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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at HF/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.908 ± 0.034 116 356 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4582 4161 0.908 1 1
LiH Lithium Hydride 1 Σ 1429 1360 0.951 2 2
Li2 Lithium diatomic 1 Σg 338 346 1.026 3 3
NaH sodium hydride 1 Σ 1164 1133 0.973 4 4
Na2 Sodium diatomic 1 Σg 155 158 1.015 5 5
BeH beryllium monohydride 1 Σ 2122 1987 0.936 6 6
MgH magnesium monohydride 1 Σ 1545 1432 0.927 7 7
BH Boron monohydride 1 Σ 2486 2269 0.913 8 8
AlH aluminum monohydride 1 Σ 1733 1625 0.938 9 9
CH Methylidyne 1 Σ 3032 2733 0.901 10 10
    1 Σ 3349     10 11
C2 Carbon diatomic 1 Σg 1904 1827 0.960 11 12
SiH Silylidyne 1 Σ 2128 1971 0.926 12 13
NH Imidogen 1 Σ 3512 3126 0.890 13 14
CN Cyano radical 1 Σ 2026 2042 1.008 14 15
N2 Nitrogen diatomic 1 Σg 2730 2330 0.854 15 16
    1 Σg 1943 1733 0.892 15 17
PH phosphorus monohydride 1 Σ 2495 2276 0.912 16 18
    1 Σ 2511 2319 0.924 16 19
PN Phosphorus mononitride 1 Σ 1592 1323 0.831 17 20
P2 Phosphorus diatomic 1 Σg 912 775 0.850 18 21
OH Hydroxyl radical 1 Σ 4042 3570 0.883 19 22
LiO lithium oxide 1 Σ 855 799 0.935 20 23
BeO beryllium oxide 1 Σ 1730 1435 0.829 21 24
BO boron monoxide 1 Σ 2082 1862 0.894 22 25
CO Carbon monoxide 1 Σ 2427 2143 0.883 23 26
    1 Σ 1793     23 27
NaO sodium monoxide 1 Σ 526     24 28
MgO magnesium oxide 1 Σ 817 775 0.949 25 29
SiO Silicon monoxide 1 Σ 1408 1230 0.874 26 30
HS Mercapto radical 1 Σ 2840 2599 0.915 27 31
BeS beryllium sulfide 1 Σ 1067 986 0.923 28 32
BS boron sulfide 1 Σ 1254 1167 0.931 29 33
CS carbon monosulfide 1 Σ 1422 1272 0.895 30 34
SO Sulfur monoxide 1 Σ 1341 1138 0.848 31 35
    1 Σ 1355 1054 0.778 31 36
MgS magnesium sulfide 1 Σ 550 523 0.952 32 37
AlS Aluminum sulfide 1 Σ 616 610 0.992 33 38
SiS silicon monosulfide 1 Σ 816 744 0.913 34 39
S2 Sulfur diatomic 1 Σg 818 720 0.880 35 40
HF Hydrogen fluoride 1 Σ 4477 3961 0.885 36 41
LiF lithium fluoride 1 Σ 945 896 0.948 37 42
BeF Beryllium monofluoride 1 Σ 1315     38 43
CF Fluoromethylidyne 1 Σ 1411 1286 0.911 39 44
NF nitrogen fluoride 1 Σ 1265 1123 0.888 40 45
F2 Fluorine diatomic 1 Σg 1264 894 0.707 41 46
NaF sodium fluoride 1 Σ 539 529 0.980 42 47
AlF Aluminum monofluoride 1 Σ 842 793 0.941 43 48
SiF silicon monofluoride 1 Σ 907 848 0.935 44 49
SF Monosulfur monofluoride 1 Σ 922 829 0.899 45 50
HCl Hydrogen chloride 1 Σ 3139 2886 0.919 46 51
LiCl lithium chloride 1 Σ 642 634 0.987 47 52
BeCl beryllium monochloride 1 Σ 846 847 1.000 48 53
