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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 4401 0.961 1 1
LiH Lithium Hydride 1 Σ 1429 1405 0.983 2 2
Li2 Lithium diatomic 1 Σg 338 351 1.041 3 3
NaH sodium hydride 1 Σ 1164 1172 1.007 4 4
Na2 Sodium diatomic 1 Σg 156 159 1.021 5 5
BeH beryllium monohydride 1 Σ 2122 2061 0.971 6 6
BH Boron monohydride 1 Σ 2486 2367 0.952 7 7
AlH aluminum monohydride 1 Σ 1733 1682 0.971 8 8
CH Methylidyne 1 Σ 3349 3145 0.939 9 9
C2 Carbon diatomic 1 Σg 1904 1855 0.974 10 10
SiH Silylidyne 1 Σ 2127 2043 0.960 11 11
NH Imidogen 1 Σ 3512 3283 0.935 12 12
    1 Σ 3593 3314 0.922 12 13
CN Cyano radical 1 Σ 2026 2069 1.021 13 14
N2 Nitrogen diatomic 1 Σg 2730 2359 0.864 14 15
PH phosphorus monohydride 1 Σ 2511 2415 0.962 15 16
PN Phosphorus mononitride 1 Σ 1592 1337 0.840 16 17
P2 Phosphorus diatomic 1 Σg 912 781 0.856 17 18
OH Hydroxyl radical 1 Σ 4042 3738 0.925 18 19
LiO lithium oxide 1 Σ 855 815 0.953 19 20
BeO beryllium oxide 1 Σ 1730 1457 0.842 20 21
BO boron monoxide 1 Σ 2082 1885 0.905 21 22
CO Carbon monoxide 1 Σ 2427 2170 0.894 22 23
NaO sodium monoxide 1 Σ 526 492 0.936 23 24
MgO magnesium oxide 1 Σ 817 785 0.961 24 25
SiO Silicon monoxide 1 Σ 1408 1242 0.882 25 26
HS Mercapto radical 1 Σ 2840 2696 0.949 26 27
BeS beryllium sulfide 1 Σ 1067 998 0.935 27 28
BS boron sulfide 1 Σ 1254 1180 0.941 28 29
CS carbon monosulfide 1 Σ 1422 1285 0.904 29 30
SO Sulfur monoxide 1 Σ 1341 1151 0.858 30 31
    1 Σ 1355 1069 0.789 30 32
MgS magnesium sulfide 1 Σ 550 529 0.962 31 33
AlS Aluminum sulfide 1 Σ 616 617 1.002 32 34
SiS silicon monosulfide 1 Σ 816 750 0.919 33 35
S2 Sulfur diatomic 1 Σg 818 726 0.887 34 36
HF Hydrogen fluoride 1 Σ 4477 4138 0.924 35 37
LiF lithium fluoride 1 Σ 945 911 0.963 36 38
BeF Beryllium monofluoride 1 Σ 1315 1247 0.949 37 39
NF nitrogen fluoride 1 Σ 1265 1141 0.902 38 40
F2 Fluorine diatomic 1 Σg 1264 917 0.726 39 41
NaF sodium fluoride 1 Σ 539 536 0.994 40 42
AlF Aluminum monofluoride 1 Σ 842 802 0.953 41 43
SiF silicon monofluoride 1 Σ 907 857 0.945 42 44
SF Monosulfur monofluoride 1 Σ 922 838 0.909 43 45
HCl Hydrogen chloride 1 Σ 3140 2991 0.952 44 46
LiCl lithium chloride 1 Σ 642 643 1.001 45 47
BeCl beryllium monochloride 1 Σ 846 847 1.000 46 48
BCl boron monochloride 1 Σ 852 840 0.986 47 49
CCl carbon monochloride 1 Σ 871 877 1.006 48 50
ClO Monochlorine monoxide 1 Σ 846 854 1.009 49 51
ClF Chlorine monofluoride 1 Σ 918 783 0.853 50 52
NaCl Sodium Chloride 1 Σ 356 365 1.025 51 53
AlCl Aluminum monochloride 1 Σ 475 482 1.014 52 54
