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Release 18October 2016
NIST Standard Reference Database 101
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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at MP2/aug-cc-pVTZ

Scale factor How many Source
Molecules Vibrations
0.953 ± 0.033 117 358 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2972 2782 0.936 1 1
    2 A1 1753 1746 0.996 1 2
    3 A1 1540 1500 0.974 1 3
    4 B1 1197 1167 0.975 1 4
    5 B2 3046 2843 0.933 1 5
    6 B2 1267 1249 0.986 1 6
CH3OH Methyl alcohol 1 A' 3855 3681 0.955 2 7
    2 A' 3182 3000 0.943 2 8
    3 A' 3053 2844 0.931 2 9
    4 A' 1536 1477 0.962 2 10
    5 A' 1492 1455 0.975 2 11
    6 A' 1372 1345 0.980 2 12
    7 A' 1089 1060 0.973 2 13
    8 A' 1057 1033 0.977 2 14
    9 A" 3124 2960 0.947 2 15
    10 A" 1526 1477 0.968 2 16
    11 A" 1184 1165 0.984 2 17
    12 A" 297 200 0.673 2 18
CH4 Methane 1 A1 3068 2917 0.951 3 19
    2 E 1589 1534 0.966 3 20
    3 T2 3204 3019 0.942 3 21
    4 T2 1356 1306 0.963 3 22
C2H6 Ethane 1 A1g 3073 2954 0.961 4 23
    2 A1g 1432 1388 0.969 4 24
    3 A1g 1027 995 0.969 4 25
    4 A1u 316 289 0.914 4 26
    5 A2u 3075 2896 0.942 4 27
    6 A2u 1417 1379 0.973 4 28
    7 Eg 3147 2969 0.943 4 29
    8 Eg 1527 1468 0.962 4 30
    9 Eg 1232 1190 0.966 4 31
    10 Eu 3169 2985 0.942 4 32
    11 Eu 1526 1469 0.963 4 33
    12 Eu 829 822 0.992 4 34
C2H4 Ethylene 1 Ag 3192 3026 0.948 5 35
    2 Ag 1678 1623 0.967 5 36
    3 Ag 1380 1342 0.973 5 37
    4 Au 1047 1023 0.977 5 38
    5 B1u 3173 2989 0.942 5 39
    6 B1u 1479 1444 0.976 5 40
    7 B2g 946 940 0.993 5 41
    8 B2u 3288 3105 0.944 5 42
    9 B2u 823 826 1.003 5 43
    10 B3g 3261 3086 0.946 5 44
    11 B3g 1245 1217 0.978 5 45
    12 B3u 976 949 0.973 5 46
C2H2 Acetylene 1 Σg 3534 3374 0.955 6 47
    2 Σg 1968 1974 1.003 6 48
    3 Σu 3432 3289 0.958 6 49
    4 Π 601 612 1.018 6 50
    5 Πu 754 730 0.968 6 51
CH3Cl Methyl chloride 1 A1 3111 2966 0.953 7 52
    2 A1 1401 1355 0.967 7 53
    3 A1 763 732 0.959 7 54
    4 E 3223 3042 0.944 7 55
    5 E 1511 1455 0.963 7 56
    6 E 1050 1015 0.967 7 57
CH3NH2 methyl amine 1 A' 3534 3361 0.951 8 58
    2 A' 3128 2961 0.947 8 59
    3 A' 3041 2820 0.927 8 60
    4 A' 1659 1623 0.978 8 61
    5 A' 1522 1473 0.968 8 62
    6 A' 1467 1430 0.975 8 63
    7 A' 1181 1130 0.957 8 64
    8 A' 1077 1044 0.969 8 65
    9 A' 841 780 0.928 8 66
    10 A" 3627 3427 0.945 8 67
    11 A" 3167 2985 0.942 8 68
    12 A" 1542 1485 0.963 8 69
    13 A" 1352 1335 0.987 8 70
    14 A" 977     8 71
    15 A" 298 268 0.901 8 72
HCN Hydrogen cyanide 1 Σ 3463 3312 0.956 9 73
    2 Σ 2022 2089 1.033 9 74
    3 Π 720 712 0.989 9 75
CH3SH Methanethiol 1 A' 3193 3000 0.940 10 76
    2 A' 3092 2931 0.948 10 77
    3 A' 2765 2597 0.939 10 78
    4 A' 1513 1475 0.975 10 79
    5 A' 1372 1335 0.973 10 80
    6 A' 1106 1074 0.971 10 81
    7 A' 812 803 0.989 10 82
    8 A' 736 708 0.962 10 83
    9 A" 3195 3000 0.939 10 84
