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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
CF Fluoromethylidyne 1 Σ 1411 1308 0.927 38 40
NF nitrogen fluoride 1 Σ 1265 1141 0.902 39 41
F2 Fluorine diatomic 1 Σg 1264 917 0.726 40 42
NaF sodium fluoride 1 Σ 539 536 0.994 41 43
AlF Aluminum monofluoride 1 Σ 842 802 0.953 42 44
SiF silicon monofluoride 1 Σ 907 857 0.945 43 45
SF Monosulfur monofluoride 1 Σ 922 838 0.909 44 46
HCl Hydrogen chloride 1 Σ 3140 2991 0.952 45 47
LiCl lithium chloride 1 Σ 642 643 1.001 46 48
BeCl beryllium monochloride 1 Σ 846 847 1.000 47 49
BCl boron monochloride 1 Σ 852 840 0.986 48 50
CCl carbon monochloride 1 Σ 871 877 1.006 49 51
ClO Monochlorine monoxide 1 Σ 846 854 1.009 50 52
ClF Chlorine monofluoride 1 Σ 918 783 0.853 51 53
NaCl Sodium Chloride 1 Σ 356 365 1.025 52 54
AlCl Aluminum monochloride 1 Σ 475 482 1.014 53 55
SCl sulfur monochloride 1 Σ 594 577 0.972 54 56
Cl2 Chlorine diatomic 1 Σg 615 560 0.911 55 57
BeH2 beryllium dihydride 2 Σu 2288 2159 0.944 56 58
    3 Πu 744 698 0.938 56 59
MgH2 magnesium dihydride 2 Σu 1669 1572 0.942 57 60
    3 Πu 459 440 0.959 57 61
BH2 boron dihydride 2 A1 1103 954 0.865 58 62
AlH2 aluminum dihydride 1 A1 1933 1770 0.916 59 63
    2 A1 823 760 0.923 59 64
    3 B2 1949 1807 0.927 59 65
SiH2 silicon dihydride 1 A1 2157 1996 0.925 60 66
    2 A1 1104 999 0.905 60 67
    3 B2 2145 1993 0.929 60 68
NH2 Amino radical 1 A1 3602 3219 0.894 61 69
    2 A1 1641 1497 0.913 61 70
    3 B2 3688 3301 0.895 61 71
HCN Hydrogen cyanide 1 Σ 3606 3312 0.918 62 72
    2 Σ 2408 2089 0.867 62 73
    3 Π 878 712 0.811 62 74
HNC hydrogen isocyanide 1 Σ 4047 3653 0.903 63 75
    2 Σ 2286 2029 0.888 63 76
    3 Π 543 477 0.879 63 77
HCP HCP 1 Σ 3514 3217 0.916 64 78
    2 Σ 1467 1278 0.871 64 79
    3 Π 827 674 0.815 64 80
HPO HPO 1 A' 2303 2095 0.910 65 81
    2 A' 1391 1188 0.854 65 82
    3 A' 1100 986 0.896 65 83
H2O Water 1 A1 4129 3657 0.886 66 84
    2 A1 1751 1595 0.911 66 85
    3 B2 4229 3756 0.888 66 86
LiOH lithium hydroxide 1 Σ 4323 3688 0.853 67 87
    2 Σ 980 871 0.888 67 88
    3 Π 359 257 0.715 67 89
HBO Boron hydride oxide 1 Σ 2989 2850 0.954 68 90
    2 Σ 2001 1826 0.912 68 91
    3 Π 861 756 0.878 68 92
HCO Formyl radical 1 A' 2853 2434 0.853 69 93
    2 A' 2121 1868 0.881 69 94
    3 A' 1225 1081 0.882 69 95
HNO Nitrosyl hydride 1 A' 3303 2684 0.813 70 96
    2 A' 1940 1565 0.807 70 97
    3 A' 1712 1501 0.877 70 98
HO2 Hydroperoxy radical 1 A' 4060 3436 0.846 71 99
    2 A' 1608 1392 0.866 71 100
    3 A' 1264 1098 0.868 71 101
NaOH sodium hydroxide 1 Σ 4271 3637 0.851 72 102
    2 Σ 573 540 0.943 72 103
    3 Π 295 300 1.018 72 104
H2S Hydrogen sulfide 1 A1 2859 2615 0.915 73 105
    2 A1 1318 1183 0.898 73 106
    3 B2 2868 2626 0.916 73 107