SCl sulfur monochloride 1 Σ 594 577 0.972 53 55
Cl2 Chlorine diatomic 1 Σg 615 560 0.911 54 56
BeH2 beryllium dihydride 2 Σu 2288 2159 0.944 55 57
    3 Πu 744 698 0.938 55 58
MgH2 magnesium dihydride 2 Σu 1669 1572 0.942 56 59
    3 Πu 459 440 0.959 56 60
BH2 boron dihydride 2 A1 1103 954 0.865 57 61
AlH2 aluminum dihydride 1 A1 1933 1770 0.916 58 62
    2 A1 823 760 0.923 58 63
    3 B2 1949 1807 0.927 58 64
SiH2 silicon dihydride 1 A1 2157 1996 0.925 59 65
    2 A1 1104 999 0.905 59 66
    3 B2 2145 1993 0.929 59 67
NH2 Amino radical 1 A1 3602 3219 0.894 60 68
    2 A1 1641 1497 0.913 60 69
    3 B2 3688 3301 0.895 60 70
HCN Hydrogen cyanide 1 Σ 3606 3312 0.918 61 71
    2 Σ 2408 2089 0.867 61 72
    3 Π 878 712 0.811 61 73
HNC hydrogen isocyanide 1 Σ 4047 3653 0.903 62 74
    2 Σ 2286 2029 0.888 62 75
    3 Π 543 477 0.879 62 76
HCP HCP 1 Σ 3514 3217 0.916 63 77
    2 Σ 1467 1278 0.871 63 78
    3 Π 827 674 0.815 63 79
HPO HPO 1 A' 2303 2095 0.910 64 80
    2 A' 1391 1188 0.854 64 81
    3 A' 1100 986 0.896 64 82
H2O Water 1 A1 4129 3657 0.886 65 83
    2 A1 1751 1595 0.911 65 84
    3 B2 4229 3756 0.888 65 85
LiOH lithium hydroxide 1 Σ 4323 3688 0.853 66 86
    2 Σ 980 871 0.888 66 87
    3 Π 359 257 0.715 66 88
HBO Boron hydride oxide 1 Σ 2989 2850 0.954 67 89
    2 Σ 2001 1826 0.912 67 90
    3 Π 861 756 0.878 67 91
HCO Formyl radical 1 A' 2853 2434 0.853 68 92
    2 A' 2121 1868 0.881 68 93
    3 A' 1225 1081 0.882 68 94
HNO Nitrosyl hydride 1 A' 3303 2684 0.813 69 95
    2 A' 1940 1565 0.807 69 96
    3 A' 1712 1501 0.877 69 97
HO2 Hydroperoxy radical 1 A' 4060 3436 0.846 70 98
    2 A' 1608 1392 0.866 70 99
    3 A' 1264 1098 0.868 70 100
NaOH sodium hydroxide 1 Σ 4271 3637 0.851 71 101
    2 Σ 573 540 0.943 71 102
    3 Π 295 300 1.018 71 103
H2S Hydrogen sulfide 1 A1 2859 2615 0.915 72 104
    2 A1 1318 1183 0.898 72 105
    3 B2 2868 2626 0.916 72 106
HBS hydrogen boron sulfide 1 Σ 2933 2736 0.933 73 107
    2 Σ 1238 1172 0.947 73 108
HCF Fluoromethylene 1 A' 3010 2643 0.878 74 109
    2 A' 1542 1403 0.910 74 110
    3 A' 1324 1189 0.898 74 111
HOF Hypofluorous acid 1 A' 4106 3537 0.861 75 112
    2 A' 1597 1393 0.872 75 113
    3 A' 1180 886 0.751 75 114
HOCl hypochlorous acid 1 A' 4131 3609 0.874 76 115
    2 A' 1389 1239 0.892 76 116
    3 A' 870 724 0.833 76 117
BH3 boron trihydride 2 A2" 1222 1148 0.939 77 118
    3 E' 2750 2602 0.946 77 119
    4 E' 1293 1197 0.925 77 120
AlH3 aluminum trihydride 1 A1' 2012 1900 0.944 78 121
    2 A2" 757 698 0.922 78 122
