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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/6-311+G(3df,2p)
Scale factor How many Source
Molecules Vibrations
0.987 ± 0.024 65 85 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4411 4401 0.998 1 1
LiH Lithium Hydride 1 Σ 1384 1405 1.015 2 2
Li2 Lithium diatomic 1 Σg 342 351 1.027 3 3
NaH sodium hydride 1 Σ 1137 1172 1.031 4 4
Na2 Sodium diatomic 1 Σg 152 159 1.049 5 5
BeH beryllium monohydride 1 Σ 2031 2061 1.015 6 6
BH Boron monohydride 1 Σ 2347 2367 1.009 7 7
C2 Carbon diatomic 1 Σg 1846 1855 1.005 8 8
SiH Silylidyne 1 Σ 2029 2043 1.007 9 9
NH Imidogen 1 Σ 3289 3283 0.998 10 10
CN Cyano radical 1 Σ 2116 2069 0.978 11 11
N2 Nitrogen diatomic 1 Σg 2343 2359 1.007 12 12
PN Phosphorus mononitride 1 Σ 1335 1337 1.001 13 13
P2 Phosphorus diatomic 1 Σg 778 781 1.004 14 14
OH Hydroxyl radical 1 Σ 3753 3738 0.996 15 15
LiO lithium oxide 1 Σ 793 815 1.027 16 16
BeO beryllium oxide 1 Σ 1463 1457 0.996 17 17
BO boron monoxide 1 Σ 1887 1885 0.999 18 18
CO Carbon monoxide 1 Σ 2163 2170 1.003 19 19
NaO sodium monoxide 1 Σ 504 492 0.976 20 20
MgO magnesium oxide 1 Σ 780 785 1.007 21 21
SiO Silicon monoxide 1 Σ 1222 1242 1.016 22 22
HS Mercapto radical 1 Σ 2687 2696 1.004 23 23
BeS beryllium sulfide 1 Σ 978 998 1.021 24 24
BS boron sulfide 1 Σ 1177 1180 1.003 25 25
CS carbon monosulfide 1 Σ 1282 1285 1.003 26 26
SO Sulfur monoxide 1 Σ 1151 1151 1.000 27 27
MgS magnesium sulfide 1 Σ 519 529 1.018 28 28
AlS Aluminum sulfide 1 Σ 616 617 1.002 29 29
SiS silicon monosulfide 1 Σ 744 750 1.008 30 30
S2 Sulfur diatomic 1 Σg 720 726 1.008 31 31
HF Hydrogen fluoride 1 Σ 4167 4138 0.993 32 32
LiF lithium fluoride 1 Σ 892 911 1.020 33 33
BeF Beryllium monofluoride 1 Σ 1246 1247 1.001 34 34
CF Fluoromethylidyne 1 Σ 1310 1308 0.998 35 35
NF nitrogen fluoride 1 Σ 1154 1141 0.989 36 36
F2 Fluorine diatomic 1 Σg 894 917 1.026 37 37
NaF sodium fluoride 1 Σ 536 536 1.000 38 38
AlF Aluminum monofluoride 1 Σ 773 802 1.038 39 39
SiF silicon monofluoride 1 Σ 827 857 1.037 40 40
SF Monosulfur monofluoride 1 Σ 819 838 1.023 41 41
HCl Hydrogen chloride 1 Σ 2989 2991 1.001 42 42
LiCl lithium chloride 1 Σ 629 643 1.023 43 43
BeCl beryllium monochloride 1 Σ 839 847 1.009 44 44
BCl boron monochloride 1 Σ 843 840 0.997 45 45
CCl carbon monochloride 1 Σ 882 877 0.994 46 46
ClO Monochlorine monoxide 1 Σ 851 854 1.004 47 47
ClF Chlorine monofluoride 1 Σ 766 783 1.023 48 48
NaCl Sodium Chloride 1 Σ 352 365 1.037 49 49
SCl sulfur monochloride 1 Σ 569 577 1.014 50 50
Cl2 Chlorine diatomic 1 Σg 545 560 1.026 51 51
NH3 Ammonia 1 A1 3493 3337 0.955 52 52
    2 A1 1060 950 0.897 52 53
    3 E 3620 3444 0.951 52 54
    4 E 1676 1627 0.971 52 55
B2H6 Diborane 1 Ag 2619 2530 0.966 53 56
    2 Ag 2186 2088 0.955 53 57
    3 Ag 1208 1183 0.979 53 58
    4 Ag 817 790 0.966 53 59
    5 Au 854 833 0.976 53 60
    6 B1g 2697 2596 0.963 53 61
    7 B1g 941 915 0.973 53 62
    8 B1u 2011 1930 0.960 53 63
    9 B1u 994 973 0.978 53 64
    10 B2g 1893 1760 0.930 53 65
    11 B2g 894 860 0.962 53 66
    12 B2u 2711 2609 0.962 53 67
    13 B2u 975 949 0.973 53 68
    14 B2u 370 369 0.996 53 69
    15 B3g 1059 1020 0.964 53 70
    16 B3u 2604 2520 0.968 53 71
    17 B3u 1749 1603 0.916 53 72
    18 B3u 1197 1172 0.980 53 73

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 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