    10 A" 1498 1430 0.955 10 85
    11 A" 991 976 0.985 10 86
CO2 Carbon dioxide 1 Σg 1326 1333 1.005 11 87
    2 Σu 2401 2349 0.978 11 88
    3 Πu 659 667 1.012 11 89
N2H4 Hydrazine 1 A 3617 3398 0.939 12 90
    2 A 3509 3329 0.949 12 91
    3 A 1687 1642 0.973 12 92
    4 A 1339 1275 0.952 12 93
    5 A 1130 1076 0.952 12 94
    6 A 831 780 0.939 12 95
    7 A 426 377 0.884 12 96
    8 B 3621 3350 0.925 12 97
    9 B 3505 3314 0.946 12 98
    10 B 1675 1628 0.972 12 99
    11 B 1304 1275 0.978 12 100
    12 B 1002 966 0.964 12 101
CH3F Methyl fluoride 1 A1 3087 2930 0.949 13 102
    2 A1 1506 1464 0.972 13 103
    3 A1 1073 1049 0.978 13 104
    4 E 3189 3006 0.943 13 105
    5 E 1528 1467 0.960 13 106
    6 E 1210 1182 0.977 13 107
CH3PH2 Methyl phosphine 1 A' 3188 3000 0.941 14 108
    2 A' 3082 2938 0.953 14 109
    3 A' 2454 2297 0.936 14 110
    4 A' 1492 1450 0.972 14 111
    5 A' 1332 1238 0.930 14 112
    6 A' 1133 1086 0.959 14 113
    7 A' 998 977 0.978 14 114
    8 A' 746 740 0.992 14 115
    9 A' 695 677 0.975 14 116
    10 A" 3174 2992 0.943 14 117
    11 A" 2463 2312 0.939 14 118
    12 A" 1499 1450 0.967 14 119
    13 A" 1047 1017 0.971 14 120
    15 A" 238 207 0.869 14 121
CO Carbon monoxide 1 Σ 2110 2170 1.029 15 122
H2CS Thioformaldehyde 1 A1 3105 2971 0.957 16 123
    2 A1 1498 1456 0.971 16 124
    3 A1 1097 1059 0.965 16 125
    4 B1 1013 990 0.977 16 126
    5 B2 3198 3025 0.946 16 127
    6 B2 1009 991 0.982 16 128
CH3SiH3 methyl silane 1 A1 3074 2898 0.943 17 129
    2 A1 2274 2166 0.953 17 130
    3 A1 1296 1260 0.972 17 131
    4 A1 965 940 0.974 17 132
    5 A1 713 700 0.981 17 133
    6 A2 207 187 0.902 17 134
    7 E 3170 2982 0.941 17 135
    8 E 2275 2169 0.954 17 136
    9 E 1482 1403 0.947 17 137
    10 E 984 980 0.996 17 138
    11 E 895 868 0.970 17 139
    12 E 522 540 1.034 17 140
BeO beryllium oxide 1 Σ 1391 1457 1.047 18 141
MgO magnesium oxide 1 Σ 1009 785 0.778 19 142
LiOH lithium hydroxide 1 Σ 3998 3688 0.922 20 143
    2 Σ 922 871 0.944 20 144
    3 Π 352 257 0.728 20 145
NaOH sodium hydroxide 1 Σ 3962 3637 0.918 21 146
    2 Σ 540 540 1.001 21 147
    3 Π 224 300 1.342 21 148
H2 Hydrogen diatomic 1 Σg 4518 4401 0.974 22 149
Si2H6 disilane 1 A1g 2270 2152 0.948 23 150
    2 A1g 942 909 0.965 23 151
    3 A1g 441 434 0.985 23 152
    4 A1u 141 131 0.927 23 153
    5 A2u 2263 2154 0.952 23 154
    6 A2u 866 844 0.974 23 155
    7 Eg 2273 2155 0.948 23 156
    8 Eg 964 929 0.964 23 157
    9 Eg 642 625 0.973 23 158
    10 Eu 2282 2179 0.955 23 159
    11 Eu 978 940 0.961 23 160
    12 Eu 371 379 1.021 23 161
CH2NH Methanimine 1 A' 3474 3263 0.939 24 162
    2 A' 3195 3024 0.947 24 163
    3 A' 3088 2914 0.944 24 164
    4 A' 1669 1638 0.982 24 165
    5 A' 1487 1452 0.977 24 166
    6 A' 1366 1344 0.984 24 167
    7 A' 1069 1058 0.990 24 168
    8 A" 1162 1127 0.970 24 169
    9 A" 1091 1061 0.972 24 170
CN Cyano radical 1 Σ 2896 2069 0.714 25 171
