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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 4401 0.961 1 1
LiH Lithium Hydride 1 Σ 1427 1405 0.985 2 2
Li2 Lithium diatomic 1 Σg 337 351 1.041 3 3
NaH sodium hydride 1 Σ 1175 1172 0.997 4 4
Na2 Sodium diatomic 1 Σg 155 159 1.024 5 5
BeH beryllium monohydride 1 Σ 2124 2061 0.970 6 6
BH Boron monohydride 1 Σ 2488 2367 0.951 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 2128 2043 0.960 11 11
NH Imidogen 1 Σ 3513 3283 0.934 12 12
    1 Σ 3596 3314 0.922 12 13
CN Cyano radical 1 Σ 2025 2069 1.022 13 14
N2 Nitrogen diatomic 1 Σg 2729 2359 0.864 14 15
PH phosphorus monohydride 1 Σ 2511 2415 0.962 15 16
PN Phosphorus mononitride 1 Σ 1591 1337 0.840 16 17
P2 Phosphorus diatomic 1 Σg 912 781 0.856 17 18
OH Hydroxyl radical 1 Σ 4041 3738 0.925 18 19
LiO lithium oxide 1 Σ 849 815 0.959 19 20
BeO beryllium oxide 1 Σ 1724 1457 0.845 20 21
BO boron monoxide 1 Σ 2081 1885 0.906 21 22
CO Carbon monoxide 1 Σ 2426 2170 0.894 22 23
NaO sodium monoxide 1 Σ 503 492 0.979 23 24
MgO magnesium oxide 1 Σ 818 785 0.960 24 25
SiO Silicon monoxide 1 Σ 1405 1242 0.884 25 26
HS Mercapto radical 1 Σ 2841 2696 0.949 26 27
BeS beryllium sulfide 1 Σ 1065 998 0.937 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 1340 1151 0.859 30 31
    1 Σ 1354 1069 0.789 30 32
MgS magnesium sulfide 1 Σ 549 529 0.963 31 33
AlS Aluminum sulfide 1 Σ 615 617 1.003 32 34
SiS silicon monosulfide 1 Σ 815 750 0.920 33 35
S2 Sulfur diatomic 1 Σg 817 726 0.888 34 36
HF Hydrogen fluoride 1 Σ 4472 4138 0.925 35 37
LiF lithium fluoride 1 Σ 942 911 0.966 36 38
BeF Beryllium monofluoride 1 Σ 1312 1247 0.951 37 39
CF Fluoromethylidyne 1 Σ 1409 1308 0.928 38 40
NF nitrogen fluoride 1 Σ 1265 1141 0.902 39 41
F2 Fluorine diatomic 1 Σg 1266 917 0.725 40 42
NaF sodium fluoride 1 Σ 542 536 0.989 41 43
AlF Aluminum monofluoride 1 Σ 838 802 0.957 42 44
SiF silicon monofluoride 1 Σ 904 857 0.948 43 45
SF Monosulfur monofluoride 1 Σ 920 838 0.910 44 46
HCl Hydrogen chloride 1 Σ 3139 2991 0.953 45 47
LiCl lithium chloride 1 Σ 641 643 1.002 46 48
BeCl beryllium monochloride 1 Σ 846 847 1.001 47 49
BCl boron monochloride 1 Σ 852 840 0.987 48 50
CCl carbon monochloride 1 Σ 872 877 1.006 49 51
ClO Monochlorine monoxide 1 Σ 846 854 1.009 50 52
ClF Chlorine monofluoride 1 Σ 918 783 0.854 51 53
NaCl Sodium Chloride 1 Σ 356 365 1.024 52 54
AlCl Aluminum monochloride 1 Σ 474 482 1.015 53 55
SCl sulfur monochloride 1 Σ 594 577 0.971 54 56
Cl2 Chlorine diatomic 1 Σg 615 560 0.910 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 1668 1572 0.942 57 60
    3 Πu 459 440 0.958 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 822 760 0.924 59 64
