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Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
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/aug-cc-pVQZ

Scale factor How many Source
Molecules Vibrations
0.909 ± 0.034 116 356 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 3086 2782 0.901 1 1
    2 A1 1993 1746 0.876 1 2
    3 A1 1650 1500 0.909 1 3
    4 B1 1337 1167 0.873 1 4
    5 B2 3155 2843 0.901 1 5
    6 B2 1371 1249 0.911 1 6
CH3OH Methyl alcohol 1 A' 4180 3681 0.881 2 7
    2 A' 3248 3000 0.924 2 8
    3 A' 3142 2844 0.905 2 9
    4 A' 1630 1477 0.906 2 10
    5 A' 1609 1455 0.904 2 11
    6 A' 1479 1345 0.909 2 12
    7 A' 1170 1060 0.906 2 13
    8 A' 1153 1033 0.896 2 14
    9 A" 3184 2960 0.930 2 15
    10 A" 1621 1477 0.911 2 16
    11 A" 1281 1165 0.910 2 17
    12 A" 306 200 0.654 2 18
CH4 Methane 1 A1 3148 2917 0.927 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 3158 2954 0.935 4 23
    2 A1g 1548 1388 0.897 4 24
    3 A1g 1049 995 0.949 4 25
    4 A1u 327 289 0.883 4 26
    5 A2u 3152 2896 0.919 4 27
    6 A2u 1522 1379 0.906 4 28
    7 Eg 3195 2969 0.929 4 29
    8 Eg 1614 1468 0.909 4 30
    9 Eg 1323 1190 0.899 4 31
    10 Eu 3222 2985 0.926 4 32
    11 Eu 1619 1469 0.908 4 33
    12 Eu 880 822 0.934 4 34
C2H4 Ethylene 1 Ag 3291 3026 0.920 5 35
    2 Ag 1816 1623 0.894 5 36
    3 Ag 1474 1342 0.910 5 37
    4 Au 1140 1023 0.898 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 892 826 0.926 5 43
    10 B3g 3343 3086 0.923 5 44
    11 B3g 1345 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 2211 1974 0.893 6 48
    3 Σu 3554 3289 0.925 6 49
    4 Πg 812 612 0.754 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 0.908 7 56
    6 E 1116 1015 0.910 7 57
CH3NH2 methyl amine 1 A' 3731 3361 0.901 8 58
    2 A' 3194 2961 0.927 8 59
    3 A' 3119 2820 0.904 8 60
    4 A' 1794 1623 0.905 8 61
    5 A' 1617 1473 0.911 8 62
    6 A' 1582 1430 0.904 8 63
    7 A' 1267 1130 0.892 8 64
    8 A' 1134 1044 0.921 8 65
    9 A' 896 780 0.870 8 66
    10 A" 3807 3427 0.900 8 67
    11 A" 3226 2985 0.925 8 68
    12 A" 1634 1485 0.909 8 69
    13 A" 1455 1335 0.917 8 70
    14 A" 1039     8 71
    15 A" 314 268 0.854 8 72
HCN Hydrogen cyanide 1 Σ 3607 3312 0.918 9 73
    2 Σ 2407 2089 0.868 9 74
    3 Π 876 712 0.812 9 75
CH3SH Methanethiol 1 A' 3271 3000 0.917 10 76
    2 A' 3190 2931 0.919 10 77
    3 A' 2854 2597 0.910 10 78
    4 A' 1607 1475 0.918 10 79
    5 A' 1484 1335 0.900 10 80
    6 A' 1194 1074 0.899 10 81
    7 A' 854 803 0.940 10 82
    8 A' 763 708 0.928 10 83
    9 A" 3274 3000 0.916 10 84
    10 A" 1592 1430 0.898 10 85
    11 A" 1056 976 0.924 10 86
N2H4 Hydrazine 1 A 3809 3398 0.892 11 87
