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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD/6-311G*
Scale factor How many Source
Molecules Vibrations
0.954 ± 0.109 110 321 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4268 4161 0.975 1 1
LiH Lithium Hydride 1 Σ 1369 1360 0.993 2 2
Li2 Lithium diatomic 1 Σg 348 346 0.996 3 3
NaH sodium hydride 1 Σ 1116 1133 1.015 4 4
Na2 Sodium diatomic 1 Σg 153 158 1.029 5 5
BeH beryllium monohydride 1 Σ 1996 1987 0.996 6 6
MgH magnesium monohydride 1 Σ 1425 1432 1.005 7 7
BH Boron monohydride 1 Σ 2313 2269 0.981 8 8
AlH aluminum monohydride 1 Σ 1666 1625 0.976 9 9
CH Methylidyne 1 Σ 2825 2733 0.967 10 10
C2 Carbon diatomic 1 Σg 1864 1827 0.981 11 11
Si2 Silicon diatomic 1 Σg 508 507 0.998 12 12
NH Imidogen 1 Σ 3250 3126 0.962 13 13
CN Cyano radical 1 Σ 2135 2042 0.957 14 14
N2 Nitrogen diatomic 1 Σg 1658 2330 1.405 15 15
    1 Σg 1791 1733 0.968 15 16
PH phosphorus monohydride 1 Σ 2277 2276 1.000 16 17
CP Carbon monophosphide 1 Σ 1276 1226 0.961 17 18
PN Phosphorus mononitride 1 Σ 1386 1323 0.955 18 19
P2 Phosphorus diatomic 1 Σg 797 775 0.973 19 20
OH Hydroxyl radical 1 Σ 3702 3570 0.964 20 21
LiO lithium oxide 1 Σ 911 799 0.877 21 22
BeO beryllium oxide 1 Σ 1544 1435 0.929 22 23
BO boron monoxide 1 Σ 1935 1862 0.962 23 24
CO Carbon monoxide 1 Σ 2232 2143 0.960 24 25
NaO sodium monoxide 1 Σ 561     25 26
MgO magnesium oxide 1 Σ 721 775 1.075 26 27
SiO Silicon monoxide 1 Σ 1286 1230 0.956 27 28
HS Mercapto radical 1 Σ 2583 2599 1.006 28 29
BeS beryllium sulfide 1 Σ 1017 986 0.969 29 30
BS boron sulfide 1 Σ 1208 1167 0.966 30 31
CS carbon monosulfide 1 Σ 1337 1272 0.952 31 32
SO Sulfur monoxide 1 Σ 1145 1138 0.994 32 33
    1 Σ 1099 1054 0.960 32 34
MgS magnesium sulfide 1 Σ 513 523 1.020 33 35
AlS Aluminum sulfide 1 Σ 612 610 0.998 34 36
SiS silicon monosulfide 1 Σ 769 744 0.968 35 37
S2 Sulfur diatomic 1 Σg 705 720 1.021 36 38
HF Hydrogen fluoride 1 Σ 4085 3961 0.970 37 39
LiF lithium fluoride 1 Σ 964 896 0.929 38 40
BeF Beryllium monofluoride 1 Σ 1242     39 41
CF Fluoromethylidyne 1 Σ 1337 1286 0.962 40 42
NF nitrogen fluoride 1 Σ 1178 1123 0.953 41 43
F2 Fluorine diatomic 1 Σg 886 894 1.009 42 44
NaF sodium fluoride 1 Σ 576 529 0.917 43 45
MgF Magnesium monofluoride 1 Σ 725     44 46
AlF Aluminum monofluoride 1 Σ 821 793 0.966 45 47
SiF silicon monofluoride 1 Σ 861 848 0.985 46 48
PF phosphorus monofluoride 1 Σ 825 838 1.016 47 49
SF Monosulfur monofluoride 1 Σ 791 829 1.047 48 50
HCl Hydrogen chloride 1 Σ 2887 2886 1.000 49 51
LiCl lithium chloride 1 Σ 654 634 0.969 50 52
BeCl beryllium monochloride 1 Σ 859 847 0.985 51 53
BCl boron monochloride 1 Σ 865 829 0.959 52 54
CCl carbon monochloride 1 Σ 878 866 0.986 53 55
ClO Monochlorine monoxide 1 Σ 775 843 1.088 54 56
ClF Chlorine monofluoride 1 Σ 724 773 1.069 55 57
NaCl Sodium Chloride 1 Σ 364 361 0.992 56 58
MgCl magnesium monochloride 1 Σ 464     57 59
SiCl Clorosilylidyne 1 Σ 524 531 1.015 58 60
