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III.B.3.b. (XIII.C.2.)

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
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 3085 2782 0.902 1 1
    2 A1 1996 1746 0.875 1 2
    3 A1 1652 1500 0.908 1 3
    4 B1 1338 1167 0.872 1 4
    5 B2 3154 2843 0.901 1 5
    6 B2 1372 1249 0.910 1 6
CH3OH Methyl alcohol 1 A' 4180 3681 0.881 2 7
    2 A' 3247 3000 0.924 2 8
    3 A' 3141 2844 0.906 2 9
    4 A' 1631 1477 0.906 2 10
    5 A' 1610 1455 0.904 2 11
    6 A' 1482 1345 0.908 2 12
    7 A' 1171 1060 0.905 2 13
    8 A' 1154 1033 0.895 2 14
    9 A" 3183 2960 0.930 2 15
    10 A" 1621 1477 0.911 2 16
    11 A" 1281 1165 0.910 2 17
    12 A" 309 200 0.647 2 18
CH4 Methane 1 A1 3144 2917 0.928 3 19
    2 E 1667 1534 0.920 3 20
    3 T2 3241 3019 0.932 3 21
    4 T2 1455 1306 0.897 3 22
C2H6 Ethane 1 A1g 3159 2896 0.917 4 23
    2 A1g 1548 1388 0.896 4 24
    3 A1g 1049 995 0.949 4 25
    4 A1u 327 289 0.883 4 26
    5 A2u 3152 2915 0.925 4 27
    6 A2u 1522 1370 0.900 4 28
    7 Eg 3195 2969 0.929 4 29
    8 Eg 1614 1468 0.909 4 30
    9 Eg 1324 1190 0.899 4 31
    10 Eu 3222 2974 0.923 4 32
    11 Eu 1619 1460 0.902 4 33
    12 Eu 881 822 0.934 4 34
C2H4 Ethylene 1 Ag 3290 3026 0.920 5 35
    2 Ag 1818 1623 0.893 5 36
    3 Ag 1475 1342 0.910 5 37
    4 Au 1141 1023 0.896 5 38
    5 B1u 3270 2989 0.914 5 39
    6 B1u 1591 1444 0.907 5 40
    7 B2g 1107 940 0.849 5 41
    8 B2u 3371 3105 0.921 5 42
    9 B2u 891 826 0.927 5 43
    10 B3g 3342 3086 0.923 5 44
    11 B3g 1344 1217 0.905 5 45
    12 B3u 1085 949 0.875 5 46
C2H2 Acetylene 1 Σg 3664 3374 0.921 6 47
    2 Σg 2212 1974 0.892 6 48
    3 Σu 3554 3289 0.925 6 49
    4 Πg 811 612 0.755 6 50
    5 Πu 867 730 0.842 6 51
CH3Cl Methyl chloride 1 A1 3217 2966 0.922 7 52
    2 A1 1502 1355 0.902 7 53
    3 A1 770 732 0.951 7 54
    4 E 3315 3042 0.918 7 55
    5 E 1603 1455 0.907 7 56
    6 E 1116 1015 0.910 7 57
CH3NH2 methyl amine 1 A' 3729 3361 0.901 8 58
    2 A' 3193 2961 0.927 8 59
    3 A' 3118 2820 0.904 8 60
    4 A' 1795 1623 0.904 8 61
    5 A' 1618 1473 0.911 8 62
    6 A' 1582 1430 0.904 8 63
    7 A' 1269 1130 0.890 8 64
    8 A' 1134 1044 0.920 8 65
    9 A' 903 780 0.863 8 66
    10 A" 3805 3427 0.901 8 67
    11 A" 3225 2985 0.926 8 68
    12 A" 1635 1485 0.908 8 69
    13 A" 1457 1335 0.917 8 70
    14 A" 1041     8 71
    15 A" 316 268 0.847 8 72
HCN Hydrogen cyanide 1 Σ 3606 3312 0.918 9 73
    2 Σ 2408 2089 0.867 9 74
    3 Π 878 712 0.811 9 75
CH3SH Methanethiol 1 A' 3271 3000 0.917 10 76
    2 A' 3190 2931 0.919 10 77
    3 A' 2855 2597 0.910 10 78
    4 A' 1608 1475 0.918 10 79