    2 A 3718 3329 0.895 11 88
    3 A 1830 1642 0.897 11 89
    4 A 1439 1275 0.886 11 90
    5 A 1210 1076 0.890 11 91
    6 A 930 780 0.839 11 92
    7 A 468 377 0.804 11 93
    8 B 3814 3350 0.878 11 94
    9 B 3710 3314 0.893 11 95
    10 B 1814 1628 0.898 11 96
    11 B 1407 1275 0.906 11 97
    12 B 1050 966 0.920 11 98
CH3F Methyl fluoride 1 A1 3182 2930 0.921 12 99
    2 A1 1616 1464 0.906 12 100
    3 A1 1164 1049 0.901 12 101
    4 E 3258 3006 0.923 12 102
    5 E 1619 1467 0.906 12 103
    6 E 1306 1182 0.905 12 104
CH3PH2 Methyl phosphine 1 A 3252 3000 0.922 13 105
    2 A 3169 2938 0.927 13 106
    3 A 2519 2297 0.912 13 107
    4 A 1586 1450 0.914 13 108
    5 A 1449 1238 0.854 13 109
    6 A 1212 1086 0.896 13 110
    7 A 1079 977 0.906 13 111
    8 A 787 740 0.941 13 112
    9 A 729 677 0.928 13 113
    10 A 3237 2992 0.924 13 114
    11 A 2515 2312 0.919 13 115
    12 A 1594 1450 0.910 13 116
    13 A 1116 1017 0.911 13 117
    15 A 247 207 0.839 13 118
CO Carbon monoxide 1 Σ 2426 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 209 187 0.893 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 951 868 0.912 16 136
    12 E 558 540 0.968 16 137
BeO beryllium oxide 1 Σ 1724 1457 0.845 17 138
MgO magnesium oxide 1 Σ 818 785 0.960 18 139
LiOH lithium hydroxide 1 Σ 4321 3688 0.853 19 140
    2 Σ 971 871 0.896 19 141
    3 Π 357 257 0.718 19 142
NaOH sodium hydroxide 1 Σ 4270 3637 0.852 20 143
    2 Σ 566 540 0.955 20 144
    3 Π 308 300 0.973 20 145
H2 Hydrogen diatomic 1 Σg 4582 4401 0.961 21 146
Si2H6 disilane 1 A1g 2318 2152 0.928 22 147
    2 A1g 1022 909 0.889 22 148
    3 A1g 442 434 0.982 22 149
    4 A1u 131 131 0.997 22 150
    5 A2u 2304 2154 0.935 22 151
    6 A2u 940 844 0.897 22 152
    7 Eg 2299 2155 0.937 22 153
    8 Eg 1019 929 0.912 22 154
    9 Eg 689 625 0.907 22 155
    10 Eu 2309 2179 0.944 22 156
    11 Eu 1034 940 0.909 22 157
    12 Eu 402 379 0.944 22 158
CH2NH Methanimine 1 A' 3705 3263 0.881 23 159
    2 A' 3282 3024 0.921 23 160
    3 A' 3192 2914 0.913 23 161
    4 A' 1863 1638 0.879 23 162
    5 A' 1604 1452 0.905 23 163
    6 A' 1480 1344 0.908 23 164
    7 A' 1153 1058 0.918 23 165
    8 A" 1253 1127 0.900 23 166
    9 A" 1228 1061 0.864 23 167
CN Cyano radical 1 Σ 2025 2069 1.022 24 168
HCO Formyl radical 1 A' 2858 2434 0.852 25 169
    2 A' 2119 1868 0.882 25 170
    3 A' 1223 1081 0.884 25 171
CS carbon monosulfide 1 Σ 1422 1285 0.904 26 172
HO2 Hydroperoxy radical 1 A' 4058 3436 0.847 27 173
    2 A' 1606 1392 0.867 27 174
    3 A' 1266 1098 0.867 27 175
CH Methylidyne 1 Σ 3349 3145 0.939 28 176
OH Hydroxyl radical 1 Σ 4041 3738 0.925 29 177
CCl carbon monochloride 1 Σ 872 877 1.006 30 178
