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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
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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
CF Fluoromethylidyne 1 Σ 1324 1308 0.988 18 18
NF nitrogen fluoride 1 Σ 1174 1141 0.972 19 19
F2 Fluorine diatomic 1 Σg 933 917 0.983 20 20
NaF sodium fluoride 1 Σ 592 536 0.905 21 21
AlF Aluminum monofluoride 1 Σ 790 802 1.015 22 22
HCl Hydrogen chloride 1 Σ 3078 2991 0.972 23 23
LiCl lithium chloride 1 Σ 620 643 1.037 24 24
ClF Chlorine monofluoride 1 Σ 762 783 1.028 25 25
NaCl Sodium Chloride 1 Σ 352 365 1.036 26 26
Cl2 Chlorine diatomic 1 Σg 552 560 1.014 27 27
BeH2 beryllium dihydride 2 Σu 2274 2159 0.950 28 28
    3 Πu 738 698 0.945 28 29
MgH2 magnesium dihydride 2 Σu 1644 1572 0.956 29 30
    3 Πu 451 440 0.976 29 31
HCN Hydrogen cyanide 1 Σ 3482 3312 0.951 30 32
    2 Σ 2010 2089 1.039 30 33
    3 Π 723 712 0.985 30 34
H2O Water 1 A1 3850 3657 0.950 31 35
    2 A1 1678 1595 0.951 31 36
    3 B2 3970 3756 0.946 31 37
CO2 Carbon dioxide 1 Σg 1328 1333 1.004 32 38
    2 Σu 2437 2349 0.964 32 39
    3 Πu 648 667 1.030 32 40
N2O Nitrous oxide 1 Σ 2259 2282 1.010 33 41
    2 Σ 1292 1298 1.005 33 42
    3 Π 577 596 1.033 33 43
H2S Hydrogen sulfide 1 A1 2790 2615 0.937 34 44
    2 A1 1216 1183 0.973 34 45
    3 B2 2814 2626 0.933 34 46
SO2 Sulfur dioxide 1 A1 1052 1151 1.095 35 47
    2 A1 485 518 1.067 35 48
    3 B2 1263 1362 1.078 35 49
CS2 Carbon disulfide 1 Σg 675 658 0.975 36 50
    2 Σu 1623 1535 0.946 36 51
    3 Πu 397 397 1.001 36 52
CF2 Difluoromethylene 1 A1 1262 1225 0.971 37 53
    2 A1 671 667 0.994 37 54
    3 B2 1169 1114 0.953 37 55
FNO Nitrosyl fluoride 1 A' 1876 1844 0.983 38 56
    2 A' 766 766 1.000 38 57
    3 A' 490 520 1.062 38 58
HOCl hypochlorous acid 1 A' 3783 3609 0.954 39 59
    2 A' 1246 1239 0.994 39 60
    3 A' 736 724 0.984 39 61
BH3 boron trihydride 2 A2" 1174 1148 0.977 40 62
    3 E' 2738 2602 0.950 40 63
    4 E' 1231 1197 0.972 40 64
AlH3 aluminum trihydride 1 A1' 1955 1900 0.972 41 65
    2 A2" 736 698 0.949 41 66
    3 E' 1959 1883 0.961 41 67
    4 E' 811 783 0.966 41 68
C2H2 Acetylene 1 Σg 3536 3374 0.954 42 69
    2 Σg 1962 1974 1.006 42 70
    3 Σu 3452 3289 0.953 42 71
    4 Πg 564 612 1.084 42 72
    5 Πu 750 730 0.973 42 73
PH3 Phosphine 1 A1 2479 2323 0.937 43 74
    2 A1 1039 992 0.954 43 75
    3 E 2493 2328 0.934 43 76
    4 E 1164 1118 0.961 43 77
P4 Phosphorus tetramer 1 A1 610 601 0.985 44 78
    2 E 354 361 1.018 44 79
    3 T2 453 467 1.031 44 80
H2CO Formaldehyde 1 A1 2961 2782 0.939 45 81
    2 A1 1782 1746 0.980 45 82
    3 A1 1548 1500 0.969 45 83
    4 B1 1199 1167 0.973 45 84
    5 B2 3031 2843 0.938 45 85
    6 B2 1276 1249 0.979 45 86
H2O2 Hydrogen peroxide 1 A 3808 3599 0.945 46 87
    2 A 1442 1402 0.972 46 88
    3 A 921 877 0.953 46 89
    4 A 338 371 1.096 46 90