HBS hydrogen boron sulfide 1 Σ 2933 2736 0.933 74 108
    2 Σ 1238 1172 0.947 74 109
HCF Fluoromethylene 1 A' 3010 2643 0.878 75 110
    2 A' 1542 1403 0.910 75 111
    3 A' 1324 1189 0.898 75 112
HOF Hypofluorous acid 1 A' 4106 3537 0.861 76 113
    2 A' 1597 1393 0.872 76 114
    3 A' 1180 886 0.751 76 115
HOCl hypochlorous acid 1 A' 4131 3609 0.874 77 116
    2 A' 1389 1239 0.892 77 117
    3 A' 870 724 0.833 77 118
BH3 boron trihydride 2 A2" 1222 1148 0.939 78 119
    3 E' 2750 2602 0.946 78 120
    4 E' 1293 1197 0.925 78 121
AlH3 aluminum trihydride 1 A1' 2012 1900 0.944 79 122
    2 A2" 757 698 0.922 79 123
    3 E' 2000 1883 0.941 79 124
    4 E' 847 783 0.925 79 125
C2H2 Acetylene 1 Σg 3664 3374 0.921 80 126
    2 Σg 2212 1974 0.892 80 127
    3 Σu 3554 3289 0.925 80 128
    4 Πg 811 612 0.755 80 129
    5 Πu 867 730 0.842 80 130
SiH3 Silyl radical 1 A1 2306 2136 0.926 81 131
    2 A1 884 728 0.824 81 132
    3 E 2320 2185 0.942 81 133
    4 E 1010 922 0.913 81 134
NH3 Ammonia 1 A1 3689 3337 0.905 82 135
    2 A1 1112 950 0.854 82 136
    3 E 3811 3444 0.904 82 137
    4 E 1790 1627 0.909 82 138
PH3 Phosphine 1 A1 2536 2323 0.916 83 139
    2 A1 1101 992 0.901 83 140
    3 E 2533 2328 0.919 83 141
    4 E 1235 1118 0.906 83 142
H2CO Formaldehyde 1 A1 3085 2782 0.902 84 143
    2 A1 1996 1746 0.875 84 144
    3 A1 1652 1500 0.908 84 145
    4 B1 1338 1167 0.872 84 146
    5 B2 3154 2843 0.901 84 147
    6 B2 1372 1249 0.910 84 148
H2O2 Hydrogen peroxide 1 A 4138 3599 0.870 85 149
    2 A 1610 1402 0.871 85 150
    3 A 1164 877 0.754 85 151
    4 A 415 371 0.894 85 152
    5 B 4137 3608 0.872 85 153
    6 B 1493 1266 0.848 85 154
H2CS Thioformaldehyde 1 A1 3240 2971 0.917 86 155
    2 A1 1622 1456 0.897 86 156
    3 A1 1173 1059 0.903 86 157
    4 B1 1156 990 0.856 86 158
    5 B2 3326 3025 0.909 86 159
    6 B2 1076 991 0.921 86 160
H2S2 Disulfane 1 A 2836 2556 0.901 87 161
    2 A 984 882 0.897 87 162
    3 A 562 515 0.915 87 163
    4 A 454 417 0.919 87 164
    5 B 2837 2559 0.902 87 165
    6 B 988 878 0.889 87 166
CH4 Methane 1 A1 3149 2917 0.926 88 167
    2 E 1667 1534 0.920 88 168
    3 T2 3246 3019 0.930 88 169
    4 T2 1454 1306 0.898 88 170
SiH4 Silane 1 A1 2337 2187 0.936 89 171
    2 E 1043 975 0.934 89 172
    3 T2 2323 2191 0.943 89 173
    4 T2 1009 914 0.905 89 174
CH2NH Methanimine 1 A' 3702 3263 0.881 90 175
    2 A' 3281 3024 0.922 90 176
    3 A' 3192 2914 0.913 90 177
    4 A' 1865 1638 0.878 90 178
    5 A' 1604 1452 0.905 90 179
    6 A' 1481 1344 0.908 90 180
    7 A' 1153 1058 0.918 90 181
    8 A" 1256 1127 0.898 90 182
    9 A" 1229 1061 0.863 90 183
NH2OH hydroxylamine 1 A' 4177 3650 0.874 91 184
    1 A' 4177 3650 0.874 91 185
    2 A' 3708 3294 0.888 91 186
    2 A' 3708 3294 0.888 91 187
    3 A' 1820 1605 0.882 91 188
    3 A' 1820 1605 0.882 91 189