    3 E' 2000 1883 0.941 78 123
    4 E' 847 783 0.925 78 124
C2H2 Acetylene 1 Σg 3664 3374 0.921 79 125
    2 Σg 2212 1974 0.892 79 126
    3 Σu 3554 3289 0.925 79 127
    4 Πg 811 612 0.755 79 128
    5 Πu 867 730 0.842 79 129
SiH3 Silyl radical 1 A1 2306 2136 0.926 80 130
    2 A1 884 728 0.824 80 131
    3 E 2320 2185 0.942 80 132
    4 E 1010 922 0.913 80 133
NH3 Ammonia 1 A1 3689 3337 0.905 81 134
    2 A1 1112 950 0.854 81 135
    3 E 3811 3444 0.904 81 136
    4 E 1790 1627 0.909 81 137
PH3 Phosphine 1 A1 2536 2323 0.916 82 138
    2 A1 1101 992 0.901 82 139
    3 E 2533 2328 0.919 82 140
    4 E 1235 1118 0.906 82 141
H2CO Formaldehyde 1 A1 3085 2782 0.902 83 142
    2 A1 1996 1746 0.875 83 143
    3 A1 1652 1500 0.908 83 144
    4 B1 1338 1167 0.872 83 145
    5 B2 3154 2843 0.901 83 146
    6 B2 1372 1249 0.910 83 147
H2O2 Hydrogen peroxide 1 A 4138 3599 0.870 84 148
    2 A 1610 1402 0.871 84 149
    3 A 1164 877 0.754 84 150
    4 A 415 371 0.894 84 151
    5 B 4137 3608 0.872 84 152
    6 B 1493 1266 0.848 84 153
H2CS Thioformaldehyde 1 A1 3240 2971 0.917 85 154
    2 A1 1622 1456 0.897 85 155
    3 A1 1173 1059 0.903 85 156
    4 B1 1156 990 0.856 85 157
    5 B2 3326 3025 0.909 85 158
    6 B2 1076 991 0.921 85 159
H2S2 Disulfane 1 A 2836 2556 0.901 86 160
    2 A 984 882 0.897 86 161
    3 A 562 515 0.915 86 162
    4 A 454 417 0.919 86 163
    5 B 2837 2559 0.902 86 164
    6 B 988 878 0.889 86 165
CH4 Methane 1 A1 3149 2917 0.926 87 166
    2 E 1667 1534 0.920 87 167
    3 T2 3246 3019 0.930 87 168
    4 T2 1454 1306 0.898 87 169
SiH4 Silane 1 A1 2337 2187 0.936 88 170
    2 E 1043 975 0.934 88 171
    3 T2 2323 2191 0.943 88 172
    4 T2 1009 914 0.905 88 173
CH2NH Methanimine 1 A' 3702 3263 0.881 89 174
    2 A' 3281 3024 0.922 89 175
    3 A' 3192 2914 0.913 89 176
    4 A' 1865 1638 0.878 89 177
    5 A' 1604 1452 0.905 89 178
    6 A' 1481 1344 0.908 89 179
    7 A' 1153 1058 0.918 89 180
    8 A" 1256 1127 0.898 89 181
    9 A" 1229 1061 0.863 89 182
NH2OH hydroxylamine 1 A' 4177 3650 0.874 90 183
    2 A' 3708 3294 0.888 90 184
    3 A' 1820 1605 0.882 90 185
    4 A' 1524 1353 0.888 90 186
    5 A' 1238 1115 0.901 90 187
    6 A' 1114 895 0.804 90 188
    7 A" 3788 3359 0.887 90 189
    8 A" 1463 1295 0.885 90 190
    9 A" 446 386 0.865 90 191
CH3F Methyl fluoride 1 A1 3181 2930 0.921 91 192
    2 A1 1618 1464 0.905 91 193
    3 A1 1166 1049 0.899 91 194
    4 E 3258 3006 0.923 91 195
    5 E 1620 1467 0.906 91 196
    6 E 1308 1182 0.904 91 197
