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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/cc-pCVTZ
Scale factor How many Source
Molecules Vibrations
0.966 ± 0.019 47 122 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1400 1405 1.004 1 1
C2 Carbon diatomic 1 Σg 1856 1855 0.999 2 2
SiH Silylidyne 1 Σ 2036 2043 1.003 3 3
CN Cyano radical 1 Σ 2126 2069 0.973 4 4
N2 Nitrogen diatomic 1 Σg 2354 2359 1.002 5 5
P2 Phosphorus diatomic 1 Σg 777 781 1.004 6 6
OH Hydroxyl radical 1 Σ 3738 3738 1.000 7 7
CO Carbon monoxide 1 Σ 2163 2170 1.003 8 8
NO Nitric oxide 1 Σ 2104 1904 0.905 9 9
O2 Oxygen diatomic 1 Σg 1590 1580 0.994 10 10
MgO magnesium oxide 1 Σ 809 785 0.970 11 11
SiO Silicon monoxide 1 Σ 1235 1242 1.005 12 12
SO Sulfur monoxide 1 Σ 1156 1151 0.995 13 13
S2 Sulfur diatomic 1 Σg 721 726 1.007 14 14
HF Hydrogen fluoride 1 Σ 4182 4138 0.990 15 15
BF Boron monofluoride 1 Σ 1411 1402 0.993 16 16
NF nitrogen fluoride 1 Σ 1156 1141 0.987 17 17
F2 Fluorine diatomic 1 Σg 925 917 0.991 18 18
AlF Aluminum monofluoride 1 Σ 795 802 1.009 19 19
HCl Hydrogen chloride 1 Σ 3012 2991 0.993 20 20
ClO Monochlorine monoxide 1 Σ 843 854 1.012 21 21
ClF Chlorine monofluoride 1 Σ 778 783 1.007 22 22
Cl2 Chlorine diatomic 1 Σg 552 560 1.014 23 23
HCN Hydrogen cyanide 1 Σ 3440 3312 0.963 24 24
    2 Σ 2123 2089 0.984 24 25
    3 Π 723 712 0.984 24 26
H2O Water 1 A1 3842 3657 0.952 25 27
    2 A1 1667 1595 0.957 25 28
    3 B2 3945 3756 0.952 25 29
CO2 Carbon dioxide 1 Σg 1352 1333 0.986 26 30
    2 Σu 2400 2349 0.979 26 31
    3 Πu 667 667 1.000 26 32
N2O Nitrous oxide 1 Σ 2291 2282 0.996 27 33
    2 Σ 1305 1298 0.995 27 34
    3 Π 606 596 0.984 27 35
O3 Ozone 1 A1 1158 1110 0.959 28 36
    2 A1 720 705 0.980 28 37
    3 B2 1062 1042 0.982 28 38
H2S Hydrogen sulfide 1 A1 2732 2615 0.957 29 39
    2 A1 1211 1183 0.977 29 40
    3 B2 2749 2626 0.955 29 41
SO2 Sulfur dioxide 1 A1 1172 1151 0.982 30 42
    2 A1 520 518 0.996 30 43
    3 B2 1391 1362 0.979 30 44
CS2 Carbon disulfide 1 Σg 671 658 0.981 31 45
    2 Σu 1564 1535 0.981 31 46
    3 Πu 403 397 0.984 31 47
FNO Nitrosyl fluoride 1 A' 1856 1844 0.994 32 48
    2 A' 805 766 0.951 32 49
    3 A' 551 520 0.944 32 50
ClCN chlorocyanogen 1 Σ 2251 2216 0.984 33 51
    2 Σ 745 744 0.999 33 52
    3 Π 387 378 0.976 33 53
AlH3 aluminum trihydride 1 A1' 1945 1900 0.977 34 54
    2 A2" 717 698 0.973 34 55
    3 E' 1951 1883 0.965 34 56
    4 E' 796 783 0.984 34 57
C2H2 Acetylene 1 Σg 3506 3374 0.962 35 58
    2 Σg 2009 1974 0.983 35 59
    3 Σu 3415 3289 0.963 35 60
    4 Πg 587 612 1.042 35 61
    5 Πu 748 730 0.976 35 62
CCH2 vinylidene 1 A1 3134 3025 0.965 36 63
    2 A1 1670 1635 0.979 36 64
    3 A1 1227 1165 0.949 36 65
NH3 Ammonia 1 A1 3479 3337 0.959 37 66
    2 A1 1106 950 0.859 37 67
    3 E 3604 3444 0.956 37 68
    4 E 1689 1627 0.963 37 69
N2H2 trans-diazine 1 Ag 3268 3128 0.957 38 70
    2 Ag 1623 1583 0.976 38 71
    3 Ag 1564 1529 0.978 38 72
    4 Au 1331 1289 0.968 38 73
    5 Bu 3301 3120 0.945 38 74
    6 Bu 1352 1316 0.974 38 75
PH3 Phosphine 1 A1 2423 2323 0.959 39 76
    2 A1 1024 992 0.969 39 77
    3 E 2433 2328 0.957 39 78
    4 E 1148 1118 0.974 39 79
H2CO Formaldehyde 1 A1 2932 2782 0.949 40 80
    2 A1 1786 1746 0.977 40 81
    3 A1 1545 1500 0.971 40 82
    4 B1 1194 1167 0.977 40 83
    5 B2 2999 2843 0.948 40 84
    6 B2 1277 1249 0.978 40 85
H2O2 Hydrogen peroxide 1 A 3809 3599 0.945 41 86
    2 A 1439 1402 0.974 41 87
    3 A 916 877 0.958 41 88
    4 A 364 371 1.019 41 89
    5 B 3808 3608 0.948 41 90
    6 B 1326 1266 0.954 41 91
H2CS Thioformaldehyde 1 A1 3090 2971 0.961 42 92
    2 A1 1503 1456 0.969 42 93
    3 A1 1073 1059 0.987 42 94
    4 B1 1010 990 0.980 42 95
    5 B2 3181 3025 0.951 42 96
    6 B2 1005 991 0.986 42 97
BCl3 Borane, trichloro- 1 A1' 479 471 0.984 43 98
    2 A2" 465 460 0.990 43 99
    3 E' 975 956 0.980 43 100
    4 E' 258 243 0.942 43 101
CH4 Methane 1 A1 3040 2917 0.959 44 102
    2 E 1572 1534 0.976 44 103
    3 T2 3161 3019 0.955 44 104
    4 T2 1345 1306 0.971 44 105
SiH4 Silane 1 A1 2261 2187 0.967 45 106
    2 E 993 975 0.982 45 107
    3 T2 2269 2191 0.966 45 108
    4 T2 937 914 0.975 45 109
C2H4 Ethylene 1 Ag 3161 3026 0.957 46 110
    2 Ag 1676 1623 0.968 46 111
    3 Ag 1372 1342 0.979 46 112
    4 Au 1050 1023 0.974 46 113
    5 B1u 3145 2989 0.950 46 114
    6 B1u 1480 1444 0.975 46 115
    7 B2g 947 940 0.992 46 116
    8 B2u 3253 3105 0.955 46 117
    9 B2u 823 826 1.003 46 118
    10 B3g 3227 3086 0.956 46 119
    11 B3g 1244 1217 0.979 46 120
    12 B3u 969 949 0.979 46 121

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 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