    3 B2 1950 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 3605 3219 0.893 61 69
    2 A1 1637 1497 0.915 61 70
    3 B2 3692 3301 0.894 61 71
HCN Hydrogen cyanide 1 Σ 3607 3312 0.918 62 72
    2 Σ 2407 2089 0.868 62 73
    3 Π 876 712 0.812 62 74
HNC hydrogen isocyanide 1 Σ 4046 3653 0.903 63 75
    2 Σ 2284 2029 0.888 63 76
    3 Π 540 477 0.883 63 77
HCP HCP 1 Σ 3513 3217 0.916 64 78
    2 Σ 1466 1278 0.872 64 79
    3 Π 827 674 0.815 64 80
HPO HPO 1 A' 2305 2095 0.909 65 81
    2 A' 1389 1188 0.855 65 82
    3 A' 1100 986 0.896 65 83
H2O Water 1 A1 4130 3657 0.886 66 84
    2 A1 1748 1595 0.912 66 85
    3 B2 4230 3756 0.888 66 86
LiOH lithium hydroxide 1 Σ 4321 3688 0.853 67 87
    2 Σ 971 871 0.896 67 88
    3 Π 357 257 0.718 67 89
HBO Boron hydride oxide 1 Σ 2988 2850 0.954 68 90
    2 Σ 1999 1826 0.913 68 91
    3 Π 860 756 0.879 68 92
HCO Formyl radical 1 A' 2858 2434 0.852 69 93
    2 A' 2119 1868 0.882 69 94
    3 A' 1223 1081 0.884 69 95
HNO Nitrosyl hydride 1 A' 3307 2684 0.812 70 96
    2 A' 1937 1565 0.808 70 97
    3 A' 1709 1501 0.878 70 98
HO2 Hydroperoxy radical 1 A' 4058 3436 0.847 71 99
    2 A' 1606 1392 0.867 71 100
    3 A' 1266 1098 0.867 71 101
NaOH sodium hydroxide 1 Σ 4270 3637 0.852 72 102
    2 Σ 566 540 0.955 72 103
    3 Π 308 300 0.973 72 104
H2S Hydrogen sulfide 1 A1 2859 2615 0.915 73 105
    2 A1 1317 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' 3011 2643 0.878 75 110
    2 A' 1539 1403 0.912 75 111
    3 A' 1322 1189 0.899 75 112
HOF Hypofluorous acid 1 A' 4106 3537 0.862 76 113
    2 A' 1596 1393 0.873 76 114
    3 A' 1181 886 0.750 76 115
HOCl hypochlorous acid 1 A' 4131 3609 0.874 77 116
    2 A' 1385 1239 0.894 77 117
    3 A' 871 724 0.832 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' 2015 1900 0.943 79 122
    2 A2" 756 698 0.923 79 123
    3 E' 2003 1883 0.940 79 124
    4 E' 846 783 0.926 79 125
C2H2 Acetylene 1 Σg 3664 3374 0.921 80 126
    2 Σg 2211 1974 0.893 80 127
    3 Σu 3554 3289 0.925 80 128
    4 Πg 812 612 0.754 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 3690 3337 0.904 82 135
    2 A1 1095 950 0.867 82 136
    3 E 3815 3444 0.903 82 137
    4 E 1787 1627 0.911 82 138
PH3 Phosphine 1 A1 2536 2323 0.916 83 139
    2 A1 1100 992 0.902 83 140
    3 E 2533 2328 0.919 83 141
    4 E 1234 1118 0.906 83 142
H2CO Formaldehyde 1 A1 3086 2782 0.901 84 143
    2 A1 1993 1746 0.876 84 144
    3 A1 1650 1500 0.909 84 145
    4 B1 1337 1167 0.873 84 146
    5 B2 3155 2843 0.901 84 147
    6 B2 1371 1249 0.911 84 148
H2O2 Hydrogen peroxide 1 A 4137 3599 0.870 85 149
    2 A 1609 1402 0.871 85 150
    3 A 1163 877 0.754 85 151
    4 A 408 371 0.909 85 152
    5 B 4136 3608 0.872 85 153
    6 B 1491 1266 0.849 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 453 417 0.922 87 164
