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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2/cc-pCVDZ
Scale factor How many Source
Molecules Vibrations
0.956 ± 0.039 58 182 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1407 1405 0.999 1 1
Li2 Lithium diatomic 1 Σg 339 351 1.038 2 2
Na2 Sodium diatomic 1 Σg 155 159 1.029 3 3
BeH beryllium monohydride 1 Σ 2090 2061 0.986 4 4
C2 Carbon diatomic 1 Σg 1869 1855 0.992 5 5
SiH Silylidyne 1 Σ 2081 2043 0.982 6 6
CN Cyano radical 1 Σ 2844 2069 0.727 7 7
N2 Nitrogen diatomic 1 Σg 2172 2359 1.086 8 8
P2 Phosphorus diatomic 1 Σg 711 781 1.099 9 9
OH Hydroxyl radical 1 Σ 3789 3738 0.986 10 10
CO Carbon monoxide 1 Σ 2114 2170 1.027 11 11
MgO magnesium oxide 1 Σ 1068 785 0.735 12 12
SiO Silicon monoxide 1 Σ 1129 1242 1.100 13 13
SO Sulfur monoxide 1 Σ 1075 1151 1.070 14 14
S2 Sulfur diatomic 1 Σg 696 726 1.042 15 15
HF Hydrogen fluoride 1 Σ 4165 4138 0.994 16 16
LiF lithium fluoride 1 Σ 953 911 0.956 17 17
NF nitrogen fluoride 1 Σ 1174 1141 0.972 18 18
F2 Fluorine diatomic 1 Σg 933 917 0.983 19 19
NaF sodium fluoride 1 Σ 592 536 0.905 20 20
AlF Aluminum monofluoride 1 Σ 790 802 1.015 21 21
HCl Hydrogen chloride 1 Σ 3078 2991 0.972 22 22
LiCl lithium chloride 1 Σ 620 643 1.037 23 23
ClF Chlorine monofluoride 1 Σ 762 783 1.028 24 24
NaCl Sodium Chloride 1 Σ 352 365 1.036 25 25
Cl2 Chlorine diatomic 1 Σg 552 560 1.014 26 26
BeH2 beryllium dihydride 2 Σu 2274 2159 0.950 27 27
    3 Πu 738 698 0.945 27 28
MgH2 magnesium dihydride 2 Σu 1644 1572 0.956 28 29
    3 Πu 451 440 0.976 28 30
HCN Hydrogen cyanide 1 Σ 3482 3312 0.951 29 31
    2 Σ 2010 2089 1.039 29 32
    3 Π 723 712 0.985 29 33
H2O Water 1 A1 3850 3657 0.950 30 34
    2 A1 1678 1595 0.951 30 35
    3 B2 3970 3756 0.946 30 36
CO2 Carbon dioxide 1 Σg 1328 1333 1.004 31 37
    2 Σu 2437 2349 0.964 31 38
    3 Πu 648 667 1.030 31 39
N2O Nitrous oxide 1 Σ 2259 2282 1.010 32 40
    2 Σ 1292 1298 1.005 32 41
    3 Π 577 596 1.033 32 42
H2S Hydrogen sulfide 1 A1 2790 2615 0.937 33 43
    2 A1 1216 1183 0.973 33 44
    3 B2 2814 2626 0.933 33 45
SO2 Sulfur dioxide 1 A1 1052 1151 1.095 34 46
    2 A1 485 518 1.067 34 47
    3 B2 1263 1362 1.078 34 48
CS2 Carbon disulfide 1 Σg 675 658 0.975 35 49
    2 Σu 1623 1535 0.946 35 50
    3 Πu 397 397 1.001 35 51
CF2 Difluoromethylene 1 A1 1262 1225 0.971 36 52
    2 A1 671 667 0.994 36 53
    3 B2 1169 1114 0.953 36 54
FNO Nitrosyl fluoride 1 A' 1876 1844 0.983 37 55
    2 A' 766 766 1.000 37 56
    3 A' 490 520 1.062 37 57
HOCl hypochlorous acid 1 A' 3783 3609 0.954 38 58
    2 A' 1246 1239 0.994 38 59
    3 A' 736 724 0.984 38 60
BH3 boron trihydride 2 A2" 1174 1148 0.977 39 61
    3 E' 2738 2602 0.950 39 62
    4 E' 1231 1197 0.972 39 63
AlH3 aluminum trihydride 1 A1' 1955 1900 0.972 40 64
    2 A2" 736 698 0.949 40 65
    3 E' 1959 1883 0.961 40 66
    4 E' 811 783 0.966 40 67
C2H2 Acetylene 1 Σg 3536 3374 0.954 41 68
    2 Σg 1962 1974 1.006 41 69
    3 Σu 3452 3289 0.953 41 70
    4 Πg 564 612 1.084 41 71
    5 Πu 750 730 0.973 41 72
PH3 Phosphine 1 A1 2479 2323 0.937 42 73
    2 A1 1039 992 0.954 42 74
    3 E 2493 2328 0.934 42 75
    4 E 1164 1118 0.961 42 76
P4 Phosphorus tetramer 1 A1 610 601 0.985 43 77
    2 E 354 361 1.018 43 78
    3 T2 453 467 1.031 43 79
H2CO Formaldehyde 1 A1 2961 2782 0.939 44 80
    2 A1 1782 1746 0.980 44 81
    3 A1 1548 1500 0.969 44 82
