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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.962 ± 0.027 76 147 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4519 4401 0.974 1 1
LiH Lithium Hydride 1 Σ 1426 1405 0.986 2 2
Li2 Lithium diatomic 1 Σg 343 351 1.023 3 3
Na2 Sodium diatomic 1 Σg 156 159 1.017 4 4
BeH beryllium monohydride 1 Σ 2115 2061 0.974 5 5
MgH magnesium monohydride 1 Σ 1561 1493 0.956 6 6
BH Boron monohydride 1 Σ 2437 2367 0.971 7 7
AlH aluminum monohydride 1 Σ 1725 1682 0.975 8 8
CH Methylidyne 1 Σ 2952 2861 0.969 9 9
    1 Σ 3213 3145 0.979 9 10
C2 Carbon diatomic 1 Σg 1887 1855 0.983 10 11
SiH Silylidyne 1 Σ 2104 2043 0.971 11 12
Si2 Silicon diatomic 1 Σg 522 511 0.978 12 13
NH Imidogen 1 Σ 3405 3283 0.964 13 14
    1 Σ 3426 3314 0.967 13 15
N2 Nitrogen diatomic 1 Σg 2205 2359 1.070 14 16
PH phosphorus monohydride 1 Σ 2438 2364 0.970 15 17
    1 Σ 2457 2415 0.983 15 18
CP Carbon monophosphide 1 Σ 1310 1240 0.946 16 19
PN Phosphorus mononitride 1 Σ 1200 1337 1.114 17 20
P2 Phosphorus diatomic 1 Σg 737 781 1.059 18 21
OH Hydroxyl radical 1 Σ 3823 3738 0.978 19 22
LiO lithium oxide 1 Σ 809 815 1.007 20 23
BeO beryllium oxide 1 Σ 1415 1457 1.030 21 24
BO boron monoxide 1 Σ 1918 1885 0.983 22 25
CO Carbon monoxide 1 Σ 2129 2170 1.019 23 26
NaO sodium monoxide 1 Σ 481 492 1.024 24 27
MgO magnesium oxide 1 Σ 1022 785 0.768 25 28
SiO Silicon monoxide 1 Σ 1198 1242 1.037 26 29
HS Mercapto radical 1 Σ 2767 2696 0.975 27 30
BeS beryllium sulfide 1 Σ 1001 998 0.997 28 31
BS boron sulfide 1 Σ 1217 1180 0.970 29 32
CS carbon monosulfide 1 Σ 1304 1285 0.985 30 33
SO Sulfur monoxide 1 Σ 1148 1151 1.002 31 34
MgS magnesium sulfide 1 Σ 562 529 0.941 32 35
AlS Aluminum sulfide 1 Σ 707 617 0.873 33 36
SiS silicon monosulfide 1 Σ 753 750 0.995 34 37
S2 Sulfur diatomic 1 Σg 724 726 1.003 35 38
HF Hydrogen fluoride 1 Σ 4159 4138 0.995 36 39
LiF lithium fluoride 1 Σ 898 911 1.014 37 40
BeF Beryllium monofluoride 1 Σ 1253 1247 0.995 38 41
CF Fluoromethylidyne 1 Σ 1331 1308 0.983 39 42
NF nitrogen fluoride 1 Σ 1181 1141 0.967 40 43
F2 Fluorine diatomic 1 Σg 1007 917 0.911 41 44
NaF sodium fluoride 1 Σ 531 536 1.008 42 45
MgF Magnesium monofluoride 1 Σ 712 712 0.999 43 46
AlF Aluminum monofluoride 1 Σ 795 802 1.009 44 47
SiF silicon monofluoride 1 Σ 853 857 1.005 45 48
PF phosphorus monofluoride 1 Σ 850 847 0.996 46 49
SF Monosulfur monofluoride 1 Σ 851 838 0.984 47 50
HCl Hydrogen chloride 1 Σ 3050 2991 0.980 48 51
LiCl lithium chloride 1 Σ 635 643 1.012 49 52
BeCl beryllium monochloride 1 Σ 846 847 1.001 50 53
BCl boron monochloride 1 Σ 857 840 0.980 51 54
CCl carbon monochloride 1 Σ 904 877 0.970 52 55
ClO Monochlorine monoxide 1 Σ 851 854 1.003 53 56
ClF Chlorine monofluoride 1 Σ 808 783 0.969 54 57
NaCl Sodium Chloride 1 Σ 352 365 1.036 55 58
MgCl magnesium monochloride 1 Σ 464 462 0.997 56 59
AlCl Aluminum monochloride 1 Σ 482 482 1.000 57 60
SiCl Clorosilylidyne 1 Σ 539 536 0.994 58 61