BCl boron monochloride 1 Σ 852 829 0.973 49 54
CCl carbon monochloride 1 Σ 871 866 0.994 50 55
ClO Monochlorine monoxide 1 Σ 846 843 0.996 51 56
ClF Chlorine monofluoride 1 Σ 918 773 0.843 52 57
NaCl Sodium Chloride 1 Σ 356 361 1.015 53 58
AlCl Aluminum monochloride 1 Σ 475 478 1.005 54 59
SiCl Clorosilylidyne 1 Σ 528 531 1.007 55 60
SCl sulfur monochloride 1 Σ 594 577 0.972 56 61
Cl2 Chlorine diatomic 1 Σg 615 554 0.902 57 62
BeH2 beryllium dihydride 2 Σu 2288 2159 0.944 58 63
    3 Πu 744 698 0.938 58 64
MgH2 magnesium dihydride 2 Σu 1669 1572 0.942 59 65
    3 Πu 459 440 0.959 59 66
BH2 boron dihydride 2 A1 1103 954 0.865 60 67
AlH2 aluminum dihydride 1 A1 1933 1770 0.916 61 68
    2 A1 823 760 0.923 61 69
    3 B2 1949 1807 0.927 61 70
SiH2 silicon dihydride 1 A1 2157 1996 0.925 62 71
    2 A1 1104 999 0.905 62 72
    3 B2 2145 1993 0.929 62 73
NH2 Amino radical 1 A1 3602 3219 0.894 63 74
    2 A1 1640 1497 0.913 63 75
    3 B2 3689 3301 0.895 63 76
HCN Hydrogen cyanide 1 Σ 3605 3312 0.919 64 77
    2 Σ 2408 2089 0.867 64 78
    3 Π 878 712 0.811 64 79
HNC hydrogen isocyanide 1 Σ 4047 3653 0.903 65 80
    2 Σ 2286 2029 0.888 65 81
    3 Π 543 477 0.879 65 82
HCP Phosphaethyne 1 Σ 3514 3217 0.916 66 83
    2 Σ 1467 1278 0.871 66 84
    3 Π 827 674 0.815 66 85
HPO Hydrogen phosphorus oxide 1 A' 2303 2095 0.910 67 86
    2 A' 1391 1188 0.854 67 87
    3 A' 1100 986 0.896 67 88
H2O Water 1 A1 4130 3657 0.885 68 89
    2 A1 1751 1595 0.911 68 90
    3 B2 4230 3756 0.888 68 91
LiOH lithium hydroxide 1 Σ 4323 3688 0.853 69 92
    2 Σ 980 871 0.888 69 93
    3 Π 359 257 0.715 69 94
BeOH beryllium monohydroxide 2 A' 1326 1246 0.939 70 95
HBO Boron hydride oxide 1 Σ 2989 2850 0.954 71 96
    2 Σ 2001 1826 0.912 71 97
    3 Π 861 756 0.878 71 98
HCO Formyl radical 1 A' 2855 2434 0.853 72 99
    2 A' 2121 1868 0.881 72 100
    3 A' 1224 1081 0.883 72 101
HNO Nitrosyl hydride 1 A' 3306 2684 0.812 73 102
    2 A' 1940 1565 0.807 73 103
    3 A' 1711 1501 0.877 73 104
HO2 Hydroperoxy radical 1 A' 4060 3436 0.846 74 105
    2 A' 1608 1392 0.866 74 106
    3 A' 1264 1098 0.868 74 107
NaOH sodium hydroxide 1 Σ 4271 3637 0.851 75 108
    2 Σ 573 540 0.943 75 109
    3 Π 295 300 1.018 75 110
H2S Hydrogen sulfide 1 A1 2858 2615 0.915 76 111
    2 A1 1318 1183 0.898 76 112
    3 B2 2867 2626 0.916 76 113
HBS hydrogen boron sulfide 1 Σ 2935 2736 0.932 77 114
    2 Σ 1238 1172 0.947 77 115
HCF Fluoromethylene 1 A' 3010 2643 0.878 78 116
    2 A' 1542 1403 0.910 78 117
    3 A' 1324 1189 0.898 78 118
HOF Hypofluorous acid 1 A' 4106 3578 0.871 79 119
