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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
NF nitrogen fluoride 1 Σ 1265 1141 0.902 38 40
F2 Fluorine diatomic 1 Σg 1266 917 0.725 39 41
NaF sodium fluoride 1 Σ 542 536 0.989 40 42
AlF Aluminum monofluoride 1 Σ 838 802 0.957 41 43
SiF silicon monofluoride 1 Σ 904 857 0.948 42 44
SF Monosulfur monofluoride 1 Σ 920 838 0.910 43 45
HCl Hydrogen chloride 1 Σ 3139 2991 0.953 44 46
LiCl lithium chloride 1 Σ 641 643 1.002 45 47
BeCl beryllium monochloride 1 Σ 846 847 1.001 46 48
BCl boron monochloride 1 Σ 852 840 0.987 47 49
CCl carbon monochloride 1 Σ 872 877 1.006 48 50
ClO Monochlorine monoxide 1 Σ 846 854 1.009 49 51
ClF Chlorine monofluoride 1 Σ 918 783 0.854 50 52
NaCl Sodium Chloride 1 Σ 356 365 1.024 51 53
AlCl Aluminum monochloride 1 Σ 474 482 1.015 52 54
SCl sulfur monochloride 1 Σ 594 577 0.971 53 55
Cl2 Chlorine diatomic 1 Σg 615 560 0.910 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 1668 1572 0.942 56 59
    3 Πu 459 440 0.958 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 822 760 0.924 58 63
    3 B2 1950 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 3605 3219 0.893 60 68
    2 A1 1637 1497 0.915 60 69
    3 B2 3692 3301 0.894 60 70
HCN Hydrogen cyanide 1 Σ 3607 3312 0.918 61 71
    2 Σ 2407 2089 0.868 61 72
    3 Π 876 712 0.812 61 73
HNC hydrogen isocyanide 1 Σ 4046 3653 0.903 62 74
    2 Σ 2284 2029 0.888 62 75
    3 Π 540 477 0.883 62 76
HCP HCP 1 Σ 3513 3217 0.916 63 77
    2 Σ 1466 1278 0.872 63 78
    3 Π 827 674 0.815 63 79
HPO HPO 1 A' 2305 2095 0.909 64 80
    2 A' 1389 1188 0.855 64 81
    3 A' 1100 986 0.896 64 82
H2O Water 1 A1 4130 3657 0.886 65 83
    2 A1 1748 1595 0.912 65 84
    3 B2 4230 3756 0.888 65 85
LiOH lithium hydroxide 1 Σ 4321 3688 0.853 66 86
    2 Σ 971 871 0.896 66 87
    3 Π 357 257 0.718 66 88
HBO Boron hydride oxide 1 Σ 2988 2850 0.954 67 89
    2 Σ 1999 1826 0.913 67 90
    3 Π 860 756 0.879 67 91
HCO Formyl radical 1 A' 2858 2434 0.852 68 92
    2 A' 2119 1868 0.882 68 93
    3 A' 1223 1081 0.884 68 94
HNO Nitrosyl hydride 1 A' 3307 2684 0.812 69 95
    2 A' 1937 1565 0.808 69 96
    3 A' 1709 1501 0.878 69 97
HO2 Hydroperoxy radical 1 A' 4058 3436 0.847 70 98
    2 A' 1606 1392 0.867 70 99
    3 A' 1266 1098 0.867 70 100
NaOH sodium hydroxide 1 Σ 4270 3637 0.852 71 101
    2 Σ 566 540 0.955 71 102
    3 Π 308 300 0.973 71 103
H2S Hydrogen sulfide 1 A1 2859 2615 0.915 72 104
    2 A1 1317 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' 3011 2643 0.878 74 109
    2 A' 1539 1403 0.912 74 110
    3 A' 1322 1189 0.899 74 111
HOF Hypofluorous acid 1 A' 4106 3537 0.862 75 112
    2 A' 1596 1393 0.873 75 113
    3 A' 1181 886 0.750 75 114
HOCl hypochlorous acid 1 A' 4131 3609 0.874 76 115
    2 A' 1385 1239 0.894 76 116
    3 A' 871 724 0.832 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' 2015 1900 0.943 78 121
    2 A2" 756 698 0.923 78 122
    3 E' 2003 1883 0.940 78 123
    4 E' 846 783 0.926 78 124
C2H2 Acetylene 1 Σg 3664 3374 0.921 79 125
    2 Σg 2211 1974 0.893 79 126
    3 Σu 3554 3289 0.925 79 127
