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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2=FULL/cc-pCVDZ
Scale factor How many Source
Molecules Vibrations
0.955 ± 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 341 351 1.030 2 2
Na2 Sodium diatomic 1 Σg 157 159 1.014 3 3
BeH beryllium monohydride 1 Σ 2090 2061 0.986 4 4
C2 Carbon diatomic 1 Σg 1872 1855 0.991 5 5
SiH Silylidyne 1 Σ 2080 2043 0.982 6 6
CN Cyano radical 1 Σ 2848 2069 0.726 7 7
N2 Nitrogen diatomic 1 Σg 2175 2359 1.084 8 8
P2 Phosphorus diatomic 1 Σg 713 781 1.095 9 9
OH Hydroxyl radical 1 Σ 3792 3738 0.986 10 10
CO Carbon monoxide 1 Σ 2116 2170 1.025 11 11
MgO magnesium oxide 1 Σ 1058 785 0.742 12 12
SiO Silicon monoxide 1 Σ 1128 1242 1.101 13 13
SO Sulfur monoxide 1 Σ 1076 1151 1.069 14 14
S2 Sulfur diatomic 1 Σg 698 726 1.040 15 15
HF Hydrogen fluoride 1 Σ 4167 4138 0.993 16 16
LiF lithium fluoride 1 Σ 954 911 0.954 17 17
NF nitrogen fluoride 1 Σ 1175 1141 0.971 18 18
F2 Fluorine diatomic 1 Σg 933 917 0.982 19 19
NaF sodium fluoride 1 Σ 584 536 0.917 20 20
AlF Aluminum monofluoride 1 Σ 788 802 1.018 21 21
HCl Hydrogen chloride 1 Σ 3082 2991 0.971 22 22
LiCl lithium chloride 1 Σ 621 643 1.035 23 23
ClF Chlorine monofluoride 1 Σ 764 783 1.026 24 24
NaCl Sodium Chloride 1 Σ 353 365 1.032 25 25
Cl2 Chlorine diatomic 1 Σg 552 560 1.013 26 26
BeH2 beryllium dihydride 2 Σu 2274 2159 0.949 27 27
    3 Πu 740 698 0.944 27 28
MgH2 magnesium dihydride 2 Σu 1638 1572 0.960 28 29
    3 Πu 451 440 0.974 28 30
HCN Hydrogen cyanide 1 Σ 3487 3312 0.950 29 31
    2 Σ 2013 2089 1.038 29 32
    3 Π 725 712 0.983 29 33
H2O Water 1 A1 3853 3657 0.949 30 34
    2 A1 1679 1595 0.950 30 35
    3 B2 3973 3756 0.945 30 36
CO2 Carbon dioxide 1 Σg 1329 1333 1.003 31 37
    2 Σu 2441 2349 0.962 31 38
    3 Πu 649 667 1.028 31 39
N2O Nitrous oxide 1 Σ 2262 2282 1.009 32 40
    2 Σ 1294 1298 1.003 32 41
    3 Π 580 596 1.029 32 42
H2S Hydrogen sulfide 1 A1 2796 2615 0.935 33 43
    2 A1 1215 1183 0.973 33 44
    3 B2 2821 2626 0.931 33 45
SO2 Sulfur dioxide 1 A1 1053 1151 1.094 34 46
    2 A1 485 518 1.068 34 47
    3 B2 1264 1362 1.077 34 48
CS2 Carbon disulfide 1 Σg 677 658 0.972 35 49
    2 Σu 1628 1535 0.943 35 50
    3 Πu 402 397 0.988 35 51
CF2 Difluoromethylene 1 A1 1263 1225 0.970 36 52
    2 A1 672 667 0.993 36 53
    3 B2 1171 1114 0.952 36 54
FNO Nitrosyl fluoride 1 A' 1879 1844 0.981 37 55
    2 A' 767 766 0.999 37 56
    3 A' 490 520 1.062 37 57
HOCl hypochlorous acid 1 A' 3787 3609 0.953 38 58
    2 A' 1248 1239 0.993 38 59
    3 A' 737 724 0.983 38 60
BH3 boron trihydride 2 A2" 1175 1148 0.977 39 61
    3 E' 2742 2602 0.949 39 62
    4 E' 1232 1197 0.971 39 63
AlH3 aluminum trihydride 1 A1' 1950 1900 0.974 40 64
    2 A2" 736 698 0.948 40 65
    3 E' 1954 1883 0.963 40 66
    4 E' 812 783 0.965 40 67
C2H2 Acetylene 1 Σg 3541 3374 0.953 41 68
    2 Σg 1965 1974 1.004 41 69
    3 Σu 3456 3289 0.952 41 70
    4 Πg 565 612 1.082 41 71
    5 Πu 751 730 0.971 41 72
PH3 Phosphine 1 A1 2483 2323 0.936 42 73
    2 A1 1039 992 0.955 42 74
    3 E 2499 2328 0.931 42 75
    4 E 1163 1118 0.962 42 76
P4 Phosphorus tetramer 1 A1 611 601 0.983 43 77
    2 E 355 361 1.015 43 78