PCl phosphorus chloride 1 Σ 521 547 1.051 59 61
SCl sulfur monochloride 1 Σ 536 577 1.077 60 62
Cl2 Chlorine diatomic 1 Σg 523 554 1.060 61 63
BeH2 beryllium dihydride 2 Σu 2222 2159 0.972 62 64
    3 Πu 715 698 0.976 62 65
MgH2 magnesium dihydride 2 Σu 1597 1572 0.984 63 66
    3 Πu 450 440 0.978 63 67
BH2 boron dihydride 2 A1 1004 954 0.949 64 68
AlH2 aluminum dihydride 1 A1 1835 1770 0.964 65 69
    2 A1 760 760 1.000 65 70
    3 B2 1875 1807 0.964 65 71
SiH2 silicon dihydride 1 A1 2018 1996 0.989 66 72
    2 A1 1028 999 0.972 66 73
    3 B2 2015 1993 0.989 66 74
HCN Hydrogen cyanide 1 Σ 3455 3312 0.958 67 75
    2 Σ 2162 2089 0.966 67 76
    3 Π 743 712 0.958 67 77
PH2 Phosphino radical 1 A1 2322 2310 0.995 68 78
    2 A1 1153 1102 0.956 68 79
HCP Phosphaethyne 1 Σ 3351 3217 0.960 69 80
    2 Σ 1330 1278 0.961 69 81
    3 Π 681 674 0.990 69 82
HPO Hydrogen phosphorus oxide 1 A' 2110 2095 0.993 70 83
    2 A' 1214 1188 0.978 70 84
    3 A' 1038 986 0.950 70 85
H2O Water 1 A1 3838 3657 0.953 71 86
    2 A1 1753 1595 0.910 71 87
    3 B2 3958 3756 0.949 71 88
BeOH beryllium monohydroxide 2 A' 1296 1246 0.961 72 89
HBO Boron hydride oxide 1 Σ 2878 2850 0.990 73 90
    2 Σ 1876 1826 0.973 73 91
    3 Π 782 756 0.967 73 92
HCO Formyl radical 1 A' 2668 2434 0.913 74 93
    2 A' 1952 1868 0.957 74 94
    3 A' 1144 1081 0.945 74 95
HNO Nitrosyl hydride 1 A' 2969 2684 0.904 75 96
    2 A' 1674 1565 0.935 75 97
    3 A' 1622 1501 0.925 75 98
HO2 Hydroperoxy radical 1 A' 3674 3436 0.935 76 99
    2 A' 1520 1392 0.916 76 100
    3 A' 1180 1098 0.930 76 101
NaOH sodium hydroxide 1 Σ 3939 3637 0.923 77 102
    2 Σ 606 540 0.891 77 103
    3 Π 226 300 1.329 77 104
H2S Hydrogen sulfide 1 A1 2619 2615 0.998 78 105
    2 A1 1256 1183 0.942 78 106
    3 B2 2639 2626 0.995 78 107
HBS hydrogen boron sulfide 1 Σ 2806 2736 0.975 79 108
    2 Σ 1208 1172 0.970 79 109
HCF Fluoromethylene 1 A' 2803 2643 0.943 80 110
    2 A' 1482 1403 0.947 80 111
    3 A' 1248 1189 0.952 80 112
HOF Hypofluorous acid 1 A' 3783 3578 0.946 81 113
    2 A' 1463 1362 0.931 81 114
    3 A' 938 893 0.952 81 115
HOCl hypochlorous acid 1 A' 3804 3609 0.949 82 116
    2 A' 1330 1239 0.931 82 117
    3 A' 704 724 1.029 82 118
BH3 boron trihydride 2 A2" 1147 1148 1.001 83 119
    3 E' 2665 2602 0.976 83 120
    4 E' 1192 1197 1.004 83 121
AlH3 aluminum trihydride 1 A1' 1930 1900 0.984 84 122
    2 A2" 711 698 0.982 84 123
    3 E' 1942 1883 0.970 84 124
    4 E' 785 783 0.998 84 125
C2H2 Acetylene 1 Σg 3514 3374 0.960 85 126
    2 Σg 2026 1974 0.975 85 127
    3 Σu 3414 3289 0.963 85 128
    4 Πg 430 612 1.424 85 129
    5 Πu 745 730 0.980 85 130
SiH3 Silyl radical 1 A1 2195 2136 0.973 86 131
    2 A1 768 728 0.947 86 132
    3 E 2227 2185 0.981 86 133
    4 E 936 922 0.985 86 134
NH3 Ammonia 1 A1 3501 3337 0.953 87 135
    2 A1 1180 950 0.805 87 136
    3 E 3632 3444 0.948 87 137
    4 E 1770 1627 0.919 87 138
PH3 Phosphine 1 A1 2357 2323 0.985 88 139