    4 Πg 812 612 0.754 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 3690 3337 0.904 81 134
    2 A1 1095 950 0.867 81 135
    3 E 3815 3444 0.903 81 136
    4 E 1787 1627 0.911 81 137
PH3 Phosphine 1 A1 2536 2323 0.916 82 138
    2 A1 1100 992 0.902 82 139
    3 E 2533 2328 0.919 82 140
    4 E 1234 1118 0.906 82 141
H2CO Formaldehyde 1 A1 3086 2782 0.901 83 142
    2 A1 1993 1746 0.876 83 143
    3 A1 1650 1500 0.909 83 144
    4 B1 1337 1167 0.873 83 145
    5 B2 3155 2843 0.901 83 146
    6 B2 1371 1249 0.911 83 147
H2O2 Hydrogen peroxide 1 A 4137 3599 0.870 84 148
    2 A 1609 1402 0.871 84 149
    3 A 1163 877 0.754 84 150
    4 A 408 371 0.909 84 151
    5 B 4136 3608 0.872 84 152
    6 B 1491 1266 0.849 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 453 417 0.922 86 163
    5 B 2836 2559 0.902 86 164
    6 B 988 878 0.889 86 165
CH4 Methane 1 A1 3148 2917 0.927 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 0.935 88 171
    3 T2 2323 2191 0.943 88 172
    4 T2 1009 914 0.906 88 173
CH2NH Methanimine 1 A' 3705 3263 0.881 89 174
    2 A' 3282 3024 0.921 89 175
    3 A' 3192 2914 0.913 89 176
    4 A' 1863 1638 0.879 89 177
    5 A' 1604 1452 0.905 89 178
    6 A' 1480 1344 0.908 89 179
    7 A' 1153 1058 0.918 89 180
    8 A" 1253 1127 0.900 89 181
    9 A" 1228 1061 0.864 89 182
NH2OH hydroxylamine 1 A' 4174 3650 0.874 90 183
    2 A' 3708 3294 0.888 90 184
    3 A' 1819 1605 0.882 90 185
    4 A' 1522 1353 0.889 90 186
    5 A' 1236 1115 0.902 90 187
    6 A' 1112 895 0.805 90 188
    7 A" 3788 3359 0.887 90 189
    8 A" 1463 1295 0.885 90 190
    9 A" 448 386 0.862 90 191
CH3F Methyl fluoride 1 A1 3182 2930 0.921 91 192
    2 A1 1616 1464 0.906 91 193
    3 A1 1164 1049 0.901 91 194
    4 E 3258 3006 0.923 91 195
    5 E 1619 1467 0.906 91 196
    6 E 1306 1182 0.905 91 197
SiH3F monofluorosilane 1 A1 2360 2206 0.935 92 198
    2 A1 1071 990 0.925 92 199
    3 A1 934 872 0.934 92 200
    4 E 2348 2196 0.935 92 201
    5 E 1043 956 0.916 92 202
    6 E 783 728 0.929 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 0.908 93 208
    6 E 1116 1015 0.910 93 209
SiH3Cl chlorosilane 1 A1 2362 2201 0.932 94 210
    2 A1 1032 949 0.919 94 211
    3 A1 557 551 0.989 94 212
    4 E 2359 2195 0.931 94 213
    5 E 1036 954 0.921 94 214
    6 E 712 664 0.932 94 215
C2H4 Ethylene 1 Ag 3291 3026 0.920 95 216
    2 Ag 1816 1623 0.894 95 217
    3 Ag 1474 1342 0.910 95 218
    4 Au 1140 1023 0.898 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 892 826 0.926 95 224
    10 B3g 3343 3086 0.923 95 225
    11 B3g 1345 1217 0.905 95 226
    12 B3u 1085 949 0.875 95 227
N2H4 Hydrazine 1 A 3809 3398 0.892 96 228
    2 A 3718 3329 0.895 96 229
    3 A 1830 1642 0.897 96 230
    4 A 1439 1275 0.886 96 231
    5 A 1210 1076 0.890 96 232
    6 A 930 780 0.839 96 233
    7 A 468 377 0.804 96 234
    8 B 3814 3350 0.878 96 235
    9 B 3710 3314 0.893 96 236
    10 B 1814 1628 0.898 96 237
    11 B 1407 1275 0.906 96 238
    12 B 1050 966 0.920 96 239
CH3OH Methyl alcohol 1 A' 4180 3681 0.881 97 240
    2 A' 3248 3000 0.924 97 241
    3 A' 3142 2844 0.905 97 242
    4 A' 1630 1477 0.906 97 243
