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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at HF/cc-pCVTZ
Scale factor How many Source
Molecules Vibrations
0.913 ± 0.032 49 165 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1428 1405 0.984 1 1
Li2 Lithium diatomic 1 Σg 338 351 1.040 2 2
NaH sodium hydride 1 Σ 1179 1172 0.994 3 3
Na2 Sodium diatomic 1 Σg 156 159 1.019 4 4
BeH beryllium monohydride 1 Σ 2117 2061 0.974 5 5
C2 Carbon diatomic 1 Σg 1905 1855 0.974 6 6
SiH Silylidyne 1 Σ 2121 2043 0.963 7 7
CN Cyano radical 1 Σ 2025 2069 1.022 8 8
N2 Nitrogen diatomic 1 Σg 2730 2359 0.864 9 9
P2 Phosphorus diatomic 1 Σg 914 781 0.854 10 10
OH Hydroxyl radical 1 Σ 4032 3738 0.927 11 11
LiO lithium oxide 1 Σ 853 815 0.955 12 12
MgO magnesium oxide 1 Σ 819 785 0.959 13 13
SiO Silicon monoxide 1 Σ 1409 1242 0.881 14 14
HS Mercapto radical 1 Σ 2838 2696 0.950 15 15
S2 Sulfur diatomic 1 Σg 821 726 0.884 16 16
HF Hydrogen fluoride 1 Σ 4481 4138 0.924 17 17
LiF lithium fluoride 1 Σ 936 911 0.973 18 18
NF nitrogen fluoride 1 Σ 1269 1141 0.899 19 19
NaF sodium fluoride 1 Σ 555 536 0.965 20 20
AlF Aluminum monofluoride 1 Σ 828 802 0.969 21 21
SF Monosulfur monofluoride 1 Σ 925 838 0.906 22 22
HCl Hydrogen chloride 1 Σ 3143 2991 0.952 23 23
ClF Chlorine monofluoride 1 Σ 918 783 0.853 24 24
NaCl Sodium Chloride 1 Σ 358 365 1.018 25 25
BeH2 beryllium dihydride 2 Σu 2283 2159 0.946 26 26
    3 Πu 744 698 0.938 26 27
MgH2 magnesium dihydride 2 Σu 1668 1572 0.943 27 28
    3 Πu 455 440 0.968 27 29
HO2 Hydroperoxy radical 1 A' 4055 3436 0.847 28 30
    2 A' 1605 1392 0.867 28 31
    3 A' 1260 1098 0.871 28 32
N2O Nitrous oxide 1 Σ 2604 2282 0.876 29 33
    2 Σ 1387 1298 0.936 29 34
    3 Π 722 596 0.826 29 35
H2S Hydrogen sulfide 1 A1 2858 2615 0.915 30 36
    2 A1 1319 1183 0.897 30 37
    3 B2 2867 2626 0.916 30 38
CS2 Carbon disulfide 1 Σg 723 658 0.910 31 39
    2 Σu 1580 1535 0.971 31 40
    3 Πu 457 397 0.868 31 41
CF2 Difluoromethylene 1 A1 1386 1225 0.884 32 42
    2 A1 743 667 0.897 32 43
    3 B2 1287 1114 0.866 32 44
FNO Nitrosyl fluoride 1 A' 2098 1844 0.879 33 45
    2 A' 952 766 0.804 33 46
    3 A' 710 520 0.733 33 47
BH3 boron trihydride 2 A2" 1219 1148 0.941 34 48
    3 E' 2753 2602 0.945 34 49
    4 E' 1292 1197 0.927 34 50
AlH3 aluminum trihydride 1 A1' 2003 1900 0.948 35 51
    2 A2" 754 698 0.926 35 52
    3 E' 1992 1883 0.945 35 53
    4 E' 842 783 0.931 35 54
SiH3 Silyl radical 1 A1 2299 2136 0.929 36 55
    2 A1 884 728 0.823 36 56
    3 E 2315 2185 0.944 36 57
    4 E 1009 922 0.914 36 58
PH3 Phosphine 1 A1 2534 2323 0.917 37 59
    2 A1 1104 992 0.898 37 60
    3 E 2532 2328 0.919 37 61
    4 E 1236 1118 0.905 37 62
H2CS Thioformaldehyde 1 A1 3237 2971 0.918 38 63
    2 A1 1621 1456 0.898 38 64
    3 A1 1175 1059 0.901 38 65
    4 B1 1156 990 0.857 38 66
    5 B2 3323 3025 0.910 38 67
    6 B2 1075 991 0.922 38 68
H2S2 Disulfane 1 A 2835 2556 0.901 39 69
    2 A 984 882 0.896 39 70
    3 A 564 515 0.913 39 71
    4 A 461 417 0.906 39 72
    5 B 2837 2559 0.902 39 73