    2 A1 1057 992 0.938 88 140
    3 E 2366 2328 0.984 88 141
    4 E 1161 1118 0.963 88 142
H2CO Formaldehyde 1 A1 2943 2782 0.945 89 143
    2 A1 1826 1746 0.956 89 144
    3 A1 1565 1500 0.958 89 145
    4 B1 1196 1167 0.976 89 146
    5 B2 3012 2843 0.944 89 147
    6 B2 1293 1249 0.966 89 148
H2O2 Hydrogen peroxide 1 A 3819 3599 0.942 90 149
    2 A 1534 1402 0.914 90 150
    3 A 962 877 0.912 90 151
    4 A 336 371 1.106 90 152
    5 B 3821 3608 0.944 90 153
    6 B 1370 1266 0.924 90 154
H2CS Thioformaldehyde 1 A1 3096 2971 0.959 91 155
    2 A1 1539 1456 0.945 91 156
    3 A1 1100 1059 0.963 91 157
    4 B1 1026 990 0.965 91 158
    5 B2 3186 3025 0.949 91 159
    6 B2 1041 991 0.952 91 160
H2S2 Disulfane 1 A 2591 2556 0.986 92 161
    2 A 925 882 0.953 92 162
    3 A 500 515 1.028 92 163
    4 A 434 417 0.961 92 164
    5 B 2591 2559 0.987 92 165
    6 B 923 878 0.951 92 166
CH4 Methane 1 A1 3037 2917 0.961 93 167
    2 E 1587 1534 0.967 93 168
    3 T2 3155 3019 0.957 93 169
    4 T2 1379 1306 0.947 93 170
SiH4 Silane 1 A1 2225 2187 0.983 94 171
    2 E 972 975 1.003 94 172
    3 T2 2230 2191 0.982 94 173
    4 T2 925 914 0.988 94 174
CH2NH Methanimine 1 A' 3459 3263 0.943 95 175
    2 A' 3164 3024 0.956 95 176
    3 A' 3057 2914 0.953 95 177
    4 A' 1714 1638 0.956 95 178
    5 A' 1509 1452 0.962 95 179
    6 A' 1425 1344 0.943 95 180
    7 A' 1102 1058 0.960 95 181
    8 A" 1186 1127 0.950 95 182
    9 A" 1087 1061 0.975 95 183
CH3F Methyl fluoride 1 A1 3054 2930 0.960 96 184
    2 A1 1535 1464 0.954 96 185
    3 A1 1104 1049 0.950 96 186
    4 E 3142 3006 0.957 96 187
    5 E 1530 1467 0.959 96 188
    6 E 1223 1182 0.966 96 189
SiH3F monofluorosilane 1 A1 2258 2206 0.977 97 190
    2 A1 1032 990 0.959 97 191
    3 A1 880 872 0.991 97 192
    4 E 2262 2196 0.971 97 193
    6 E 967 956 0.988 97 194
    8 E 751 728 0.969 97 195
CH3Cl Methyl chloride 1 A1 3088 2966 0.960 98 196
    2 A1 1444 1355 0.938 98 197
    3 A1 761 732 0.962 98 198
    4 E 3188 3042 0.954 98 199
    5 E 1510 1455 0.963 98 200
    6 E 1068 1015 0.950 98 201
SiH3Cl chlorosilane 1 A1 2255 2201 0.976 99 202
    2 A1 972 949 0.976 99 203
    3 A1 550 551 1.001 99 204
    4 E 2266 2195 0.969 99 205
    5 E 961 954 0.993 99 206
    6 E 684 664 0.971 99 207
C2H4 Ethylene 1 Ag 3159 3026 0.958 100 208
    2 Ag 1697 1623 0.956 100 209
    3 Ag 1383 1342 0.971 100 210
    4 Au 1051 1023 0.974 100 211
    5 B1u 3141 2989 0.952 100 212
    6 B1u 1489 1444 0.969 100 213
    7 B2g 918 940 1.023 100 214
    8 B2u 3246 3105 0.957 100 215
    9 B2u 839 826 0.984 100 216
    10 B3g 3220 3086 0.958 100 217
    11 B3g 1251 1217 0.973 100 218
    12 B3u 963 949 0.985 100 219
N2H4 Hydrazine 1 A 3606 3398 0.942 101 220
    2 A 3503 3329 0.950 101 221
    3 A 1777 1642 0.924 101 222
    4 A 1398 1275 0.912 101 223
    5 A 1169 1076 0.920 101 224
    6 A 921 780 0.847 101 225
    7 A 447 377 0.842 101 226
    8 B 3612 3350 0.928 101 227
