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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
CF Fluoromethylidyne 1 Σ 1326 1308 0.986 18 18
NF nitrogen fluoride 1 Σ 1175 1141 0.971 19 19
F2 Fluorine diatomic 1 Σg 933 917 0.982 20 20
NaF sodium fluoride 1 Σ 584 536 0.917 21 21
AlF Aluminum monofluoride 1 Σ 788 802 1.018 22 22
HCl Hydrogen chloride 1 Σ 3082 2991 0.971 23 23
LiCl lithium chloride 1 Σ 621 643 1.035 24 24
ClF Chlorine monofluoride 1 Σ 763 783 1.027 25 25
NaCl Sodium Chloride 1 Σ 353 365 1.032 26 26
Cl2 Chlorine diatomic 1 Σg 552 560 1.013 27 27
BeH2 beryllium dihydride 2 Σu 2274 2159 0.949 28 28
    3 Πu 740 698 0.944 28 29
MgH2 magnesium dihydride 2 Σu 1638 1572 0.960 29 30
    3 Πu 451 440 0.974 29 31
HCN Hydrogen cyanide 1 Σ 3487 3312 0.950 30 32
    2 Σ 2013 2089 1.038 30 33
    3 Π 725 712 0.983 30 34
H2O Water 1 A1 3853 3657 0.949 31 35
    2 A1 1679 1595 0.950 31 36
    3 B2 3973 3756 0.945 31 37
CO2 Carbon dioxide 1 Σg 1329 1333 1.003 32 38
    2 Σu 2441 2349 0.962 32 39
    3 Πu 649 667 1.028 32 40
N2O Nitrous oxide 1 Σ 2262 2282 1.009 33 41
    2 Σ 1294 1298 1.003 33 42
    3 Π 580 596 1.029 33 43
H2S Hydrogen sulfide 1 A1 2796 2615 0.935 34 44
    2 A1 1215 1183 0.973 34 45
    3 B2 2821 2626 0.931 34 46
SO2 Sulfur dioxide 1 A1 1053 1151 1.094 35 47
    2 A1 485 518 1.068 35 48
    3 B2 1264 1362 1.077 35 49
CS2 Carbon disulfide 1 Σg 677 658 0.972 36 50
    2 Σu 1628 1535 0.943 36 51
    3 Πu 402 397 0.988 36 52
CF2 Difluoromethylene 1 A1 1263 1225 0.970 37 53
    2 A1 672 667 0.993 37 54
    3 B2 1171 1114 0.952 37 55
FNO Nitrosyl fluoride 1 A' 1879 1844 0.981 38 56
    2 A' 767 766 0.999 38 57
    3 A' 490 520 1.062 38 58
HOCl hypochlorous acid 1 A' 3787 3609 0.953 39 59
    2 A' 1248 1239 0.993 39 60
    3 A' 737 724 0.983 39 61
BH3 boron trihydride 2 A2" 1175 1148 0.977 40 62
    3 E' 2742 2602 0.949 40 63
    4 E' 1232 1197 0.971 40 64
AlH3 aluminum trihydride 1 A1' 1950 1900 0.974 41 65
    2 A2" 736 698 0.948 41 66
    3 E' 1954 1883 0.963 41 67
    4 E' 812 783 0.965 41 68
C2H2 Acetylene 1 Σg 3541 3374 0.953 42 69
    2 Σg 1965 1974 1.004 42 70
    3 Σu 3456 3289 0.952 42 71
    4 Πg 565 612 1.082 42 72
    5 Πu 751 730 0.971 42 73
PH3 Phosphine 1 A1 2483 2323 0.936 43 74
    2 A1 1039 992 0.955 43 75
    3 E 2499 2328 0.931 43 76
    4 E 1163 1118 0.962 43 77
P4 Phosphorus tetramer 1 A1 611 601 0.983 44 78
    2 E 355 361 1.015 44 79
    3 T2 454 467 1.029 44 80
H2CO Formaldehyde 1 A1 2966 2782 0.938 45 81
    2 A1 1785 1746 0.978 45 82
    3 A1 1550 1500 0.968 45 83
    4 B1 1201 1167 0.972 45 84
    5 B2 3036 2843 0.936 45 85
    6 B2 1277 1249 0.978 45 86
H2O2 Hydrogen peroxide 1 A 3811 3599 0.944 46 87
    2 A 1443 1402 0.971 46 88
    3 A 922 877 0.951 46 89
    4 A 339 371 1.093 46 90
    5 B 3809 3608 0.947 46 91
