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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at HF/aug-cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.909 ± 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 1427 1360 0.953 2 2
Li2 Lithium diatomic 1 Σg 337 346 1.026 3 3
NaH sodium hydride 1 Σ 1175 1133 0.964 4 4
Na2 Sodium diatomic 1 Σg 155 158 1.015 5 5
BeH beryllium monohydride 1 Σ 2124 1987 0.935 6 6
MgH magnesium monohydride 1 Σ 1544 1432 0.928 7 7
BH Boron monohydride 1 Σ 2488 2269 0.912 8 8
AlH aluminum monohydride 1 Σ 1733 1625 0.938 9 9
CH Methylidyne 1 Σ 3034 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 3513 3126 0.890 13 14
CN Cyano radical 1 Σ 2025 2042 1.009 14 15
N2 Nitrogen diatomic 1 Σg 2729 2330 0.854 15 16
    1 Σg 1940 1733 0.894 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 1591 1323 0.832 17 20
P2 Phosphorus diatomic 1 Σg 912 775 0.850 18 21
OH Hydroxyl radical 1 Σ 4041 3570 0.883 19 22
LiO lithium oxide 1 Σ 849 799 0.941 20 23
BeO beryllium oxide 1 Σ 1724 1435 0.832 21 24
BO boron monoxide 1 Σ 2081 1862 0.895 22 25
CO Carbon monoxide 1 Σ 2426 2143 0.883 23 26
    1 Σ 1795     23 27
NaO sodium monoxide 1 Σ 503     24 28
MgO magnesium oxide 1 Σ 818 775 0.948 25 29
SiO Silicon monoxide 1 Σ 1405 1230 0.875 26 30
HS Mercapto radical 1 Σ 2841 2599 0.915 27 31
BeS beryllium sulfide 1 Σ 1065 986 0.925 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 1339 1138 0.850 31 35
    1 Σ 1354 1054 0.778 31 36
MgS magnesium sulfide 1 Σ 549 523 0.953 32 37
AlS Aluminum sulfide 1 Σ 615 610 0.992 33 38
SiS silicon monosulfide 1 Σ 815 744 0.913 34 39
S2 Sulfur diatomic 1 Σg 817 720 0.881 35 40
HF Hydrogen fluoride 1 Σ 4472 3961 0.886 36 41
LiF lithium fluoride 1 Σ 942 896 0.951 37 42
BeF Beryllium monofluoride 1 Σ 1312     38 43
CF Fluoromethylidyne 1 Σ 1409 1286 0.912 39 44
NF nitrogen fluoride 1 Σ 1265 1123 0.888 40 45
F2 Fluorine diatomic 1 Σg 1266 894 0.706 41 46
NaF sodium fluoride 1 Σ 542 529 0.976 42 47
AlF Aluminum monofluoride 1 Σ 838 793 0.946 43 48
SiF silicon monofluoride 1 Σ 904 848 0.938 44 49
SF Monosulfur monofluoride 1 Σ 920 829 0.900 45 50
HCl Hydrogen chloride 1 Σ 3138 2886 0.920 46 51
LiCl lithium chloride 1 Σ 641 634 0.989 47 52
BeCl beryllium monochloride 1 Σ 846 847 1.001 48 53
BCl boron monochloride 1 Σ 852 829 0.974 49 54
CCl carbon monochloride 1 Σ 872 866 0.993 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 1.014 53 58
AlCl Aluminum monochloride 1 Σ 474 478 1.007 54 59
SiCl Clorosilylidyne 1 Σ 527 531 1.008 55 60
SCl sulfur monochloride 1 Σ 594 577 0.971 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 1668 1572 0.942 59 65
    3 Πu 459 440 0.958 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 822 760 0.924 61 69
    3 B2 1950 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 3604 3219 0.893 63 74
    2 A1 1637 1497 0.915 63 75
    3 B2 3692 3301 0.894 63 76
HCN Hydrogen cyanide 1 Σ 3606 3312 0.919 64 77
    2 Σ 2407 2089 0.868 64 78
    3 Π 877 712 0.811 64 79
HNC hydrogen isocyanide 1 Σ 4046 3653 0.903 65 80
    2 Σ 2284 2029 0.888 65 81
    3 Π 540 477 0.883 65 82
HCP Phosphaethyne 1 Σ 3513 3217 0.916 66 83
    2 Σ 1466 1278 0.872 66 84
    3 Π 827 674 0.815 66 85
HPO Hydrogen phosphorus oxide 1 A' 2305 2095 0.909 67 86
    2 A' 1389 1188 0.855 67 87
    3 A' 1100 986 0.896 67 88
H2O Water 1 A1 4129 3657 0.886 68 89
    2 A1 1748 1595 0.913 68 90
    3 B2 4229 3756 0.888 68 91
LiOH lithium hydroxide 1 Σ 4321 3688 0.853 69 92