    9 B 3490 3314 0.950 101 228
    10 B 1761 1628 0.924 101 229
    11 B 1353 1275 0.942 101 230
    12 B 1089 966 0.887 101 231
CH3OH Methyl alcohol 1 A' 3860 3681 0.954 102 232
    2 A' 3143 3000 0.954 102 233
    3 A' 3010 2844 0.945 102 234
    4 A' 1545 1477 0.956 102 235
    5 A' 1521 1455 0.957 102 236
    6 A' 1427 1345 0.942 102 237
    7 A' 1109 1060 0.956 102 238
    8 A' 1095 1033 0.943 102 239
    9 A" 3063 2960 0.966 102 240
    10 A" 1530 1477 0.966 102 241
    11 A" 1195 1165 0.975 102 242
    12 A" 360 200 0.555 102 243
CH3SH Methanethiol 1 A' 3156 3000 0.951 103 244
    2 A' 3067 2931 0.956 103 245
    3 A' 2616 2597 0.993 103 246
    4 A' 1518 1475 0.972 103 247
    5 A' 1425 1335 0.937 103 248
    6 A' 1133 1074 0.948 103 249
    7 A' 819 803 0.980 103 250
    8 A' 739 708 0.958 103 251
    9 A" 3155 3000 0.951 103 252
    10 A" 1506 1430 0.949 103 253
    11 A" 1015 976 0.961 103 254
CH3NH2 methyl amine 1 A' 3524 3361 0.954 104 255
    2 A' 3085 2961 0.960 104 256
    3 A' 2993 2820 0.942 104 257
    4 A' 1752 1623 0.926 104 258
    5 A' 1530 1473 0.963 104 259
    6 A' 1494 1430 0.957 104 260
    7 A' 1213 1130 0.932 104 261
    8 A' 1088 1044 0.960 104 262
    9 A' 921 780 0.847 104 263
    10 A" 3605 3427 0.951 104 264
    11 A" 3123 2985 0.956 104 265
    12 A" 1549 1485 0.959 104 266
    13 A" 1394 1335 0.958 104 267
    14 A" 994     104 268
    15 A" 336 268 0.799 104 269
C2H6 Ethane 1 A1g 3044 2954 0.970 105 270
    2 A1g 1463 1388 0.949 105 271
    3 A1g 1028 995 0.968 105 272
    4 A1u 316 289 0.914 105 273
    5 A2u 3041 2896 0.952 105 274
    6 A2u 1440 1379 0.958 105 275
    7 Eg 3101 2969 0.958 105 276
    8 Eg 1533 1468 0.957 105 277
    9 Eg 1245 1190 0.956 105 278
    10 Eu 3123 2985 0.956 105 279
    11 Eu 1537 1469 0.956 105 280
    12 Eu 832 822 0.988 105 281
CH3SiH3 methyl silane 1 A1 3041 2898 0.953 106 282
    2 A1 2213 2166 0.979 106 283
    3 A1 1355 1260 0.930 106 284
    4 A1 953 940 0.986 106 285
    5 A1 713 700 0.982 106 286
    6 A2 181 187 1.031 106 287
    7 E 3120 2982 0.956 106 288
    8 E 2211 2169 0.981 106 289
    9 E 1500 1403 0.935 106 290
    10 E 963 980 1.018 106 291
    11 E 915 868 0.949 106 292
    12 E 529 540 1.020 106 293
Si2H6 disilane 1 A1g 2207 2152 0.975 107 294
    2 A1g 941 909 0.966 107 295
    3 A1g 444 434 0.979 107 296
    4 A1u 143 131 0.917 107 297
    5 A2u 2197 2154 0.981 107 298
    6 A2u 866 844 0.975 107 299
    7 Eg 2205 2155 0.977 107 300
    8 Eg 940 929 0.988 107 301
    9 Eg 652 625 0.959 107 302
    10 Eu 2213 2179 0.984 107 303
    11 Eu 956 940 0.983 107 304
    12 Eu 393 379 0.966 107 305

How do we calculate the scaling factor?

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.

40 180 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 160 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 120 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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