    5 B 2836 2559 0.902 87 165
    6 B 988 878 0.889 87 166
CH4 Methane 1 A1 3148 2917 0.927 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 0.935 89 172
    3 T2 2323 2191 0.943 89 173
    4 T2 1009 914 0.906 89 174
CH2NH Methanimine 1 A' 3705 3263 0.881 90 175
    2 A' 3282 3024 0.921 90 176
    3 A' 3192 2914 0.913 90 177
    4 A' 1863 1638 0.879 90 178
    5 A' 1604 1452 0.905 90 179
    6 A' 1480 1344 0.908 90 180
    7 A' 1153 1058 0.918 90 181
    8 A" 1253 1127 0.900 90 182
    9 A" 1228 1061 0.864 90 183
NH2OH hydroxylamine 1 A' 4174 3650 0.874 91 184
    1 A' 4174 3650 0.874 91 185
    2 A' 3708 3294 0.888 91 186
    2 A' 3708 3294 0.888 91 187
    3 A' 1819 1605 0.882 91 188
    3 A' 1819 1605 0.882 91 189
    4 A' 1522 1353 0.889 91 190
    4 A' 1522 1353 0.889 91 191
    5 A' 1236 1115 0.902 91 192
    5 A' 1236 1115 0.902 91 193
    6 A' 1112 895 0.805 91 194
    6 A' 1112 895 0.805 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" 448 386 0.862 91 200
    9 A" 448 386 0.862 91 201
CH3F Methyl fluoride 1 A1 3182 2930 0.921 92 202
    2 A1 1616 1464 0.906 92 203
    3 A1 1164 1049 0.901 92 204
    4 E 3258 3006 0.923 92 205
    5 E 1619 1467 0.906 92 206
    6 E 1306 1182 0.905 92 207
SiH3F monofluorosilane 1 A1 2360 2206 0.935 93 208
    2 A1 1071 990 0.925 93 209
    3 A1 934 872 0.934 93 210
    4 E 2348 2196 0.935 93 211
    5 E 1043 956 0.916 93 212
    6 E 783 728 0.929 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 0.908 94 218
    6 E 1116 1015 0.910 94 219
SiH3Cl chlorosilane 1 A1 2362 2201 0.932 95 220
    2 A1 1032 949 0.919 95 221
    3 A1 557 551 0.989 95 222
    4 E 2359 2195 0.931 95 223
    5 E 1036 954 0.921 95 224
    6 E 712 664 0.932 95 225
C2H4 Ethylene 1 Ag 3291 3026 0.920 96 226
    2 Ag 1816 1623 0.894 96 227
    3 Ag 1474 1342 0.910 96 228
    4 Au 1140 1023 0.898 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 892 826 0.926 96 234
    10 B3g 3343 3086 0.923 96 235
    11 B3g 1345 1217 0.905 96 236
    12 B3u 1085 949 0.875 96 237
N2H4 Hydrazine 1 A 3809 3398 0.892 97 238
    2 A 3718 3329 0.895 97 239
    3 A 1830 1642 0.897 97 240
    4 A 1439 1275 0.886 97 241
    5 A 1210 1076 0.890 97 242
    6 A 930 780 0.839 97 243
    7 A 468 377 0.804 97 244
    8 B 3814 3350 0.878 97 245
    9 B 3710 3314 0.893 97 246
    10 B 1814 1628 0.898 97 247
    11 B 1407 1275 0.906 97 248
    12 B 1050 966 0.920 97 249
CH3OH Methyl alcohol 1 A' 4180 3681 0.881 98 250
    2 A' 3248 3000 0.924 98 251
    3 A' 3142 2844 0.905 98 252
    4 A' 1630 1477 0.906 98 253
    5 A' 1609 1455 0.904 98 254
    6 A' 1479 1345 0.909 98 255
    7 A' 1170 1060 0.906 98 256
    8 A' 1153 1033 0.896 98 257