SiH3F monofluorosilane 1 A1 2360 2206 0.935 92 198
    2 A1 1072 990 0.923 92 199
    3 A1 936 872 0.931 92 200
    4 E 2348 2196 0.935 92 201
    5 E 1044 956 0.916 92 202
    6 E 784 728 0.928 92 203
CH3Cl Methyl chloride 1 A1 3217 2966 0.922 93 204
    2 A1 1502 1355 0.902 93 205
    3 A1 770 732 0.951 93 206
    4 E 3315 3042 0.918 93 207
    5 E 1603 1455 0.907 93 208
    6 E 1116 1015 0.910 93 209
SiH3Cl chlorosilane 1 A1 2362 2201 0.932 94 210
    2 A1 1033 949 0.919 94 211
    3 A1 559 551 0.985 94 212
    4 E 2359 2195 0.930 94 213
    5 E 1036 954 0.921 94 214
    6 E 713 664 0.932 94 215
C2H4 Ethylene 1 Ag 3290 3026 0.920 95 216
    2 Ag 1818 1623 0.893 95 217
    3 Ag 1475 1342 0.910 95 218
    4 Au 1141 1023 0.896 95 219
    5 B1u 3270 2989 0.914 95 220
    6 B1u 1591 1444 0.907 95 221
    7 B2g 1107 940 0.849 95 222
    8 B2u 3371 3105 0.921 95 223
    9 B2u 891 826 0.927 95 224
    10 B3g 3342 3086 0.923 95 225
    11 B3g 1344 1217 0.905 95 226
    12 B3u 1085 949 0.875 95 227
N2H4 Hydrazine 1 A 3807 3398 0.892 96 228
    2 A 3717 3329 0.896 96 229
    3 A 1830 1642 0.897 96 230
    4 A 1442 1275 0.884 96 231
    5 A 1211 1076 0.889 96 232
    6 A 935 780 0.835 96 233
    7 A 470 377 0.801 96 234
    8 B 3813 3350 0.878 96 235
    9 B 3709 3314 0.893 96 236
    10 B 1815 1628 0.897 96 237
    11 B 1409 1275 0.905 96 238
    12 B 1057 966 0.914 96 239
CH3OH Methyl alcohol 1 A' 4180 3681 0.881 97 240
    2 A' 3247 3000 0.924 97 241
    3 A' 3141 2844 0.906 97 242
    4 A' 1631 1477 0.906 97 243
    5 A' 1610 1455 0.904 97 244
    6 A' 1482 1345 0.908 97 245
    7 A' 1171 1060 0.905 97 246
    8 A' 1154 1033 0.895 97 247
    9 A" 3183 2960 0.930 97 248
    10 A" 1621 1477 0.911 97 249
    11 A" 1281 1165 0.910 97 250
    12 A" 309 200 0.647 97 251
CH3SH Methanethiol 1 A' 3271 3000 0.917 98 252
    2 A' 3190 2931 0.919 98 253
    3 A' 2855 2597 0.910 98 254
    4 A' 1608 1475 0.918 98 255
    5 A' 1484 1335 0.900 98 256
    6 A' 1195 1074 0.899 98 257
    7 A' 854 803 0.940 98 258
    8 A' 763 708 0.928 98 259
    9 A" 3275 3000 0.916 98 260
    10 A" 1593 1430 0.898 98 261
    11 A" 1056 976 0.924 98 262
CH3NH2 methyl amine 1 A' 3729 3361 0.901 99 263
    2 A' 3193 2961 0.927 99 264
    3 A' 3118 2820 0.904 99 265
    4 A' 1795 1623 0.904 99 266
    5 A' 1618 1473 0.911 99 267
    6 A' 1582 1430 0.904 99 268
    7 A' 1269 1130 0.890 99 269
    8 A' 1134 1044 0.920 99 270
    9 A' 903 780 0.863 99 271
    10 A" 3805 3427 0.901 99 272
    11 A" 3225 2985 0.926 99 273