    2 Σ 971 871 0.896 69 93
    3 Π 357 257 0.718 69 94
BeOH beryllium monohydroxide 2 A' 1318 1246 0.945 70 95
HBO Boron hydride oxide 1 Σ 2988 2850 0.954 71 96
    2 Σ 1999 1826 0.913 71 97
    3 Π 860 756 0.879 71 98
HCO Formyl radical 1 A' 2859 2434 0.851 72 99
    2 A' 2118 1868 0.882 72 100
    3 A' 1223 1081 0.884 72 101
HNO Nitrosyl hydride 1 A' 3309 2684 0.811 73 102
    2 A' 1939 1565 0.807 73 103
    3 A' 1709 1501 0.878 73 104
HO2 Hydroperoxy radical 1 A' 4058 3436 0.847 74 105
    2 A' 1606 1392 0.867 74 106
    3 A' 1266 1098 0.867 74 107
NaOH sodium hydroxide 1 Σ 4270 3637 0.852 75 108
    2 Σ 566 540 0.955 75 109
    3 Π 308 300 0.973 75 110
H2S Hydrogen sulfide 1 A1 2858 2615 0.915 76 111
    2 A1 1317 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 1237 1172 0.947 77 115
HCF Fluoromethylene 1 A' 3011 2643 0.878 78 116
    2 A' 1539 1403 0.912 78 117
    3 A' 1322 1189 0.899 78 118
HOF Hypofluorous acid 1 A' 4103 3578 0.872 79 119
    2 A' 1597 1362 0.853 79 120
    3 A' 1181 893 0.757 79 121
HOCl hypochlorous acid 1 A' 4130 3609 0.874 80 122
    2 A' 1386 1239 0.894 80 123
    3 A' 871 724 0.832 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' 2015 1900 0.943 82 128
    2 A2" 756 698 0.923 82 129
    3 E' 2003 1883 0.940 82 130
    4 E' 846 783 0.926 82 131
C2H2 Acetylene 1 Σg 3664 3374 0.921 83 132
    2 Σg 2210 1974 0.893 83 133
    3 Σu 3554 3289 0.925 83 134
    4 Πg 812 612 0.754 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 3691 3337 0.904 85 141
    2 A1 1095 950 0.868 85 142
    3 E 3816 3444 0.903 85 143
    4 E 1786 1627 0.911 85 144
PH3 Phosphine 1 A1 2536 2323 0.916 86 145
    2 A1 1100 992 0.902 86 146
    3 E 2533 2328 0.919 86 147
    4 E 1234 1118 0.906 86 148
H2CO Formaldehyde 1 A1 3085 2782 0.902 87 149
    2 A1 1994 1746 0.876 87 150
    3 A1 1650 1500 0.909 87 151
    4 B1 1337 1167 0.873 87 152
    5 B2 3154 2843 0.901 87 153
    6 B2 1371 1249 0.911 87 154
H2O2 Hydrogen peroxide 1 A 4135 3599 0.870 88 155
    2 A 1609 1402 0.871 88 156
    3 A 1163 877 0.754 88 157
    4 A 413 371 0.899 88 158
    5 B 4135 3608 0.873 88 159
    6 B 1492 1266 0.849 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 453 417 0.922 90 170
    5 B 2836 2559 0.902 90 171
    6 B 988 878 0.889 90 172
CH4 Methane 1 A1 3148 2917 0.926 91 173
    2 E 1667 1534 0.920 91 174
    3 T2 3246 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' 3705 3263 0.881 93 181
    2 A' 3282 3024 0.921 93 182
    3 A' 3192 2914 0.913 93 183
    4 A' 1863 1638 0.879 93 184
    5 A' 1604 1452 0.905 93 185
    6 A' 1480 1344 0.908 93 186
    7 A' 1153 1058 0.918 93 187
    8 A" 1253 1127 0.900 93 188
    9 A" 1228 1061 0.864 93 189
NH2OH hydroxylamine 1 A' 4173 3650 0.875 94 190
    2 A' 3708 3294 0.888 94 191
    3 A' 1820 1605 0.882 94 192
    4 A' 1522 1353 0.889 94 193
    5 A' 1236 1115 0.902 94 194
    6 A' 1114 895 0.803 94 195
    7 A" 3788 3359 0.887 94 196
    8 A" 1463 1295 0.885 94 197
    9 A" 450 386 0.858 94 198
CH3F Methyl fluoride 1 A1 3182 2930 0.921 95 199
    2 A1 1616 1464 0.906 95 200
    3 A1 1163 1049 0.902 95 201
    4 E 3259 3006 0.922 95 202
    5 E 1619 1467 0.906 95 203
    6 E 1306 1182 0.905 95 204
SiH3F monofluorosilane 1 A1 2359 2206 0.935 96 205
    2 A1 1071 990 0.925 96 206
    3 A1 934 872 0.934 96 207
    4 E 2347 2196 0.936 96 208
    5 E 1043 956 0.916 96 209
    6 E 783 728 0.929 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 0.950 97 213
    4 E 3314 3042 0.918 97 214
