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Release 17bSeptember 2015
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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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 3149 2917 0.926 3 19
    2 E 1667 1534 0.920 3 20
    3 T2 3246 3019 0.930 3 21
    4 T2 1454 1306 0.898 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 3349 3145 0.939 28 176
OH Hydroxyl radical 1 Σ 4042 3738 0.925 29 177
CCl carbon monochloride 1 Σ 871 877 1.006 30 178
HCP HCP 1 Σ 3514 3217 0.916 31 179
    2 Σ 1467 1278 0.871 31 180
    3 Π 827 674 0.815 31 181
HNC hydrogen isocyanide 1 Σ 4047 3653 0.903 32 182
    2 Σ 2286 2029 0.888 32 183
    3 Π 543 477 0.879 32 184
LiCl lithium chloride 1 Σ 642 643 1.001 33 185
LiH Lithium Hydride 1 Σ 1429 1405 0.983 34 186
NaH sodium hydride 1 Σ 1164 1172 1.007 35 187
HCl Hydrogen chloride 1 Σ 3140 2991 0.952 36 188
NaCl Sodium Chloride 1 Σ 356 365 1.025 37 189
HF Hydrogen fluoride 1 Σ 4477 4138 0.924 38 190
NH3 Ammonia 1 A1 3689 3337 0.905 39 191
    2 A1 1112 950 0.854 39 192
    3 E 3811 3444 0.904 39 193
    4 E 1790 1627 0.909 39 194
NaF sodium fluoride 1 Σ 539 536 0.994 40 195
MgH2 magnesium dihydride 2 Σu 1669 1572 0.942 41 196
    3 Πu 459 440 0.959 41 197
H2O2 Hydrogen peroxide 1 A 4138 3599 0.870 42 198
    2 A 1610 1402 0.871 42 199
    3 A 1164 877 0.754 42 200
    4 A 415 371 0.894 42 201
    5 B 4137 3608 0.872 42 202
    6 B 1493 1266 0.848 42 203
N2 Nitrogen diatomic 1 Σg 2730 2359 0.864 43 204
H2O Water 1 A1 4129 3657 0.886 44 205
    2 A1 1751 1595 0.911 44 206
    3 B2 4229 3756 0.888 44 207
F2 Fluorine diatomic 1 Σg 1264 917 0.726 45 208
Cl2 Chlorine diatomic 1 Σg 615 560 0.911 46 209
H2S Hydrogen sulfide 1 A1 2859 2615 0.915 47 210
    2 A1 1318 1183 0.898 47 211
    3 B2 2868 2626 0.916 47 212
AlH3 aluminum trihydride 1 A1' 2012 1900 0.944 48 213
    2 A2" 757 698 0.922 48 214
    3 E' 2000 1883 0.941 48 215
    4 E' 847 783 0.925 48 216
BeH2 beryllium dihydride 2 Σu 2288 2159 0.944 49 217
    3 Πu 744 698 0.938 49 218
LiF lithium fluoride 1 Σ 945 911 0.963 50 219
ClF Chlorine monofluoride 1 Σ 918 783 0.853 51 220
HOCl hypochlorous acid 1 A' 4131 3609 0.874 52 221
    2 A' 1389 1239 0.892 52 222
    3 A' 870 724 0.833 52 223
NH2OH hydroxylamine 1 A' 4177 3650 0.874 53 224
    2 A' 3708 3294 0.888 53 225
    3 A' 1820 1605 0.882 53 226
    4 A' 1524 1353 0.888 53 227
    5 A' 1238 1115 0.901 53 228
    6 A' 1114 895 0.804 53 229
    7 A" 3788 3359 0.887 53 230
    8 A" 1463 1295 0.885 53 231
    9 A" 446 386 0.865 53 232
PH3 Phosphine 1 A1 2536 2323 0.916 54 233
    2 A1 1101 992 0.901 54 234
    3 E 2533 2328 0.919 54 235
    4 E 1235 1118 0.906 54 236
SiH4 Silane 1 A1 2337 2187 0.936 55 237
    2 E 1043 975 0.934 55 238
    3 T2 2323 2191 0.943 55 239
    4 T2 1009 914 0.905 55 240
SiO Silicon monoxide 1 Σ 1408 1242 0.882 56 241
SiF silicon monofluoride 1 Σ 907 857 0.945 57 242
MgS magnesium sulfide 1 Σ 550 529 0.962 58 243
C2 Carbon diatomic 1 Σg 1904 1855 0.974 59 244
LiO lithium oxide 1 Σ 855 815 0.953 60 245
P2 Phosphorus diatomic 1 Σg 912 781 0.856 61 246
BS boron sulfide 1 Σ 1254 1180 0.941 62 247
AlS Aluminum sulfide 1 Σ 616 617 1.002 63 248
NaO sodium monoxide 1 Σ 526 492 0.936 64 249
SiS silicon monosulfide 1 Σ 816 750 0.919 65 250
BO boron monoxide 1 Σ 2082 1885 0.905 66 251
BH3 boron trihydride 2 A2" 1222 1148 0.939 67 252
    3 E' 2750 2602 0.946 67 253
    4 E' 1293 1197 0.925 67 254
HCF Fluoromethylene 1 A' 3010 2643 0.878 68 255