    5 A' 1484 1335 0.900 10 80
    6 A' 1195 1074 0.899 10 81
    7 A' 854 803 0.940 10 82
    8 A' 763 708 0.928 10 83
    9 A" 3275 3000 0.916 10 84
    10 A" 1593 1430 0.898 10 85
    11 A" 1056 976 0.924 10 86
N2H4 Hydrazine 1 A 3807 3398 0.892 11 87
    2 A 3717 3329 0.896 11 88
    3 A 1830 1642 0.897 11 89
    4 A 1442 1275 0.884 11 90
    5 A 1211 1076 0.889 11 91
    6 A 935 780 0.835 11 92
    7 A 470 377 0.801 11 93
    8 B 3813 3350 0.878 11 94
    9 B 3709 3314 0.893 11 95
    10 B 1815 1628 0.897 11 96
    11 B 1409 1275 0.905 11 97
    12 B 1057 966 0.914 11 98
CH3F Methyl fluoride 1 A1 3183 2930 0.921 12 99
    2 A1 1617 1464 0.905 12 100
    3 A1 1165 1049 0.901 12 101
    4 E 3259 3006 0.922 12 102
    5 E 1619 1467 0.906 12 103
    6 E 1307 1182 0.904 12 104
CH3PH2 Methyl phosphine 1 A 3253 3000 0.922 13 105
    2 A 3170 2938 0.927 13 106
    3 A 2519 2297 0.912 13 107
    4 A 1586 1450 0.914 13 108
    5 A 1450 1238 0.854 13 109
    6 A 1213 1086 0.895 13 110
    7 A 1080 977 0.905 13 111
    8 A 787 740 0.940 13 112
    9 A 729 677 0.929 13 113
    10 A 3238 2992 0.924 13 114
    11 A 2516 2312 0.919 13 115
    12 A 1594 1450 0.910 13 116
    13 A 1117 1017 0.911 13 117
    15 A 247 207 0.838 13 118
CO Carbon monoxide 1 Σ 2427 2170 0.894 14 119
H2CS Thioformaldehyde 1 A1 3240 2971 0.917 15 120
    2 A1 1622 1456 0.897 15 121
    3 A1 1173 1059 0.903 15 122
    4 B1 1156 990 0.856 15 123
    5 B2 3326 3025 0.909 15 124
    6 B2 1076 991 0.921 15 125
CH3SiH3 methyl silane 1 A1 3152 2898 0.919 16 126
    2 A1 2314 2166 0.936 16 127
    3 A1 1409 1260 0.894 16 128
    4 A1 1033 940 0.910 16 129
    5 A1 725 700 0.966 16 130
    6 A2 210 187 0.892 16 131
    7 E 3221 2982 0.926 16 132
    8 E 2296 2169 0.945 16 133
    9 E 1575 1403 0.891 16 134
    10 E 1037 980 0.945 16 135
    11 E 952 868 0.912 16 136
    12 E 558 540 0.967 16 137
BeO beryllium oxide 1 Σ 1730 1457 0.842 17 138
MgO magnesium oxide 1 Σ 817 785 0.961 18 139
LiOH lithium hydroxide 1 Σ 4323 3688 0.853 19 140
    2 Σ 980 871 0.888 19 141
    3 Π 359 257 0.715 19 142
NaOH sodium hydroxide 1 Σ 4271 3637 0.851 20 143
    2 Σ 573 540 0.943 20 144
    3 Π 295 300 1.018 20 145
H2 Hydrogen diatomic 1 Σg 4582 4401 0.961 21 146
Si2H6 disilane 1 A1g 2316 2152 0.929 22 147
    2 A1g 1023 909 0.888 22 148
    3 A1g 442 434 0.982 22 149
    4 A1u 137 131 0.957 22 150
    5 A2u 2302 2154 0.936 22 151
    6 A2u 941 844 0.896 22 152
    7 Eg 2297 2155 0.938 22 153
    8 Eg 1020 929 0.911 22 154
    9 Eg 690 625 0.906 22 155
    10 Eu 2307 2179 0.944 22 156
    11 Eu 1035 940 0.908 22 157
    12 Eu 403 379 0.940 22 158
CH2NH Methanimine 1 A' 3702 3263 0.881 23 159