HCP HCP 1 Σ 3513 3217 0.916 31 179
    2 Σ 1466 1278 0.872 31 180
    3 Π 827 674 0.815 31 181
HNC hydrogen isocyanide 1 Σ 4046 3653 0.903 32 182
    2 Σ 2284 2029 0.888 32 183
    3 Π 540 477 0.883 32 184
LiCl lithium chloride 1 Σ 641 643 1.002 33 185
LiH Lithium Hydride 1 Σ 1427 1405 0.985 34 186
NaH sodium hydride 1 Σ 1175 1172 0.997 35 187
HCl Hydrogen chloride 1 Σ 3139 2991 0.953 36 188
NaCl Sodium Chloride 1 Σ 356 365 1.024 37 189
HF Hydrogen fluoride 1 Σ 4472 4138 0.925 38 190
NH3 Ammonia 1 A1 3690 3337 0.904 39 191
    2 A1 1095 950 0.867 39 192
    3 E 3815 3444 0.903 39 193
    4 E 1787 1627 0.911 39 194
NaF sodium fluoride 1 Σ 542 536 0.989 40 195
MgH2 magnesium dihydride 2 Σu 1668 1572 0.942 41 196
    3 Πu 459 440 0.958 41 197
H2O2 Hydrogen peroxide 1 A 4137 3599 0.870 42 198
    2 A 1609 1402 0.871 42 199
    3 A 1163 877 0.754 42 200
    4 A 408 371 0.909 42 201
    5 B 4136 3608 0.872 42 202
    6 B 1491 1266 0.849 42 203
N2 Nitrogen diatomic 1 Σg 2729 2359 0.864 43 204
H2O Water 1 A1 4130 3657 0.886 44 205
    2 A1 1748 1595 0.912 44 206
    3 B2 4230 3756 0.888 44 207
F2 Fluorine diatomic 1 Σg 1266 917 0.725 45 208
Cl2 Chlorine diatomic 1 Σg 615 560 0.910 46 209
H2S Hydrogen sulfide 1 A1 2859 2615 0.915 47 210
    2 A1 1317 1183 0.898 47 211
    3 B2 2868 2626 0.916 47 212
AlH3 aluminum trihydride 1 A1' 2015 1900 0.943 48 213
    2 A2" 756 698 0.923 48 214
    3 E' 2003 1883 0.940 48 215
    4 E' 846 783 0.926 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 942 911 0.966 50 219
ClF Chlorine monofluoride 1 Σ 918 783 0.854 51 220
HOCl hypochlorous acid 1 A' 4131 3609 0.874 52 221
    2 A' 1385 1239 0.894 52 222
    3 A' 871 724 0.832 52 223
NH2OH hydroxylamine 1 A' 4174 3650 0.874 53 224
    2 A' 3708 3294 0.888 53 225
    3 A' 1819 1605 0.882 53 226
    4 A' 1522 1353 0.889 53 227
    5 A' 1236 1115 0.902 53 228
    6 A' 1112 895 0.805 53 229
    7 A" 3788 3359 0.887 53 230
    8 A" 1463 1295 0.885 53 231
    9 A" 448 386 0.862 53 232
PH3 Phosphine 1 A1 2536 2323 0.916 54 233
    2 A1 1100 992 0.902 54 234
    3 E 2533 2328 0.919 54 235
    4 E 1234 1118 0.906 54 236
SiH4 Silane 1 A1 2337 2187 0.936 55 237
    2 E 1043 975 0.935 55 238
    3 T2 2323 2191 0.943 55 239
    4 T2 1009 914 0.906 55 240
SiO Silicon monoxide 1 Σ 1405 1242 0.884 56 241
SiF silicon monofluoride 1 Σ 904 857 0.948 57 242
MgS magnesium sulfide 1 Σ 549 529 0.963 58 243
C2 Carbon diatomic 1 Σg 1904 1855 0.974 59 244
LiO lithium oxide 1 Σ 849 815 0.959 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 615 617 1.003 63 248
NaO sodium monoxide 1 Σ 503 492 0.979 64 249
SiS silicon monosulfide 1 Σ 815 750 0.920 65 250