    2 A' 1597 1362 0.853 79 120
    3 A' 1180 893 0.757 79 121
HOCl hypochlorous acid 1 A' 4131 3609 0.874 80 122
    2 A' 1389 1239 0.892 80 123
    3 A' 870 724 0.833 80 124
BH3 boron trihydride 2 A2" 1222 1148 0.939 81 125
    3 E' 2750 2602 0.946 81 126
    4 E' 1293 1197 0.925 81 127
AlH3 aluminum trihydride 1 A1' 2012 1900 0.944 82 128
    2 A2" 757 698 0.922 82 129
    3 E' 2000 1883 0.941 82 130
    4 E' 847 783 0.925 82 131
C2H2 Acetylene 1 Σg 3664 3374 0.921 83 132
    2 Σg 2212 1974 0.893 83 133
    3 Σu 3554 3289 0.925 83 134
    4 Πg 811 612 0.755 83 135
    5 Πu 867 730 0.842 83 136
SiH3 Silyl radical 1 A1 2306 2136 0.926 84 137
    2 A1 884 728 0.824 84 138
    3 E 2320 2185 0.942 84 139
    4 E 1010 922 0.913 84 140
NH3 Ammonia 1 A1 3689 3337 0.905 85 141
    2 A1 1112 950 0.854 85 142
    3 E 3812 3444 0.903 85 143
    4 E 1790 1627 0.909 85 144
PH3 Phosphine 1 A1 2536 2323 0.916 86 145
    2 A1 1101 992 0.901 86 146
    3 E 2533 2328 0.919 86 147
    4 E 1235 1118 0.906 86 148
H2CO Formaldehyde 1 A1 3085 2782 0.902 87 149
    2 A1 1996 1746 0.875 87 150
    3 A1 1652 1500 0.908 87 151
    4 B1 1338 1167 0.872 87 152
    5 B2 3153 2843 0.902 87 153
    6 B2 1372 1249 0.910 87 154
H2O2 Hydrogen peroxide 1 A 4137 3599 0.870 88 155
    2 A 1610 1402 0.871 88 156
    3 A 1163 877 0.754 88 157
    4 A 416 371 0.891 88 158
    5 B 4136 3608 0.872 88 159
    6 B 1493 1266 0.848 88 160
H2CS Thioformaldehyde 1 A1 3240 2971 0.917 89 161
    2 A1 1622 1456 0.897 89 162
    3 A1 1173 1059 0.903 89 163
    4 B1 1156 990 0.856 89 164
    5 B2 3326 3025 0.909 89 165
    6 B2 1076 991 0.921 89 166
H2S2 Disulfane 1 A 2836 2556 0.901 90 167
    2 A 984 882 0.897 90 168
    3 A 562 515 0.915 90 169
    4 A 454 417 0.919 90 170
    5 B 2837 2559 0.902 90 171
    6 B 988 878 0.889 90 172
CH4 Methane 1 A1 3149 2917 0.926 91 173
    2 E 1667 1534 0.920 91 174
    3 T2 3247 3019 0.930 91 175
    4 T2 1454 1306 0.898 91 176
SiH4 Silane 1 A1 2335 2187 0.937 92 177
    2 E 1044 975 0.934 92 178
    3 T2 2321 2191 0.944 92 179
    4 T2 1010 914 0.905 92 180
CH2NH Methanimine 1 A' 3702 3263 0.881 93 181
    2 A' 3281 3024 0.922 93 182
    3 A' 3192 2914 0.913 93 183
    4 A' 1865 1638 0.878 93 184
    5 A' 1604 1452 0.905 93 185
    6 A' 1481 1344 0.908 93 186
    7 A' 1153 1058 0.918 93 187
    8 A" 1256 1127 0.898 93 188
    9 A" 1229 1061 0.863 93 189
NH2OH hydroxylamine 1 A' 4174 3650 0.874 94 190
    2 A' 3707 3294 0.889 94 191
    3 A' 1820 1605 0.881 94 192
    4 A' 1525 1353 0.888 94 193
