 10 60
    4 B1 877 865 0.986 10 61
    5 B2 3166 3007 0.950 10 62
    6 B2 2027 1957 0.965 10 63
    7 B2 1451 1398 0.963 10 64
    8 E 3231 3086 0.955 10 65
    9 E 1025 999 0.975 10 66
    10 E 877 841 0.959 10 67
    11 E 348 355 1.021 10 68
CO Carbon monoxide 1 Σ 2171 2170 0.999 11 69
H2CS Thioformaldehyde 1 A1 3111 2971 0.955 12 70
    2 A1 1511 1456 0.964 12 71
    3 A1 1077 1059 0.984 12 72
    4 B1 1023 990 0.968 12 73
    5 B2 3178 3025 0.952 12 74
    6 B2 1013 991 0.978 12 75
MgO magnesium oxide 1 Σ 798 785 0.984 13 76
CN Cyano radical 1 Σ 2135 2069 0.969 14 77
OH Hydroxyl radical 1 Σ 3763 3738 0.993 15 78
CF Fluoromethylidyne 1 Σ 1332 1308 0.982 16 79
SO2 Sulfur dioxide 1 A1 1175 1151 0.980 17 80
    2 A1 522 518 0.991 17 81
    3 B2 1396 1362 0.976 17 82
LiH Lithium Hydride 1 Σ 1412 1405 0.995 18 83
BF3 Borane, trifluoro- 1 A1' 904 888 0.982 19 84
    2 A2" 706 691 0.979 19 85
    3 E' 1500 1449 0.966 19 86
    4 E' 486 480 0.988 19 87
HF Hydrogen fluoride 1 Σ 4197 4138 0.986 20 88
NH3 Ammonia 1 A1 3499 3337 0.954 21 89
    2 A1 1101 950 0.863 21 90
    3 E 3620 3444 0.951 21 91
    4 E 1694 1627 0.961 21 92
MgH2 magnesium dihydride 2 Σu 1711 1572 0.919 22 93
    3 Πu 529 440 0.832 22 94
H2O2 Hydrogen peroxide 1 A 3826 3599 0.941 23 95
    2 A 1442 1402 0.972 23 96
    3 A 917 877 0.957 23 97
    4 A 366 371 1.015 23 98
    5 B 3825 3608 0.943 23 99
    6 B 1331 1266 0.951 23 100
N2 Nitrogen diatomic 1 Σg 2366 2359 0.997 24 101
H2O Water 1 A1 3859 3657 0.948 25 102
    2 A1 1667 1595 0.957 25 103
    3 B2 3964 3756 0.947 25 104
F2 Fluorine diatomic 1 Σg 921 917 0.995 26 105
Cl2 Chlorine diatomic 1 Σg 555 560 1.008 27 106
H2S Hydrogen sulfide 1 A1 2725 2615 0.960 28 107
    2 A1 1218 1183 0.971 28 108
    3 B2 2737 2626 0.959 28 109
FNO Nitrosyl fluoride 1 A' 1868 1844 0.987 29 110
    2 A' 806 766 0.951 29 111
    3 A' 551 520 0.944 29 112

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
60
50
40
30
20
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