BO boron monoxide 1 Σ 2081 1885 0.906 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' 3011 2643 0.878 68 255
    2 A' 1539 1403 0.912 68 256
    3 A' 1322 1189 0.899 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 453 417 0.922 69 261
    5 B 2836 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 1032 949 0.919 70 265
    3 A1 557 551 0.989 70 266
    4 E 2359 2195 0.931 70 267
    5 E 1036 954 0.921 70 268
    6 E 712 664 0.932 70 269
SiH3F monofluorosilane 1 A1 2360 2206 0.935 71 270
    2 A1 1071 990 0.925 71 271
    3 A1 934 872 0.934 71 272
    4 E 2348 2196 0.935 71 273
    5 E 1043 956 0.916 71 274
    6 E 783 728 0.929 71 275
AlCl Aluminum monochloride 1 Σ 474 482 1.015 72 276
AlF Aluminum monofluoride 1 Σ 838 802 0.957 73 277
BeF Beryllium monofluoride 1 Σ 1312 1247 0.951 74 278
BeH beryllium monohydride 1 Σ 2124 2061 0.970 75 279
BeS beryllium sulfide 1 Σ 1065 998 0.937 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 2488 2367 0.951 78 285
NH2 Amino radical 1 A1 3605 3219 0.893 79 286
    2 A1 1637 1497 0.915 79 287
    3 B2 3692 3301 0.894 79 288
NH Imidogen 1 Σ 3513 3283 0.934 80 289
    1 Σ 3596 3314 0.922 80 290
SiH Silylidyne 1 Σ 2128 2043 0.960 81 291
BeCl beryllium monochloride 1 Σ 846 847 1.001 82 292
HPO HPO 1 A' 2305 2095 0.909 83 293
    2 A' 1389 1188 0.855 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 1340 1151 0.859 85 299
    1 Σ 1354 1069 0.789 85 300
HS Mercapto radical 1 Σ 2841 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 0.862 90 305
    2 A' 1596 1393 0.873 90 306
    3 A' 1181 886 0.750 90 307
HNO Nitrosyl hydride 1 A' 3307 2684 0.812 91 308
    2 A' 1937 1565 0.808 91 309
    3 A' 1709 1501 0.878 91 310
Li2 Lithium diatomic 1 Σg 337 351 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 822 760 0.924 94 314
    3 B2 1950 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 0.971 97 319
SF Monosulfur monofluoride 1 Σ 920 838 0.910 98 320
PN Phosphorus mononitride 1 Σ 1591 1337 0.840 99 321
B2H6 Diborane 1 Ag 2697 2524 0.936 100 322
    2 Ag 2238 2104 0.940 100 323
    3 Ag 1297 1180 0.910 100 324
    4 Ag 819 794 0.969 100 325
    5 Au 890 833 0.936 100 326
    6 B1g 2764 2591 0.938 100 327
    7 B1g 993 915 0.922 100 328
    8 B1u 2013 1915 0.951 100 329
    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 2780 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 0.987 101 340
HBO Boron hydride oxide 1 Σ 2988 2850 0.954 102 341
    2 Σ 1999 1826 0.913 102 342
    3 Π 860 756 0.879 102 343
S2 Sulfur diatomic 1 Σg 817 726 0.888 103 344
Na2 Sodium diatomic 1 Σg 155 159 1.024 104 345

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.

180
160
140
120
100
80
60
40
20
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