    4 B1 1199 1167 0.973 44 83
    5 B2 3031 2843 0.938 44 84
    6 B2 1276 1249 0.979 44 85
H2O2 Hydrogen peroxide 1 A 3808 3599 0.945 45 86
    2 A 1442 1402 0.972 45 87
    3 A 921 877 0.953 45 88
    4 A 338 371 1.096 45 89
    5 B 3806 3608 0.948 45 90
    6 B 1306 1266 0.969 45 91
H2CS Thioformaldehyde 1 A1 3112 2971 0.955 46 92
    2 A1 1496 1456 0.973 46 93
    3 A1 1100 1059 0.963 46 94
    4 B1 1020 990 0.970 46 95
    5 B2 3216 3025 0.940 46 96
    6 B2 1011 991 0.980 46 97
H2S2 Disulfane 1 A 2745 2556 0.931 47 98
    2 A 906 882 0.974 47 99
    3 A 528 515 0.974 47 100
    4 A 431 417 0.969 47 101
    5 B 2748 2559 0.931 47 102
    6 B 907 878 0.968 47 103
BF3 Borane, trifluoro- 1 A1' 868 888 1.023 48 104
    2 A2" 711 691 0.971 48 105
    3 E' 1467 1449 0.988 48 106
    4 E' 482 480 0.995 48 107
AlF3 Aluminum trifluoride 1 A1' 670 690 1.030 49 108
    2 A2" 294 297 1.010 49 109
    3 E' 943 935 0.991 49 110
    4 E' 235 263 1.117 49 111
CH4 Methane 1 A1 3078 2917 0.948 50 112
    2 E 1567 1534 0.979 50 113
    3 T2 3231 3019 0.934 50 114
    4 T2 1340 1306 0.975 50 115
SiH4 Silane 1 A1 2282 2187 0.959 51 116
    2 E 1001 975 0.974 51 117
    3 T2 2291 2191 0.956 51 118
    4 T2 947 914 0.965 51 119
CH3Cl Methyl chloride 1 A1 3114 2966 0.952 52 120
    2 A1 1393 1355 0.973 52 121
    3 A1 777 732 0.942 52 122
    4 E 3237 3042 0.940 52 123
    5 E 1488 1455 0.977 52 124
    6 E 1040 1015 0.976 52 125
C2H4 Ethylene 1 Ag 3203 3026 0.945 53 126
    2 Ag 1687 1623 0.962 53 127
    3 Ag 1376 1342 0.975 53 128
    4 Au 1067 1023 0.959 53 129
    5 B1u 3184 2989 0.939 53 130
    6 B1u 1469 1444 0.983 53 131
    7 B2g 937 940 1.003 53 132
    8 B2u 3309 3105 0.938 53 133
    9 B2u 827 826 0.999 53 134
    10 B3g 3283 3086 0.940 53 135
    11 B3g 1238 1217 0.983 53 136
    12 B3u 974 949 0.975 53 137
CH2CCH2 allene 1 A1 3183 3015 0.947 54 138
    2 A1 1481 1443 0.974 54 139
    3 A1 1094 1073 0.980 54 140
    4 B1 886 865 0.977 54 141
    5 B2 3184 3007 0.944 54 142
    6 B2 2045 1957 0.957 54 143
    7 B2 1427 1398 0.980 54 144
    8 E 3285 3086 0.939 54 145
    9 E 1015 999 0.984 54 146
    10 E 846 841 0.994 54 147
    11 E 357 355 0.994 54 148
C2H4O Ethylene oxide 1 A1 3153 3006 0.953 55 149
    2 A1 1553 1467 0.945 55 150
    3 A1 1317 1267 0.962 55 151
    4 A1 1157 1146 0.990 55 152
    5 A1 910 857 0.941 55 153
    6 A2 3245 3063 0.944 55 154
    7 A2 1178 1050 0.892 55 155
    8 A2 1046 1020 0.975 55 156
    9 B1 3260 3065 0.940 55 157
    10 B1 1171 1146 0.979 55 158
    11 B1 824 797 0.967 55 159
    12 B2 3143 3006 0.956 55 160
    13 B2 1507 1459 0.968 55 161
    14 B2 1146 1159 1.012 55 162
    15 B2 860 824 0.958 55 163
C2H6 Ethane 1 A1g 3086 2954 0.957 56 164
    2 A1g 1432 1388 0.969 56 165
    3 A1g 1041 995 0.956 56 166
    4 A1u 334 289 0.865 56 167
    5 A2u 3084 2896 0.939 56 168
    6 A2u 1400 1379 0.985 56 169
    7 Eg 3170 2969 0.937 56 170
    8 Eg 1506 1468 0.975 56 171
    9 Eg 1225 1190 0.972 56 172
    10 Eu 3191 2985 0.935 56 173
    11 Eu 1506 1469 0.975 56 174
    12 Eu 825 822 0.997 56 175

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.

40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 80 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 40 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 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