    5 B 3806 3608 0.948 46 91
    6 B 1306 1266 0.969 46 92
H2CS Thioformaldehyde 1 A1 3112 2971 0.955 47 93
    2 A1 1496 1456 0.973 47 94
    3 A1 1100 1059 0.963 47 95
    4 B1 1020 990 0.970 47 96
    5 B2 3216 3025 0.940 47 97
    6 B2 1011 991 0.980 47 98
H2S2 Disulfane 1 A 2745 2556 0.931 48 99
    2 A 906 882 0.974 48 100
    3 A 528 515 0.974 48 101
    4 A 431 417 0.969 48 102
    5 B 2748 2559 0.931 48 103
    6 B 907 878 0.968 48 104
BF3 Borane, trifluoro- 1 A1' 868 888 1.023 49 105
    2 A2" 711 691 0.971 49 106
    3 E' 1467 1449 0.988 49 107
    4 E' 482 480 0.995 49 108
AlF3 Aluminum trifluoride 1 A1' 670 690 1.030 50 109
    2 A2" 294 297 1.010 50 110
    3 E' 943 935 0.991 50 111
    4 E' 235 263 1.117 50 112
CH4 Methane 1 A1 3078 2917 0.948 51 113
    2 E 1567 1534 0.979 51 114
    3 T2 3231 3019 0.934 51 115
    4 T2 1340 1306 0.975 51 116
SiH4 Silane 1 A1 2282 2187 0.959 52 117
    2 E 1001 975 0.974 52 118
    3 T2 2291 2191 0.956 52 119
    4 T2 947 914 0.965 52 120
CH3Cl Methyl chloride 1 A1 3114 2966 0.952 53 121
    2 A1 1393 1355 0.973 53 122
    3 A1 777 732 0.942 53 123
    4 E 3237 3042 0.940 53 124
    5 E 1488 1455 0.977 53 125
    6 E 1040 1015 0.976 53 126
C2H4 Ethylene 1 Ag 3203 3026 0.945 54 127
    2 Ag 1687 1623 0.962 54 128
    3 Ag 1376 1342 0.975 54 129
    4 Au 1067 1023 0.959 54 130
    5 B1u 3184 2989 0.939 54 131
    6 B1u 1469 1444 0.983 54 132
    7 B2g 937 940 1.003 54 133
    8 B2u 3309 3105 0.938 54 134
    9 B2u 827 826 0.999 54 135
    10 B3g 3283 3086 0.940 54 136
    11 B3g 1238 1217 0.983 54 137
    12 B3u 974 949 0.975 54 138
CH2CCH2 allene 1 A1 3183 3015 0.947 55 139
    2 A1 1481 1443 0.974 55 140
    3 A1 1094 1073 0.980 55 141
    4 B1 886 865 0.977 55 142
    5 B2 3184 3007 0.944 55 143
    6 B2 2045 1957 0.957 55 144
    7 B2 1427 1398 0.980 55 145
    8 E 3285 3086 0.939 55 146
    9 E 1015 999 0.984 55 147
    10 E 846 841 0.994 55 148
    11 E 357 355 0.994 55 149
C2H4O Ethylene oxide 1 A1 3153 3006 0.953 56 150
    2 A1 1553 1467 0.945 56 151
    3 A1 1317 1267 0.962 56 152
    4 A1 1157 1146 0.990 56 153
    5 A1 910 857 0.941 56 154
    6 A2 3245 3063 0.944 56 155
    7 A2 1178 1050 0.892 56 156
    8 A2 1046 1020 0.975 56 157
    9 B1 3260 3065 0.940 56 158
    10 B1 1171 1146 0.979 56 159
    11 B1 824 797 0.967 56 160
    12 B2 3143 3006 0.956 56 161
    13 B2 1507 1459 0.968 56 162
    14 B2 1146 1159 1.012 56 163
    15 B2 860 824 0.958 56 164
C2H6 Ethane 1 A1g 3086 2954 0.957 57 165
    2 A1g 1432 1388 0.969 57 166
    3 A1g 1041 995 0.956 57 167
    4 A1u 334 289 0.865 57 168
    5 A2u 3084 2896 0.939 57 169
    6 A2u 1400 1379 0.985 57 170
    7 Eg 3170 2969 0.937 57 171
    8 Eg 1506 1468 0.975 57 172
    9 Eg 1225 1190 0.972 57 173
    10 Eu 3191 2985 0.935 57 174
    11 Eu 1506 1469 0.975 57 175
    12 Eu 825 822 0.997 57 176

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