PCl phosphorus chloride 1 Σ 559 551 0.987 59 62
SCl sulfur monochloride 1 Σ 595 577 0.970 60 63
Cl2 Chlorine diatomic 1 Σg 583 560 0.961 61 64
BeH2 beryllium dihydride 2 Σu 2285 2159 0.945 62 65
    3 Πu 724 698 0.964 62 66
H2O Water 1 A1 3853 3657 0.949 63 67
    2 A1 1643 1595 0.971 63 68
    3 B2 3975 3756 0.945 63 69
CO2 Carbon dioxide 1 Σg 1335 1333 0.999 64 70
    2 Σu 2421 2349 0.970 64 71
    3 Πu 664 667 1.004 64 72
H2S Hydrogen sulfide 1 A1 2780 2615 0.941 65 73
    2 A1 1214 1183 0.975 65 74
    3 B2 2799 2626 0.938 65 75
SO2 Sulfur dioxide 1 A1 1123 1151 1.025 66 76
    2 A1 506 518 1.024 66 77
    3 B2 1340 1362 1.016 66 78
C2H2 Acetylene 1 Σg 3531 3374 0.956 67 79
    2 Σg 1978 1974 0.998 67 80
    3 Σu 3444 3289 0.955 67 81
    4 Πg 601 612 1.019 67 82
    5 Πu 752 730 0.971 67 83
NH3 Ammonia 1 A1 3518 3337 0.949 68 84
    2 A1 1063 950 0.893 68 85
    3 E 3663 3444 0.940 68 86
    4 E 1677 1627 0.970 68 87
P4 Phosphorus tetramer 1 A1 619 601 0.971 69 88
    2 E 370 361 0.974 69 89
    3 T2 468 467 0.997 69 90
H2CO Formaldehyde 1 A1 2975 2782 0.935 70 91
    2 A1 1769 1746 0.987 70 92
    3 A1 1548 1500 0.969 70 93
    4 B1 1206 1167 0.968 70 94
    5 B2 3051 2843 0.932 70 95
    6 B2 1277 1249 0.978 70 96
BF3 Borane, trifluoro- 1 A1' 892 888 0.995 71 97
    2 A2" 695 691 0.994 71 98
    3 E' 1471 1449 0.985 71 99
    4 E' 480 480 1.000 71 100
AlF3 Aluminum trifluoride 1 A1' 695 690 0.993 72 101
    2 A2" 297 297 1.000 72 102
    3 E' 960 935 0.974 72 103
    4 E' 247 263 1.065 72 104
CH4 Methane 1 A1 3077 2917 0.948 73 105
    2 E 1586 1534 0.968 73 106
    3 T2 3214 3019 0.939 73 107
    4 T2 1351 1306 0.967 73 108
C2H4 Ethylene 1 Ag 3197 3026 0.947 74 109
    2 Ag 1683 1623 0.964 74 110
    3 Ag 1383 1342 0.971 74 111
    4 Au 1076 1023 0.951 74 112
    5 B1u 3181 2989 0.940 74 113
    6 B1u 1482 1444 0.974 74 114
    7 B2g 964 940 0.975 74 115
    8 B2u 3296 3105 0.942 74 116
    9 B2u 828 826 0.998 74 117
    10 B3g 3271 3086 0.944 74 118
    11 B3g 1247 1217 0.976 74 119
    12 B3u 981 949 0.967 74 120
C2H6 Ethane 1 A1g 3081 2954 0.959 75 121
    2 A1g 1431 1388 0.970 75 122
    3 A1g 1029 995 0.967 75 123
    4 A1u 313 289 0.924 75 124
    5 A2u 3084 2896 0.939 75 125
    6 A2u 1412 1379 0.977 75 126
    7 Eg 3157 2969 0.940 75 127
    8 Eg 1523 1468 0.964 75 128
    9 Eg 1230 1190 0.968 75 129
    10 Eu 3179 2985 0.939 75 130
    11 Eu 1522 1469 0.965 75 131
    12 Eu 827 822 0.994 75 132
C3H5 Allyl radical 1 A1 3319 3114 0.938 76 133
    2 A1 3212 3048 0.949 76 134
    4 A1 1553 1488 0.958 76 135
    5 A1 1315 1245 0.947 76 136
    6 A1 1071 1066 0.996 76 137
    7 A1 434 427 0.984 76 138
    9 A2 599 549 0.916 76 139
    10 B1 1078 968 0.898 76 140
    11 B1 871 802 0.920 76 141
    12 B1 564 518 0.918 76 142
    13 B2 3317 3105 0.936 76 143
    14 B2 3203 3016 0.942 76 144
    15 B2 1514 1463 0.966 76 145
    16 B2 1427 1389 0.973 76 146
    17 B2 1133 1182 1.043 76 147

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