    2 A' 3281 3024 0.922 23 160
    3 A' 3192 2914 0.913 23 161
    4 A' 1865 1638 0.878 23 162
    5 A' 1604 1452 0.905 23 163
    6 A' 1481 1344 0.908 23 164
    7 A' 1153 1058 0.918 23 165
    8 A" 1256 1127 0.898 23 166
    9 A" 1229 1061 0.863 23 167
CN Cyano radical 1 Σ 2026 2069 1.021 24 168
HCO Formyl radical 1 A' 2853 2434 0.853 25 169
    2 A' 2121 1868 0.881 25 170
    3 A' 1225 1081 0.882 25 171
CS carbon monosulfide 1 Σ 1422 1285 0.904 26 172
HO2 Hydroperoxy radical 1 A' 4060 3436 0.846 27 173
    2 A' 1608 1392 0.866 27 174
    3 A' 1264 1098 0.868 27 175
CH Methylidyne 1 Σ 3034 2861 0.943 28 176
    1 Σ 3349 3145 0.939 28 177
OH Hydroxyl radical 1 Σ 4042 3738 0.925 29 178
CF Fluoromethylidyne 1 Σ 1411 1308 0.927 30 179
CCl carbon monochloride 1 Σ 871 877 1.006 31 180
HCP HCP 1 Σ 3514 3217 0.916 32 181
    2 Σ 1467 1278 0.871 32 182
    3 Π 827 674 0.815 32 183
HNC hydrogen isocyanide 1 Σ 4047 3653 0.903 33 184
    2 Σ 2286 2029 0.888 33 185
    3 Π 543 477 0.879 33 186
LiCl lithium chloride 1 Σ 642 643 1.001 34 187
LiH Lithium Hydride 1 Σ 1429 1405 0.983 35 188
NaH sodium hydride 1 Σ 1164 1172 1.007 36 189
HCl Hydrogen chloride 1 Σ 3140 2991 0.952 37 190
NaCl Sodium Chloride 1 Σ 356 365 1.025 38 191
HF Hydrogen fluoride 1 Σ 4477 4138 0.924 39 192
NH3 Ammonia 1 A1 3689 3337 0.905 40 193
    2 A1 1112 950 0.854 40 194
    3 E 3811 3444 0.904 40 195
    4 E 1790 1627 0.909 40 196
NaF sodium fluoride 1 Σ 539 536 0.994 41 197
MgH2 magnesium dihydride 2 Σu 1669 1572 0.942 42 198
    3 Πu 459 440 0.959 42 199
H2O2 Hydrogen peroxide 1 A 4138 3599 0.870 43 200
    2 A 1610 1402 0.871 43 201
    3 A 1164 877 0.754 43 202
    4 A 415 371 0.894 43 203
    5 B 4137 3608 0.872 43 204
    6 B 1493 1266 0.848 43 205
N2 Nitrogen diatomic 1 Σg 2730 2359 0.864 44 206
H2O Water 1 A1 4129 3657 0.886 45 207
    2 A1 1751 1595 0.911 45 208
    3 B2 4229 3756 0.888 45 209
F2 Fluorine diatomic 1 Σg 1264 917 0.726 46 210
Cl2 Chlorine diatomic 1 Σg 615 560 0.911 47 211
H2S Hydrogen sulfide 1 A1 2859 2615 0.915 48 212
    2 A1 1318 1183 0.898 48 213
    3 B2 2868 2626 0.916 48 214
AlH3 aluminum trihydride 1 A1' 2012 1900 0.944 49 215
    2 A2" 757 698 0.922 49 216
    3 E' 2000 1883 0.941 49 217
    4 E' 847 783 0.925 49 218
BeH2 beryllium dihydride 2 Σu 2288 2159 0.944 50 219
    3 Πu 744 698 0.938 50 220
LiF lithium fluoride 1 Σ 945 911 0.963 51 221
ClF Chlorine monofluoride 1 Σ 918 783 0.853 52 222
HOCl hypochlorous acid 1 A' 4131 3609 0.874 53 223
    2 A' 1389 1239 0.892 53 224
    3 A' 870 724 0.833 53 225
NH2OH hydroxylamine 1 A' 4177 3650 0.874 54 226
    2 A' 3708 3294 0.888 54 227
    3 A' 1820 1605 0.882 54 228