    6 B 1307 1266 0.968 46 92
H2CS Thioformaldehyde 1 A1 3116 2971 0.953 47 93
    2 A1 1497 1456 0.972 47 94
    3 A1 1103 1059 0.960 47 95
    4 B1 1023 990 0.968 47 96
    5 B2 3221 3025 0.939 47 97
    6 B2 1012 991 0.980 47 98
H2S2 Disulfane 1 A 2751 2556 0.929 48 99
    2 A 906 882 0.973 48 100
    3 A 529 515 0.973 48 101
    4 A 431 417 0.968 48 102
    5 B 2754 2559 0.929 48 103
    6 B 908 878 0.967 48 104
BF3 Borane, trifluoro- 1 A1' 869 888 1.022 49 105
    2 A2" 713 691 0.970 49 106
    3 E' 1469 1449 0.986 49 107
    4 E' 483 480 0.993 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 0.992 50 111
    4 E' 235 263 1.117 50 112
CH4 Methane 1 A1 3083 2917 0.946 51 113
    2 E 1569 1534 0.978 51 114
    3 T2 3238 3019 0.932 51 115
    4 T2 1341 1306 0.974 51 116
SiH4 Silane 1 A1 2282 2187 0.958 52 117
    2 E 1001 975 0.974 52 118
    3 T2 2293 2191 0.955 52 119
    4 T2 945 914 0.967 52 120
CH3Cl Methyl chloride 1 A1 3119 2966 0.951 53 121
    2 A1 1394 1355 0.972 53 122
    3 A1 779 732 0.940 53 123
    4 E 3243 3042 0.938 53 124
    5 E 1490 1455 0.976 53 125
    6 E 1041 1015 0.975 53 126
C2H4 Ethylene 1 Ag 3208 3026 0.943 54 127
    2 Ag 1689 1623 0.961 54 128
    3 Ag 1378 1342 0.974 54 129
    4 Au 1068 1023 0.958 54 130
    5 B1u 3189 2989 0.937 54 131
    6 B1u 1470 1444 0.982 54 132
    7 B2g 939 940 1.001 54 133
    8 B2u 3314 3105 0.937 54 134
    9 B2u 828 826 0.997 54 135
    10 B3g 3288 3086 0.939 54 136
    11 B3g 1238 1217 0.983 54 137
    12 B3u 975 949 0.974 54 138
CH2CCH2 allene 1 A1 3188 3015 0.946 55 139
    2 A1 1482 1443 0.974 55 140
    3 A1 1096 1073 0.979 55 141
    4 B1 887 865 0.976 55 142
    5 B2 3189 3007 0.943 55 143
    6 B2 2050 1957 0.955 55 144
    7 B2 1428 1398 0.979 55 145
    8 E 3290 3086 0.938 55 146
    9 E 1015 999 0.984 55 147
    10 E 847 841 0.993 55 148
    11 E 359 355 0.988 55 149
C2H4O Ethylene oxide 1 A1 3158 3006 0.952 56 150
    2 A1 1555 1467 0.943 56 151
    3 A1 1319 1267 0.961 56 152
    4 A1 1158 1146 0.989 56 153
    5 A1 912 857 0.939 56 154
    6 A2 3250 3063 0.942 56 155
    7 A2 1178 1050 0.891 56 156
    8 A2 1048 1020 0.974 56 157
    9 B1 3265 3065 0.939 56 158
    10 B1 1173 1146 0.977 56 159
    11 B1 825 797 0.966 56 160
    12 B2 3148 3006 0.955 56 161
    13 B2 1509 1459 0.967 56 162
    14 B2 1147 1159 1.011 56 163
    15 B2 863 824 0.955 56 164
C2H6 Ethane 1 A1g 3091 2954 0.956 57 165
    2 A1g 1433 1388 0.968 57 166
    3 A1g 1044 995 0.953 57 167
    4 A1u 335 289 0.864 57 168
    5 A2u 3089 2896 0.938 57 169
    6 A2u 1401 1379 0.984 57 170
    7 Eg 3176 2969 0.935 57 171
    8 Eg 1508 1468 0.974 57 172
    9 Eg 1226 1190 0.971 57 173
    10 Eu 3197 2985 0.934 57 174
    11 Eu 1508 1469 0.974 57 175
    12 Eu 826 822 0.995 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