    12 A" 1635 1485 0.908 99 274
    13 A" 1457 1335 0.917 99 275
    14 A" 1041     99 276
    15 A" 316 268 0.847 99 277
CH3PH2 Methyl phosphine 1 A 3253 3000 0.922 100 278
    2 A 3170 2938 0.927 100 279
    3 A 2519 2297 0.912 100 280
    4 A 1586 1450 0.914 100 281
    5 A 1450 1238 0.854 100 282
    6 A 1213 1086 0.895 100 283
    7 A 1080 977 0.905 100 284
    8 A 787 740 0.940 100 285
    9 A 729 677 0.929 100 286
    10 A 3238 2992 0.924 100 287
    11 A 2516 2312 0.919 100 288
    12 A 1594 1450 0.910 100 289
    13 A 1117 1017 0.911 100 290
    15 A 247 207 0.838 100 291
B2H6 Diborane 1 Ag 2697 2524 0.936 101 292
    2 Ag 2237 2104 0.941 101 293
    3 Ag 1297 1180 0.910 101 294
    4 Ag 819 794 0.970 101 295
    5 Au 890 833 0.936 101 296
    6 B1g 2763 2591 0.938 101 297
    7 B1g 993 915 0.921 101 298
    8 B1u 2012 1915 0.952 101 299
    9 B1u 1062 973 0.916 101 300
    10 B2g 1897 1768 0.932 101 301
    11 B2g 900 850 0.944 101 302
    12 B2u 2779 2612 0.940 101 303
    13 B2u 1094 950 0.868 101 304
    14 B2u 412 368 0.893 101 305
    15 B3g 1160 1012 0.872 101 306
    16 B3u 2678 2525 0.943 101 307
    17 B3u 1783 1602 0.898 101 308
    18 B3u 1278 1177 0.921 101 309
C2H6 Ethane 1 A1g 3159 2954 0.935 102 310
    2 A1g 1548 1388 0.896 102 311
    3 A1g 1049 995 0.949 102 312
    4 A1u 327 289 0.883 102 313
    5 A2u 3152 2896 0.919 102 314
    6 A2u 1522 1379 0.906 102 315
    7 Eg 3195 2969 0.929 102 316
    8 Eg 1614 1468 0.909 102 317
    9 Eg 1324 1190 0.899 102 318
    10 Eu 3222 2985 0.926 102 319
    11 Eu 1619 1469 0.907 102 320
    12 Eu 881 822 0.934 102 321
CH3SiH3 methyl silane 1 A1 3152 2898 0.919 103 322
    2 A1 2314 2166 0.936 103 323
    3 A1 1409 1260 0.894 103 324
    4 A1 1033 940 0.910 103 325
    5 A1 725 700 0.966 103 326
    6 A2 210 187 0.892 103 327
    7 E 3221 2982 0.926 103 328
    8 E 2296 2169 0.945 103 329
    9 E 1575 1403 0.891 103 330
    10 E 1037 980 0.945 103 331
    11 E 952 868 0.912 103 332
    12 E 558 540 0.967 103 333
Si2H6 disilane 1 A1g 2316 2152 0.929 104 334
    2 A1g 1023 909 0.888 104 335
    3 A1g 442 434 0.982 104 336
    4 A1u 137 131 0.957 104 337
    5 A2u 2302 2154 0.936 104 338
    6 A2u 941 844 0.896 104 339
    7 Eg 2297 2155 0.938 104 340
    8 Eg 1020 929 0.911 104 341
    9 Eg 690 625 0.906 104 342
    10 Eu 2307 2179 0.944 104 343
    11 Eu 1035 940 0.908 104 344
    12 Eu 403 379 0.940 104 345

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.

40 200 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