    9 A" 3184 2960 0.930 98 258
    10 A" 1621 1477 0.911 98 259
    11 A" 1281 1165 0.910 98 260
    12 A" 306 200 0.654 98 261
CH3SH Methanethiol 1 A' 3271 3000 0.917 99 262
    2 A' 3190 2931 0.919 99 263
    3 A' 2854 2597 0.910 99 264
    4 A' 1607 1475 0.918 99 265
    5 A' 1484 1335 0.900 99 266
    6 A' 1194 1074 0.899 99 267
    7 A' 854 803 0.940 99 268
    8 A' 763 708 0.928 99 269
    9 A" 3274 3000 0.916 99 270
    10 A" 1592 1430 0.898 99 271
    11 A" 1056 976 0.924 99 272
CH3NH2 methyl amine 1 A' 3731 3361 0.901 100 273
    2 A' 3194 2961 0.927 100 274
    3 A' 3119 2820 0.904 100 275
    4 A' 1794 1623 0.905 100 276
    5 A' 1617 1473 0.911 100 277
    6 A' 1582 1430 0.904 100 278
    7 A' 1267 1130 0.892 100 279
    8 A' 1134 1044 0.921 100 280
    9 A' 896 780 0.870 100 281
    10 A" 3807 3427 0.900 100 282
    11 A" 3226 2985 0.925 100 283
    12 A" 1634 1485 0.909 100 284
    13 A" 1455 1335 0.917 100 285
    14 A" 1039     100 286
    15 A" 314 268 0.854 100 287
CH3PH2 Methyl phosphine 1 A 3252 3000 0.922 101 288
    2 A 3169 2938 0.927 101 289
    3 A 2519 2297 0.912 101 290
    4 A 1586 1450 0.914 101 291
    5 A 1449 1238 0.854 101 292
    6 A 1212 1086 0.896 101 293
    7 A 1079 977 0.906 101 294
    8 A 787 740 0.941 101 295
    9 A 729 677 0.928 101 296
    10 A 3237 2992 0.924 101 297
    11 A 2515 2312 0.919 101 298
    12 A 1594 1450 0.910 101 299
    13 A 1116 1017 0.911 101 300
    15 A 247 207 0.839 101 301
B2H6 Diborane 1 Ag 2697 2530 0.938 102 302
    2 Ag 2238 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 2764 2596 0.939 102 307
    7 B1g 993 915 0.922 102 308
    8 B1u 2013 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 2780 2609 0.939 102 313
    13 B2u 1094 949 0.867 102 314
    14 B2u 412 369 0.895 102 315
    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 3158 2954 0.935 103 320
    2 A1g 1548 1388 0.897 103 321
    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 1323 1190 0.899 103 328
    10 Eu 3222 2985 0.926 103 329
    11 Eu 1619 1469 0.908 103 330
    12 Eu 880 822 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 209 187 0.893 104 337
    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 951 868 0.912 104 342
    12 E 558 540 0.968 104 343
Si2H6 disilane 1 A1g 2318 2152 0.928 105 344
    2 A1g 1022 909 0.889 105 345
    3 A1g 442 434 0.982 105 346
    4 A1u 131 131 0.997 105 347
    5 A2u 2304 2154 0.935 105 348
    6 A2u 940 844 0.897 105 349
    7 Eg 2299 2155 0.937 105 350
    8 Eg 1019 929 0.912 105 351
    9 Eg 689 625 0.907 105 352
    10 Eu 2309 2179 0.944 105 353
    11 Eu 1034 940 0.909 105 354
    12 Eu 402 379 0.944 105 355

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