    5 A' 1239 1115 0.901 94 194
    6 A' 1115 895 0.803 94 195
    7 A" 3786 3359 0.887 94 196
    8 A" 1463 1295 0.885 94 197
    9 A" 449 386 0.860 94 198
CH3F Methyl fluoride 1 A1 3182 2930 0.921 95 199
    2 A1 1618 1464 0.905 95 200
    3 A1 1166 1049 0.900 95 201
    4 E 3258 3006 0.923 95 202
    5 E 1620 1467 0.906 95 203
    6 E 1307 1182 0.904 95 204
SiH3F monofluorosilane 1 A1 2359 2206 0.935 96 205
    2 A1 1072 990 0.923 96 206
    3 A1 936 872 0.932 96 207
    4 E 2347 2196 0.936 96 208
    5 E 1044 956 0.916 96 209
    6 E 784 728 0.928 96 210
CH3Cl Methyl chloride 1 A1 3217 2966 0.922 97 211
    2 A1 1503 1355 0.902 97 212
    3 A1 770 732 0.951 97 213
    4 E 3314 3042 0.918 97 214
    5 E 1603 1455 0.907 97 215
    6 E 1116 1015 0.910 97 216
SiH3Cl chlorosilane 1 A1 2362 2201 0.932 98 217
    2 A1 1033 949 0.918 98 218
    3 A1 560 551 0.985 98 219
    4 E 2359 2195 0.931 98 220
    5 E 1036 954 0.921 98 221
    6 E 713 664 0.932 98 222
C2H4 Ethylene 1 Ag 3290 3026 0.920 99 223
    2 Ag 1818 1623 0.893 99 224
    3 Ag 1475 1342 0.910 99 225
    4 Au 1141 1023 0.896 99 226
    5 B1u 3270 2989 0.914 99 227
    6 B1u 1591 1444 0.907 99 228
    7 B2g 1107 940 0.849 99 229
    8 B2u 3371 3105 0.921 99 230
    9 B2u 891 826 0.927 99 231
    10 B3g 3342 3086 0.923 99 232
    11 B3g 1344 1217 0.905 99 233
    12 B3u 1085 949 0.875 99 234
N2H4 Hydrazine 1 A 3807 3398 0.892 100 235
    2 A 3717 3329 0.896 100 236
    3 A 1830 1642 0.897 100 237
    4 A 1442 1275 0.884 100 238
    5 A 1211 1076 0.889 100 239
    6 A 935 780 0.835 100 240
    7 A 470 377 0.801 100 241
    8 B 3813 3350 0.878 100 242
    9 B 3709 3314 0.893 100 243
    10 B 1815 1628 0.897 100 244
    11 B 1409 1275 0.905 100 245
    12 B 1057 966 0.914 100 246
CH3OH Methyl alcohol 1 A' 4178 3681 0.881 101 247
    2 A' 3246 3000 0.924 101 248
    3 A' 3141 2844 0.905 101 249
    4 A' 1631 1477 0.906 101 250
    5 A' 1610 1455 0.904 101 251
    6 A' 1481 1345 0.908 101 252
    7 A' 1171 1060 0.905 101 253
    8 A' 1154 1033 0.895 101 254
    9 A" 3184 2960 0.930 101 255
    10 A" 1621 1477 0.911 101 256
    11 A" 1281 1165 0.909 101 257
    12 A" 311 200 0.644 101 258
CH3SH Methanethiol 1 A' 3270 3000 0.917 102 259
    2 A' 3190 2931 0.919 102 260
    3 A' 2850 2597 0.911 102 261
    4 A' 1608 1475 0.917 102 262
    5 A' 1484 1335 0.899 102 263
    6 A' 1195 1074 0.899 102 264
    7 A' 856 803 0.938 102 265
    8 A' 764 708 0.927 102 266
    9 A" 3274 3000 0.916 102 267
    10 A" 1593 1430 0.898 102 268
    11 A" 1056 976 0.924 102 269