    6 B 989 878 0.888 39 74
BF3 Borane, trifluoro- 1 A1' 953 888 0.932 40 75
    2 A2" 740 691 0.933 40 76
    3 E' 1566 1449 0.925 40 77
    4 E' 514 480 0.934 40 78
AlF3 Aluminum trifluoride 1 A1' 736 690 0.938 41 79
    2 A2" 314 297 0.947 41 80
    3 E' 1010 935 0.925 41 81
    4 E' 259 263 1.014 41 82
ClF3 Chlorine trifluoride 1 A1 942 752 0.798 42 83
    2 A1 636 529 0.832 42 84
    3 A1 413 328 0.795 42 85
    4 B1 390 328 0.842 42 86
    5 B2 752 702 0.934 42 87
    6 B2 530 442 0.835 42 88
SiH4 Silane 1 A1 2329 2187 0.939 43 89
    2 E 1043 975 0.935 43 90
    3 T2 2316 2191 0.946 43 91
    4 T2 1009 914 0.906 43 92
C2H4 Ethylene 1 Ag 3289 3026 0.920 44 93
    2 Ag 1820 1623 0.892 44 94
    3 Ag 1475 1342 0.910 44 95
    4 Au 1143 1023 0.895 44 96
    5 B1u 3268 2989 0.915 44 97
    6 B1u 1589 1444 0.908 44 98
    7 B2g 1106 940 0.850 44 99
    8 B2u 3369 3105 0.922 44 100
    9 B2u 891 826 0.927 44 101
    10 B3g 3340 3086 0.924 44 102
    11 B3g 1343 1217 0.906 44 103
    12 B3u 1085 949 0.875 44 104
B2Cl4 Diboron tetrachloride 1 A1 1180 1122 0.951 45 105
    2 A1 416 401 0.964 45 106
    3 A1 180 176 0.978 45 107
    5 B2 753 728 0.966 45 108
    6 B2 305 289 0.949 45 109
    7 E 948 917 0.967 45 110
    8 E 528 512 0.970 45 111
    9 E 107 104 0.969 45 112
CH2CCH2 allene 1 A1 3280 3015 0.919 46 113
    2 A1 1606 1443 0.898 46 114
    3 A1 1175 1073 0.913 46 115
    4 B1 943 865 0.917 46 116
    5 B2 3277 3007 0.918 46 117
    6 B2 2176 1957 0.899 46 118
    7 B2 1544 1398 0.906 46 119
    8 E 3357 3086 0.919 46 120
    9 E 1109 999 0.901 46 121
    10 E 996 841 0.844 46 122
    11 E 411 355 0.865 46 123
C2H4O Ethylene oxide 1 A1 3252 3006 0.924 47 124
    2 A1 1679 1467 0.874 47 125
    3 A1 1415 1267 0.896 47 126
    4 A1 1291 1146 0.888 47 127
    5 A1 979 857 0.876 47 128
    6 A2 3321 3063 0.922 47 129
    7 A2 1275 1050 0.824 47 130
    8 A2 1150 1020 0.887 47 131
    9 B1 3338 3065 0.918 47 132
    10 B1 1284 1146 0.893 47 133
    11 B1 876 797 0.910 47 134
    12 B2 3240 3006 0.928 47 135
    13 B2 1629 1459 0.896 47 136
    14 B2 1293 1159 0.897 47 137
    15 B2 967 824 0.853 47 138
H2SO4 Sulfuric acid 1 A 4096 3563 0.870 48 139
    2 A 1366 1216 0.890 48 140
    3 A 1252 1136 0.907 48 141
    4 A 978 831 0.850 48 142
    5 A 630 548 0.870 48 143
    6 A 489 422 0.862 48 144
    7 A 427 379 0.886 48 145
    8 A 280 224 0.800 48 146
    9 B 4091 3567 0.872 48 147
    10 B 1613 1452 0.901 48 148
    11 B 1275 1157 0.907 48 149
    12 B 1027 882 0.859 48 150
    13 B 640 558 0.871 48 151
    14 B 565 506 0.896 48 152
    15 B 356 288 0.809 48 153
C2H6 Ethane 1 A1g 3158 2954 0.936 49 154
    2 A1g 1548 1388 0.897 49 155
    3 A1g 1049 995 0.949 49 156
    4 A1u 327 289 0.883 49 157
    5 A2u 3152 2896 0.919 49 158
    6 A2u 1522 1379 0.906 49 159
    7 Eg 3194 2969 0.929 49 160
    8 Eg 1614 1468 0.909 49 161
    9 Eg 1323 1190 0.899 49 162
    10 Eu 3222 2985 0.927 49 163
    11 Eu 1619 1469 0.908 49 164
    12 Eu 880 822 0.934 49 165

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