    3 T2 454 467 1.029 43 79
H2CO Formaldehyde 1 A1 2966 2782 0.938 44 80
    2 A1 1785 1746 0.978 44 81
    3 A1 1550 1500 0.968 44 82
    4 B1 1201 1167 0.972 44 83
    5 B2 3036 2843 0.936 44 84
    6 B2 1277 1249 0.978 44 85
H2O2 Hydrogen peroxide 1 A 3811 3599 0.944 45 86
    2 A 1443 1402 0.971 45 87
    3 A 922 877 0.951 45 88
    4 A 339 371 1.093 45 89
    5 B 3809 3608 0.947 45 90
    6 B 1307 1266 0.968 45 91
H2CS Thioformaldehyde 1 A1 3116 2971 0.953 46 92
    2 A1 1497 1456 0.972 46 93
    3 A1 1103 1059 0.960 46 94
    4 B1 1023 990 0.968 46 95
    5 B2 3221 3025 0.939 46 96
    6 B2 1012 991 0.980 46 97
H2S2 Disulfane 1 A 2751 2556 0.929 47 98
    2 A 906 882 0.973 47 99
    3 A 529 515 0.973 47 100
    4 A 431 417 0.968 47 101
    5 B 2754 2559 0.929 47 102
    6 B 908 878 0.967 47 103
BF3 Borane, trifluoro- 1 A1' 869 888 1.022 48 104
    2 A2" 713 691 0.970 48 105
    3 E' 1469 1449 0.986 48 106
    4 E' 483 480 0.993 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 0.992 49 110
    4 E' 235 263 1.117 49 111
CH4 Methane 1 A1 3083 2917 0.946 50 112
    2 E 1569 1534 0.978 50 113
    3 T2 3238 3019 0.932 50 114
    4 T2 1341 1306 0.974 50 115
SiH4 Silane 1 A1 2282 2187 0.958 51 116
    2 E 1001 975 0.974 51 117
    3 T2 2293 2191 0.955 51 118
    4 T2 945 914 0.967 51 119
CH3Cl Methyl chloride 1 A1 3119 2966 0.951 52 120
    2 A1 1394 1355 0.972 52 121
    3 A1 779 732 0.940 52 122
    4 E 3243 3042 0.938 52 123
    5 E 1490 1455 0.976 52 124
    6 E 1041 1015 0.975 52 125
C2H4 Ethylene 1 Ag 3208 3026 0.943 53 126
    2 Ag 1689 1623 0.961 53 127
    3 Ag 1378 1342 0.974 53 128
    4 Au 1068 1023 0.958 53 129
    5 B1u 3189 2989 0.937 53 130
    6 B1u 1470 1444 0.982 53 131
    7 B2g 939 940 1.001 53 132
    8 B2u 3314 3105 0.937 53 133
    9 B2u 828 826 0.997 53 134
    10 B3g 3288 3086 0.939 53 135
    11 B3g 1238 1217 0.983 53 136
    12 B3u 975 949 0.974 53 137
CH2CCH2 allene 1 A1 3188 3015 0.946 54 138
    2 A1 1482 1443 0.974 54 139
    3 A1 1096 1073 0.979 54 140
    4 B1 887 865 0.976 54 141
    5 B2 3189 3007 0.943 54 142
    6 B2 2050 1957 0.955 54 143
    7 B2 1428 1398 0.979 54 144
    8 E 3290 3086 0.938 54 145
    9 E 1015 999 0.984 54 146
    10 E 847 841 0.993 54 147
    11 E 359 355 0.988 54 148
C2H4O Ethylene oxide 1 A1 3158 3006 0.952 55 149
    2 A1 1555 1467 0.943 55 150
    3 A1 1319 1267 0.961 55 151
    4 A1 1158 1146 0.989 55 152
    5 A1 912 857 0.939 55 153
    6 A2 3250 3063 0.942 55 154
    7 A2 1178 1050 0.891 55 155
    8 A2 1048 1020 0.974 55 156
    9 B1 3265 3065 0.939 55 157
    10 B1 1173 1146 0.977 55 158
    11 B1 825 797 0.966 55 159
    12 B2 3148 3006 0.955 55 160
    13 B2 1509 1459 0.967 55 161
    14 B2 1147 1159 1.011 55 162
    15 B2 863 824 0.955 55 163
C2H6 Ethane 1 A1g 3091 2954 0.956 56 164
    2 A1g 1433 1388 0.968 56 165
    3 A1g 1044 995 0.953 56 166
    4 A1u 335 289 0.864 56 167
    5 A2u 3089 2896 0.938 56 168
    6 A2u 1401 1379 0.984 56 169
    7 Eg 3176 2969 0.935 56 170
    8 Eg 1508 1468 0.974 56 171
    9 Eg 1226 1190 0.971 56 172
    10 Eu 3197 2985 0.934 56 173
    11 Eu 1508 1469 0.974 56 174
    12 Eu 826 822 0.995 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