    5 A' 1609 1455 0.904 97 244
    6 A' 1479 1345 0.909 97 245
    7 A' 1170 1060 0.906 97 246
    8 A' 1153 1033 0.896 97 247
    9 A" 3184 2960 0.930 97 248
    10 A" 1621 1477 0.911 97 249
    11 A" 1281 1165 0.910 97 250
    12 A" 306 200 0.654 97 251
CH3SH Methanethiol 1 A' 3271 3000 0.917 98 252
    2 A' 3190 2931 0.919 98 253
    3 A' 2854 2597 0.910 98 254
    4 A' 1607 1475 0.918 98 255
    5 A' 1484 1335 0.900 98 256
    6 A' 1194 1074 0.899 98 257
    7 A' 854 803 0.940 98 258
    8 A' 763 708 0.928 98 259
    9 A" 3274 3000 0.916 98 260
    10 A" 1592 1430 0.898 98 261
    11 A" 1056 976 0.924 98 262
CH3NH2 methyl amine 1 A' 3731 3361 0.901 99 263
    2 A' 3194 2961 0.927 99 264
    3 A' 3119 2820 0.904 99 265
    4 A' 1794 1623 0.905 99 266
    5 A' 1617 1473 0.911 99 267
    6 A' 1582 1430 0.904 99 268
    7 A' 1267 1130 0.892 99 269
    8 A' 1134 1044 0.921 99 270
    9 A' 896 780 0.870 99 271
    10 A" 3807 3427 0.900 99 272
    11 A" 3226 2985 0.925 99 273
    12 A" 1634 1485 0.909 99 274
    13 A" 1455 1335 0.917 99 275
    14 A" 1039     99 276
    15 A" 314 268 0.854 99 277
CH3PH2 Methyl phosphine 1 A 3252 3000 0.922 100 278
    2 A 3169 2938 0.927 100 279
    3 A 2519 2297 0.912 100 280
    4 A 1586 1450 0.914 100 281
    5 A 1449 1238 0.854 100 282
    6 A 1212 1086 0.896 100 283
    7 A 1079 977 0.906 100 284
    8 A 787 740 0.941 100 285
    9 A 729 677 0.928 100 286
    10 A 3237 2992 0.924 100 287
    11 A 2515 2312 0.919 100 288
    12 A 1594 1450 0.910 100 289
    13 A 1116 1017 0.911 100 290
    15 A 247 207 0.839 100 291
B2H6 Diborane 1 Ag 2697 2524 0.936 101 292
    2 Ag 2238 2104 0.940 101 293
    3 Ag 1297 1180 0.910 101 294
    4 Ag 819 794 0.969 101 295
    5 Au 890 833 0.936 101 296
    6 B1g 2764 2591 0.938 101 297
    7 B1g 993 915 0.922 101 298
    8 B1u 2013 1915 0.951 101 299
    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 2780 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 3158 2954 0.935 102 310
    2 A1g 1548 1388 0.897 102 311
    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 1323 1190 0.899 102 318
    10 Eu 3222 2985 0.926 102 319
    11 Eu 1619 1469 0.908 102 320
    12 Eu 880 822 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 209 187 0.893 103 327
    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 951 868 0.912 103 332
    12 E 558 540 0.968 103 333
Si2H6 disilane 1 A1g 2318 2152 0.928 104 334
    2 A1g 1022 909 0.889 104 335
    3 A1g 442 434 0.982 104 336
    4 A1u 131 131 0.997 104 337
    5 A2u 2304 2154 0.935 104 338
    6 A2u 940 844 0.897 104 339
    7 Eg 2299 2155 0.937 104 340
    8 Eg 1019 929 0.912 104 341
    9 Eg 689 625 0.907 104 342
    10 Eu 2309 2179 0.944 104 343
    11 Eu 1034 940 0.909 104 344
    12 Eu 402 379 0.944 104 345

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.

40 180 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 160 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 120 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 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 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