    5 E 1603 1455 0.908 97 215
    6 E 1116 1015 0.910 97 216
SiH3Cl chlorosilane 1 A1 2362 2201 0.932 98 217
    2 A1 1033 949 0.919 98 218
    3 A1 559 551 0.985 98 219
    4 E 2359 2195 0.931 98 220
    5 E 1036 954 0.921 98 221
    6 E 712 664 0.932 98 222
C2H4 Ethylene 1 Ag 3291 3026 0.920 99 223
    2 Ag 1815 1623 0.894 99 224
    3 Ag 1474 1342 0.910 99 225
    4 Au 1140 1023 0.898 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 892 826 0.926 99 231
    10 B3g 3343 3086 0.923 99 232
    11 B3g 1345 1217 0.905 99 233
    12 B3u 1085 949 0.875 99 234
N2H4 Hydrazine 1 A 3809 3398 0.892 100 235
    2 A 3718 3329 0.895 100 236
    3 A 1830 1642 0.897 100 237
    4 A 1439 1275 0.886 100 238
    5 A 1210 1076 0.890 100 239
    6 A 930 780 0.839 100 240
    7 A 468 377 0.804 100 241
    8 B 3814 3350 0.878 100 242
    9 B 3710 3314 0.893 100 243
    10 B 1814 1628 0.898 100 244
    11 B 1407 1275 0.906 100 245
    12 B 1050 966 0.920 100 246
CH3OH Methyl alcohol 1 A' 4178 3681 0.881 101 247
    2 A' 3247 3000 0.924 101 248
    3 A' 3142 2844 0.905 101 249
    4 A' 1630 1477 0.906 101 250
    5 A' 1609 1455 0.905 101 251
    6 A' 1479 1345 0.910 101 252
    7 A' 1169 1060 0.907 101 253
    8 A' 1153 1033 0.896 101 254
    9 A" 3185 2960 0.929 101 255
    10 A" 1621 1477 0.911 101 256
    11 A" 1281 1165 0.910 101 257
    12 A" 308 200 0.649 101 258
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' 1607 1475 0.918 102 262
    5 A' 1484 1335 0.900 102 263
    6 A' 1195 1074 0.899 102 264
    7 A' 855 803 0.939 102 265
    8 A' 764 708 0.927 102 266
    9 A" 3274 3000 0.916 102 267
    10 A" 1592 1430 0.898 102 268
    11 A" 1056 976 0.924 102 269
CH3NH2 methyl amine 1 A' 3729 3361 0.901 103 270
    2 A' 3194 2961 0.927 103 271
    3 A' 3119 2820 0.904 103 272
    4 A' 1794 1623 0.904 103 273
    5 A' 1617 1473 0.911 103 274
    6 A' 1582 1430 0.904 103 275
    7 A' 1267 1130 0.892 103 276
    8 A' 1134 1044 0.921 103 277
    9 A' 898 780 0.869 103 278
    10 A" 3806 3427 0.901 103 279
    11 A" 3226 2985 0.925 103 280
    12 A" 1634 1485 0.909 103 281
    13 A" 1455 1335 0.917 103 282
    14 A" 1040     103 283
    15 A" 316 268 0.848 103 284
B2H6 Diborane 1 Ag 2700 2530 0.937 104 285
    2 Ag 2242 2088 0.931 104 286
    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 0.869 104 297
    14 B2u 408 369 0.903 104 298
    15 B3g 1160 1020 0.880 104 299
    16 B3u 2681 2520 0.940 104 300
    17 B3u 1788 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 1548 1388 0.896 105 304
    3 A1g 1049 995 0.948 105 305
    4 A1u 328 289 0.882 105 306
    5 A2u 3152 2896 0.919 105 307
    6 A2u 1522 1379 0.906 105 308
    7 Eg 3194 2969 0.930 105 309
    8 Eg 1614 1468 0.909 105 310
    9 Eg 1324 1190 0.899 105 311
    10 Eu 3221 2985 0.927 105 312
    11 Eu 1619 1469 0.908 105 313
    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 209 187 0.893 106 320
    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 951 868 0.912 106 325
    12 E 558 540 0.968 106 326
Si2H6 disilane 1 A1g 2318 2152 0.928 107 327
    2 A1g 1022 909 0.889 107 328
    3 A1g 442 434 0.982 107 329
    4 A1u 131 131 0.997 107 330
    5 A2u 2304 2154 0.935 107 331
    6 A2u 940 844 0.897 107 332
    7 Eg 2299 2155 0.937 107 333
    8 Eg 1019 929 0.912 107 334
    9 Eg 689 625 0.907 107 335
    10 Eu 2309 2179 0.944 107 336
    11 Eu 1034 940 0.909 107 337
    12 Eu 402 379 0.944 107 338

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