    4 A' 1524 1353 0.888 91 190
    4 A' 1524 1353 0.888 91 191
    5 A' 1238 1115 0.901 91 192
    5 A' 1238 1115 0.901 91 193
    6 A' 1114 895 0.804 91 194
    6 A' 1114 895 0.804 91 195
    7 A" 3788 3359 0.887 91 196
    7 A" 3788 3359 0.887 91 197
    8 A" 1463 1295 0.885 91 198
    8 A" 1463 1295 0.885 91 199
    9 A" 446 386 0.865 91 200
    9 A" 446 386 0.865 91 201
CH3F Methyl fluoride 1 A1 3181 2930 0.921 92 202
    2 A1 1618 1464 0.905 92 203
    3 A1 1166 1049 0.899 92 204
    4 E 3258 3006 0.923 92 205
    5 E 1620 1467 0.906 92 206
    6 E 1308 1182 0.904 92 207
SiH3F monofluorosilane 1 A1 2360 2206 0.935 93 208
    2 A1 1072 990 0.923 93 209
    3 A1 936 872 0.931 93 210
    4 E 2348 2196 0.935 93 211
    5 E 1044 956 0.916 93 212
    6 E 784 728 0.928 93 213
CH3Cl Methyl chloride 1 A1 3217 2966 0.922 94 214
    2 A1 1502 1355 0.902 94 215
    3 A1 770 732 0.951 94 216
    4 E 3315 3042 0.918 94 217
    5 E 1603 1455 0.907 94 218
    6 E 1116 1015 0.910 94 219
SiH3Cl chlorosilane 1 A1 2362 2201 0.932 95 220
    2 A1 1033 949 0.919 95 221
    3 A1 559 551 0.985 95 222
    4 E 2359 2195 0.930 95 223
    5 E 1036 954 0.921 95 224
    6 E 713 664 0.932 95 225
C2H4 Ethylene 1 Ag 3290 3026 0.920 96 226
    2 Ag 1818 1623 0.893 96 227
    3 Ag 1475 1342 0.910 96 228
    4 Au 1141 1023 0.896 96 229
    5 B1u 3270 2989 0.914 96 230
    6 B1u 1591 1444 0.907 96 231
    7 B2g 1107 940 0.849 96 232
    8 B2u 3371 3105 0.921 96 233
    9 B2u 891 826 0.927 96 234
    10 B3g 3342 3086 0.923 96 235
    11 B3g 1344 1217 0.905 96 236
    12 B3u 1085 949 0.875 96 237
N2H4 Hydrazine 1 A 3807 3398 0.892 97 238
    2 A 3717 3329 0.896 97 239
    3 A 1830 1642 0.897 97 240
    4 A 1442 1275 0.884 97 241
    5 A 1211 1076 0.889 97 242
    6 A 935 780 0.835 97 243
    7 A 470 377 0.801 97 244
    8 B 3813 3350 0.878 97 245
    9 B 3709 3314 0.893 97 246
    10 B 1815 1628 0.897 97 247
    11 B 1409 1275 0.905 97 248
    12 B 1057 966 0.914 97 249
CH3OH Methyl alcohol 1 A' 4180 3681 0.881 98 250
    2 A' 3247 3000 0.924 98 251
    3 A' 3141 2844 0.906 98 252
    4 A' 1631 1477 0.906 98 253
    5 A' 1610 1455 0.904 98 254
    6 A' 1482 1345 0.908 98 255
    7 A' 1171 1060 0.905 98 256
    8 A' 1154 1033 0.895 98 257
    9 A" 3183 2960 0.930 98 258
    10 A" 1621 1477 0.911 98 259
    11 A" 1281 1165 0.910 98 260
    12 A" 309 200 0.647 98 261
CH3SH Methanethiol 1 A' 3271 3000 0.917 99 262
    2 A' 3190 2931 0.919 99 263
    3 A' 2855 2597 0.910 99 264
    4 A' 1608 1475 0.918 99 265
    5 A' 1484 1335 0.900 99 266
    6 A' 1195 1074 0.899 99 267
    7 A' 854 803 0.940 99 268
    8 A' 763 708 0.928 99 269
    9 A" 3275 3000 0.916 99 270
    10 A" 1593 1430 0.898 99 271
    11 A" 1056 976 0.924 99 272
CH3NH2 methyl amine 1 A' 3729 3361 0.901 100 273