CH3NH2 methyl amine 1 A' 3727 3361 0.902 103 270
    2 A' 3193 2961 0.927 103 271
    3 A' 3118 2820 0.904 103 272
    4 A' 1796 1623 0.904 103 273
    5 A' 1618 1473 0.911 103 274
    6 A' 1582 1430 0.904 103 275
    7 A' 1269 1130 0.890 103 276
    8 A' 1134 1044 0.921 103 277
    9 A' 906 780 0.861 103 278
    10 A" 3803 3427 0.901 103 279
    11 A" 3225 2985 0.926 103 280
    12 A" 1635 1485 0.909 103 281
    13 A" 1457 1335 0.916 103 282
    14 A" 1041     103 283
    15 A" 318 268 0.842 103 284
B2H6 Diborane 1 Ag 2700 2530 0.937 104 285
    2 Ag 2241 2088 0.932 104 286
    3 Ag 1297 1183 0.912 104 287
    4 Ag 822 790 0.962 104 288
    5 Au 889 833 0.937 104 289
    6 B1g 2767 2596 0.938 104 290
    7 B1g 992 915 0.922 104 291
    8 B1u 2017 1930 0.957 104 292
    9 B1u 1061 973 0.916 104 293
    10 B2g 1902 1760 0.926 104 294
    11 B2g 901 860 0.954 104 295
    12 B2u 2783 2609 0.937 104 296
    13 B2u 1093 949 0.868 104 297
    14 B2u 408 369 0.902 104 298
    15 B3g 1160 1020 0.880 104 299
    16 B3u 2681 2520 0.940 104 300
    17 B3u 1787 1603 0.897 104 301
    18 B3u 1277 1172 0.918 104 302
C2H6 Ethane 1 A1g 3158 2954 0.935 105 303
    2 A1g 1549 1388 0.896 105 304
    3 A1g 1049 995 0.948 105 305
    4 A1u 328 289 0.881 105 306
    5 A2u 3152 2896 0.919 105 307
    6 A2u 1522 1379 0.906 105 308
    7 Eg 3194 2969 0.929 105 309
    8 Eg 1614 1468 0.909 105 310
    9 Eg 1324 1190 0.899 105 311
    10 Eu 3222 2985 0.927 105 312
    11 Eu 1619 1469 0.907 105 313
    12 Eu 881 822 0.933 105 314
CH3SiH3 methyl silane 1 A1 3152 2898 0.919 106 315
    2 A1 2314 2166 0.936 106 316
    3 A1 1409 1260 0.894 106 317
    4 A1 1033 940 0.910 106 318
    5 A1 725 700 0.966 106 319
    6 A2 210 187 0.892 106 320
    7 E 3221 2982 0.926 106 321
    8 E 2296 2169 0.945 106 322
    9 E 1575 1403 0.891 106 323
    10 E 1037 980 0.945 106 324
    11 E 952 868 0.912 106 325
    12 E 558 540 0.967 106 326
Si2H6 disilane 1 A1g 2316 2152 0.929 107 327
    2 A1g 1023 909 0.888 107 328
    3 A1g 442 434 0.982 107 329
    4 A1u 137 131 0.957 107 330
    5 A2u 2302 2154 0.936 107 331
    6 A2u 941 844 0.896 107 332
    7 Eg 2297 2155 0.938 107 333
    8 Eg 1020 929 0.911 107 334
    9 Eg 690 625 0.906 107 335
    10 Eu 2307 2179 0.944 107 336
    11 Eu 1035 940 0.908 107 337
    12 Eu 403 379 0.940 107 338

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.

40 200 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 150 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 50 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