    4 A' 1524 1353 0.888 54 229
    5 A' 1238 1115 0.901 54 230
    6 A' 1114 895 0.804 54 231
    7 A" 3788 3359 0.887 54 232
    8 A" 1463 1295 0.885 54 233
    9 A" 446 386 0.865 54 234
PH3 Phosphine 1 A1 2536 2323 0.916 55 235
    2 A1 1101 992 0.901 55 236
    3 E 2533 2328 0.919 55 237
    4 E 1235 1118 0.906 55 238
SiH4 Silane 1 A1 2337 2187 0.936 56 239
    2 E 1043 975 0.934 56 240
    3 T2 2323 2191 0.943 56 241
    4 T2 1009 914 0.905 56 242
SiO Silicon monoxide 1 Σ 1408 1242 0.882 57 243
SiF silicon monofluoride 1 Σ 907 857 0.945 58 244
MgS magnesium sulfide 1 Σ 550 529 0.962 59 245
SiN Silicon nitride 1 Σ 970 1151 1.187 60 246
C2 Carbon diatomic 1 Σg 1904 1855 0.974 61 247
LiO lithium oxide 1 Σ 855 815 0.953 62 248
P2 Phosphorus diatomic 1 Σg 912 781 0.856 63 249
BS boron sulfide 1 Σ 1254 1180 0.941 64 250
AlS Aluminum sulfide 1 Σ 616 617 1.002 65 251
CP Carbon monophosphide 1 Σ 1021 1240 1.214 66 252
NaO sodium monoxide 1 Σ 526 492 0.936 67 253
SiS silicon monosulfide 1 Σ 816 750 0.919 68 254
BO boron monoxide 1 Σ 2082 1885 0.905 69 255
Si2 Silicon diatomic 1 Σg 574 511 0.890 70 256
BH3 boron trihydride 2 A2" 1222 1148 0.939 71 257
    3 E' 2750 2602 0.946 71 258
    4 E' 1293 1197 0.925 71 259
HCF Fluoromethylene 1 A' 3010 2643 0.878 72 260
    2 A' 1542 1403 0.910 72 261
    3 A' 1324 1189 0.898 72 262
H2S2 HSSH 1 A 2836 2556 0.901 73 263
    2 A 984 882 0.897 73 264
    3 A 562 515 0.915 73 265
    4 A 454 417 0.919 73 266
    5 B 2837 2559 0.902 73 267
    6 B 988 878 0.889 73 268
SiH3Cl chlorosilane 1 A1 2362 2201 0.932 74 269
    2 A1 1033 949 0.919 74 270
    3 A1 559 551 0.985 74 271
    4 E 2359 2195 0.930 74 272
    5 E 1036 954 0.921 74 273
    6 E 713 664 0.932 74 274
SiH3F monofluorosilane 1 A1 2360 2206 0.935 75 275
    2 A1 1072 990 0.923 75 276
    3 A1 936 872 0.931 75 277
    4 E 2348 2196 0.935 75 278
    5 E 1044 956 0.916 75 279
    6 E 784 728 0.928 75 280
AlCl Aluminum monochloride 1 Σ 475 482 1.014 76 281
AlF Aluminum monofluoride 1 Σ 842 802 0.953 77 282
BeF Beryllium monofluoride 1 Σ 1315 1247 0.949 78 283
BeH beryllium monohydride 1 Σ 2122 2061 0.971 79 284
BeS beryllium sulfide 1 Σ 1067 998 0.935 80 285
PH2 Phosphino radical 1 A1 2512 2310 0.920 81 286
    2 A1 1220 1102 0.903 81 287
SiH3 Silyl radical 1 A1 2306 2136 0.926 82 288
    2 A1 884 728 0.824 82 289
    3 E 2320 2185 0.942 82 290
    4 E 1010 922 0.913 82 291
BH Boron monohydride 1 Σ 2486 2367 0.952 83 292
NH2 Amino radical 1 A1 3602 3219 0.894 84 293
    2 A1 1641 1497 0.913 84 294
    3 B2 3688 3301 0.895 84 295
NH Imidogen 1 Σ 3512 3283 0.935 85 296
    1 Σ 3593 3314 0.922 85 297
SiH Silylidyne 1 Σ 2127 2043 0.960 86 298