    2 A' 3193 2961 0.927 100 274
    3 A' 3118 2820 0.904 100 275
    4 A' 1795 1623 0.904 100 276
    5 A' 1618 1473 0.911 100 277
    6 A' 1582 1430 0.904 100 278
    7 A' 1269 1130 0.890 100 279
    8 A' 1134 1044 0.920 100 280
    9 A' 903 780 0.863 100 281
    10 A" 3805 3427 0.901 100 282
    11 A" 3225 2985 0.926 100 283
    12 A" 1635 1485 0.908 100 284
    13 A" 1457 1335 0.917 100 285
    14 A" 1041     100 286
    15 A" 316 268 0.847 100 287
CH3PH2 Methyl phosphine 1 A 3253 3000 0.922 101 288
    2 A 3170 2938 0.927 101 289
    3 A 2519 2297 0.912 101 290
    4 A 1586 1450 0.914 101 291
    5 A 1450 1238 0.854 101 292
    6 A 1213 1086 0.895 101 293
    7 A 1080 977 0.905 101 294
    8 A 787 740 0.940 101 295
    9 A 729 677 0.929 101 296
    10 A 3238 2992 0.924 101 297
    11 A 2516 2312 0.919 101 298
    12 A 1594 1450 0.910 101 299
    13 A 1117 1017 0.911 101 300
    15 A 247 207 0.838 101 301
B2H6 Diborane 1 Ag 2697 2530 0.938 102 302
    2 Ag 2237 2088 0.933 102 303
    3 Ag 1297 1183 0.912 102 304
    4 Ag 819 790 0.965 102 305
    5 Au 890 833 0.936 102 306
    6 B1g 2763 2596 0.939 102 307
    7 B1g 993 915 0.921 102 308
    8 B1u 2012 1930 0.959 102 309
    9 B1u 1062 973 0.916 102 310
    10 B2g 1897 1760 0.928 102 311
    11 B2g 900 860 0.955 102 312
    12 B2u 2779 2609 0.939 102 313
    13 B2u 1094 949 0.867 102 314
    14 B2u 412 369 0.894 102 315
    15 B3g 1160 1020 0.879 102 316
    16 B3u 2678 2520 0.941 102 317
    17 B3u 1783 1603 0.899 102 318
    18 B3u 1278 1172 0.918 102 319
C2H6 Ethane 1 A1g 3159 2954 0.935 103 320
    2 A1g 1548 1388 0.896 103 321
    3 A1g 1049 995 0.949 103 322
    4 A1u 327 289 0.883 103 323
    5 A2u 3152 2896 0.919 103 324
    6 A2u 1522 1379 0.906 103 325
    7 Eg 3195 2969 0.929 103 326
    8 Eg 1614 1468 0.909 103 327
    9 Eg 1324 1190 0.899 103 328
    10 Eu 3222 2985 0.926 103 329
    11 Eu 1619 1469 0.907 103 330
    12 Eu 881 822 0.934 103 331
CH3SiH3 methyl silane 1 A1 3152 2898 0.919 104 332
    2 A1 2314 2166 0.936 104 333
    3 A1 1409 1260 0.894 104 334
    4 A1 1033 940 0.910 104 335
    5 A1 725 700 0.966 104 336
    6 A2 210 187 0.892 104 337
    7 E 3221 2982 0.926 104 338
    8 E 2296 2169 0.945 104 339
    9 E 1575 1403 0.891 104 340
    10 E 1037 980 0.945 104 341
    11 E 952 868 0.912 104 342
    12 E 558 540 0.967 104 343
Si2H6 disilane 1 A1g 2316 2152 0.929 105 344
    2 A1g 1023 909 0.888 105 345
    3 A1g 442 434 0.982 105 346
    4 A1u 137 131 0.957 105 347
    5 A2u 2302 2154 0.936 105 348
    6 A2u 941 844 0.896 105 349
    7 Eg 2297 2155 0.938 105 350
    8 Eg 1020 929 0.911 105 351
    9 Eg 690 625 0.906 105 352
    10 Eu 2307 2179 0.944 105 353
    11 Eu 1035 940 0.908 105 354
    12 Eu 403 379 0.940 105 355

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