    2 A' 1542 1403 0.910 68 256
    3 A' 1324 1189 0.898 68 257
H2S2 Disulfane 1 A 2836 2556 0.901 69 258
    2 A 984 882 0.897 69 259
    3 A 562 515 0.915 69 260
    4 A 454 417 0.919 69 261
    5 B 2837 2559 0.902 69 262
    6 B 988 878 0.889 69 263
SiH3Cl chlorosilane 1 A1 2362 2201 0.932 70 264
    2 A1 1033 949 0.919 70 265
    3 A1 559 551 0.985 70 266
    4 E 2359 2195 0.930 70 267
    5 E 1036 954 0.921 70 268
    6 E 713 664 0.932 70 269
SiH3F monofluorosilane 1 A1 2360 2206 0.935 71 270
    2 A1 1072 990 0.923 71 271
    3 A1 936 872 0.931 71 272
    4 E 2348 2196 0.935 71 273
    5 E 1044 956 0.916 71 274
    6 E 784 728 0.928 71 275
AlCl Aluminum monochloride 1 Σ 475 482 1.014 72 276
AlF Aluminum monofluoride 1 Σ 842 802 0.953 73 277
BeF Beryllium monofluoride 1 Σ 1315 1247 0.949 74 278
BeH beryllium monohydride 1 Σ 2122 2061 0.971 75 279
BeS beryllium sulfide 1 Σ 1067 998 0.935 76 280
SiH3 Silyl radical 1 A1 2306 2136 0.926 77 281
    2 A1 884 728 0.824 77 282
    3 E 2320 2185 0.942 77 283
    4 E 1010 922 0.913 77 284
BH Boron monohydride 1 Σ 2486 2367 0.952 78 285
NH2 Amino radical 1 A1 3602 3219 0.894 79 286
    2 A1 1641 1497 0.913 79 287
    3 B2 3688 3301 0.895 79 288
NH Imidogen 1 Σ 3512 3283 0.935 80 289
    1 Σ 3593 3314 0.922 80 290
SiH Silylidyne 1 Σ 2127 2043 0.960 81 291
BeCl beryllium chloride 1 Σ 846 847 1.000 82 292
HPO HPO 1 A' 2303 2095 0.910 83 293
    2 A' 1391 1188 0.854 83 294
    3 A' 1100 986 0.896 83 295
SiH2 silicon dihydride 1 A1 2157 1996 0.925 84 296
    2 A1 1104 999 0.905 84 297
    3 B2 2145 1993 0.929 84 298
SO Sulfur monoxide 1 Σ 1341 1151 0.858 85 299
    1 Σ 1355 1069 0.789 85 300
SH Mercapto radical 1 Σ 2840 2696 0.949 86 301
NF nitrogen fluoride 1 Σ 1265 1141 0.902 87 302
PH phosphorus monohydride 1 Σ 2511 2415 0.962 88 303
AlH aluminum monohydride 1 Σ 1733 1682 0.971 89 304
HOF Hypofluorous acid 1 A' 4106 3537 0.861 90 305
    2 A' 1597 1393 0.872 90 306
    3 A' 1180 886 0.751 90 307
HNO Nitrosyl hydride 1 A' 3303 2684 0.813 91 308
    2 A' 1940 1565 0.807 91 309
    3 A' 1712 1501 0.877 91 310
Li2 Lithium diatomic 1 Σg 338 351 1.041 92 311
BH2 boron dihydride 2 A1 1103 954 0.865 93 312
AlH2 aluminum dihydride 1 A1 1933 1770 0.916 94 313
    2 A1 823 760 0.923 94 314
    3 B2 1949 1807 0.927 94 315
HBS hydrogen boron sulfide 1 Σ 2933 2736 0.933 95 316
    2 Σ 1238 1172 0.947 95 317
ClO Monochlorine monoxide 1 Σ 846 854 1.009 96 318
SCl sulfur monochloride 1 Σ 594 577 0.972 97 319
SF Monosulfur monofluoride 1 Σ 922 838 0.909 98 320
PN Phosphorus mononitride 1 Σ 1592 1337 0.840 99 321
B2H6 Diborane 1 Ag 2697 2524 0.936 100 322
    2 Ag 2237 2104 0.941 100 323
    3 Ag 1297 1180 0.910 100 324
    4 Ag 819 794 0.970 100 325
    5 Au 890 833 0.936 100 326
    6 B1g 2763 2591 0.938 100 327
    7 B1g 993 915 0.921 100 328
    8 B1u 2012 1915 0.952 100 329
    9 B1u 1062 973 0.916 100 330
    10 B2g 1897 1768 0.932 100 331
    11 B2g 900 850 0.944 100 332
    12 B2u 2779 2612 0.940 100 333
    13 B2u 1094 950 0.868 100 334
    14 B2u 412 368 0.893 100 335
    15 B3g 1160 1012 0.872 100 336
    16 B3u 2678 2525 0.943 100 337
    17 B3u 1783 1602 0.898 100 338
    18 B3u 1278 1177 0.921 100 339
BCl boron monochloride 1 Σ 852 840 0.986 101 340
HBO Boron hydride oxide 1 Σ 2989 2850 0.954 102 341
    2 Σ 2001 1826 0.912 102 342
    3 Π 861 756 0.878 102 343
S2 Sulfur diatomic 1 Σg 818 726 0.887 103 344
Na2 Sodium diatomic 1 Σg 156 159 1.021 104 345

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