BeCl beryllium chloride 1 Σ 846 847 1.000 87 299
HPO HPO 1 A' 2303 2095 0.910 88 300
    2 A' 1391 1188 0.854 88 301
    3 A' 1100 986 0.896 88 302
SiH2 silicon dihydride 1 A1 2157 1996 0.925 89 303
    2 A1 1104 999 0.905 89 304
    3 B2 2145 1993 0.929 89 305
SO Sulfur monoxide 1 Σ 1341 1151 0.858 90 306
    1 Σ 1355 1069 0.789 90 307
SH Mercapto radical 1 Σ 2840 2696 0.949 91 308
SiCl Clorosilylidyne 1 Σ 528 536 1.015 92 309
NF nitrogen fluoride 1 Σ 1265 1141 0.902 93 310
PH phosphorus monohydride 1 Σ 2496 2364 0.947 94 311
    1 Σ 2511 2415 0.962 94 312
AlH aluminum monohydride 1 Σ 1733 1682 0.971 95 313
HOF Hypofluorous acid 1 A' 4106 3537 0.861 96 314
    2 A' 1597 1393 0.872 96 315
    3 A' 1180 886 0.751 96 316
HNO Nitrosyl hydride 1 A' 3303 2684 0.813 97 317
    2 A' 1940 1565 0.807 97 318
    3 A' 1712 1501 0.877 97 319
MgH magnesium monohydride 1 Σ 1545 1493 0.966 98 320
Li2 Lithium diatomic 1 Σg 338 351 1.041 99 321
BH2 boron dihydride 2 A1 1103 954 0.865 100 322
AlH2 aluminum dihydride 1 A1 1933 1770 0.916 101 323
    2 A1 823 760 0.923 101 324
    3 B2 1949 1807 0.927 101 325
HBS hydrogen boron sulfide 1 Σ 2933 2736 0.933 102 326
    2 Σ 1238 1172 0.947 102 327
MgF Magnesium monofluoride 1 Σ 751 712 0.947 103 328
MgCl magnesium monochloride 1 Σ 467 462 0.990 104 329
ClO Monochlorine monoxide 1 Σ 846 854 1.009 105 330
SCl sulfur monochloride 1 Σ 594 575 0.968 106 331
PF phosphorus monofluoride 1 Σ 909 847 0.932 107 332
SF Monosulfur monofluoride 1 Σ 922 838 0.909 108 333
PCl phosphorus chloride 1 Σ 554 577 1.041 109 334
PN Phosphorus mononitride 1 Σ 1592 1337 0.840 110 335
B2H6 Diborane 1 Ag 2697 2524 0.936 111 336
    2 Ag 2237 2104 0.941 111 337
    3 Ag 1297 1180 0.910 111 338
    4 Ag 819 794 0.970 111 339
    5 Au 890 833 0.936 111 340
    6 B1g 2763 2591 0.938 111 341
    7 B1g 993 915 0.921 111 342
    8 B1u 2012 1915 0.952 111 343
    9 B1u 1062 973 0.916 111 344
    10 B2g 1897 1768 0.932 111 345
    11 B2g 900 850 0.944 111 346
    12 B2u 2779 2612 0.940 111 347
    13 B2u 1094 950 0.868 111 348
    14 B2u 412 368 0.893 111 349
    15 B3g 1160 1012 0.872 111 350
    16 B3u 2678 2525 0.943 111 351
    17 B3u 1783 1602 0.898 111 352
    18 B3u 1278 1177 0.921 111 353
BCl boron monochloride 1 Σ 852 840 0.986 112 354
HBO Boron hydride oxide 1 Σ 2989 2850 0.954 113 355
    2 Σ 2001 1826 0.912 113 356
    3 Π 861 756 0.878 113 357
BeOH beryllium hydroxide 2 A' 1326 1246 0.939 114 358
S2 Sulfur diatomic 1 Σg 818 726 0.887 115 359
Na2 Sodium diatomic 1 Σg 156 159 1.021 116 360

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.

200
150
100
50
0
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