HCO Formyl radical 1 A' 2766 2434 0.880 26 172
    2 A' 1919 1868 0.973 26 173
    3 A' 1108 1081 0.976 26 174
CS carbon monosulfide 1 Σ 1296 1285 0.991 27 175
HO2 Hydroperoxy radical 1 A' 3659 3436 0.939 28 176
    2 A' 1450 1392 0.960 28 177
    3 A' 1223 1098 0.897 28 178
CH Methylidyne 1 Σ 2947 2861 0.971 29 179
    1 Σ 3205 3145 0.981 29 180
OH Hydroxyl radical 1 Σ 3794 3738 0.985 30 181
CF Fluoromethylidyne 1 Σ 1317 1308 0.993 31 182
CCl carbon monochloride 1 Σ 894 877 0.981 32 183
HCP HCP 1 Σ 3353 3217 0.959 33 184
    2 Σ 1245 1278 1.026 33 185
    3 Π 679 674 0.994 33 186
HNC hydrogen isocyanide 1 Σ 3819 3653 0.956 34 187
    2 Σ 2018 2029 1.006 34 188
    3 Π 484 477 0.986 34 189
LiCl lithium chloride 1 Σ 628 643 1.024 35 190
LiH Lithium Hydride 1 Σ 1416 1405 0.993 36 191
NaH sodium hydride 1 Σ 1162 1172 1.009 37 192
HCl Hydrogen chloride 1 Σ 3044 2991 0.982 38 193
NaCl Sodium Chloride 1 Σ 347 365 1.051 39 194
HF Hydrogen fluoride 1 Σ 4123 4138 1.004 40 195
NH3 Ammonia 1 A1 3503 3337 0.953 41 196
    2 A1 1038 950 0.916 41 197
    3 E 3650 3444 0.943 41 198
    4 E 1669 1627 0.975 41 199
NaF sodium fluoride 1 Σ 525 536 1.021 42 200
MgH2 magnesium dihydride 2 Σu 1657 1572 0.949 43 201
    3 Πu 447 440 0.983 43 202
H2O2 Hydrogen peroxide 1 A 3787 3599 0.950 44 203
    2 A 1422 1402 0.986 44 204
    3 A 926 877 0.947 44 205
    4 A 385 371 0.962 44 206
    5 B 3787 3608 0.953 44 207
    6 B 1320 1266 0.959 44 208
N2 Nitrogen diatomic 1 Σg 2187 2359 1.079 45 209
H2O Water 1 A1 3822 3657 0.957 46 210
    2 A1 1628 1595 0.979 46 211
    3 B2 3948 3756 0.951 46 212
F2 Fluorine diatomic 1 Σg 1003 917 0.914 47 213
Cl2 Chlorine diatomic 1 Σg 573 560 0.976 48 214
H2S Hydrogen sulfide 1 A1 2774 2615 0.943 49 215
    2 A1 1211 1183 0.977 49 216
    3 B2 2794 2626 0.940 49 217
AlH3 aluminum trihydride 1 A1' 1977 1900 0.961 50 218
    2 A2" 730 698 0.956 50 219
    3 E' 1978 1883 0.952 50 220
    4 E' 806 783 0.972 50 221
BeH2 beryllium dihydride 2 Σu 2266 2159 0.953 51 222
    3 Πu 718 698 0.972 51 223
LiF lithium fluoride 1 Σ 876 911 1.039 52 224
ClF Chlorine monofluoride 1 Σ 799 783 0.980 53 225
HOCl hypochlorous acid 1 A' 3768 3609 0.958 54 226
    2 A' 1262 1239 0.982 54 227
    3 A' 766 724 0.946 54 228
NH2OH hydroxylamine 1 A' 3837 3650 0.951 55 229
    2 A' 3485 3294 0.945 55 230
    3 A' 1665 1605 0.964 55 231
    4 A' 1396 1353 0.969 55 232
    5 A' 1153 1115 0.968 55 233
    6 A' 935 895 0.958 55 234
    7 A" 3582 3359 0.938 55 235
    8 A" 1334 1295 0.970 55 236
    9 A" 415 386 0.930 55 237
PH3 Phosphine 1 A1 2470 2323 0.940 56 238
    2 A1 1011 992 0.981 56 239
    3 E 2483 2328 0.938 56 240
    4 E 1159 1118 0.965 56 241
SiH4 Silane 1 A1 2296 2187 0.953 57 242
    2 E 1002 975 0.973 57 243
    3 T2 2301 2191 0.952 57 244
    4 T2 946 914 0.966 57 245
SiO Silicon monoxide 1 Σ 1177 1242 1.055 58 246
SiF silicon monofluoride 1 Σ 830 857 1.032 59 247
MgS magnesium sulfide 1 Σ 556 529 0.950 60 248
SiN Silicon nitride 1 Σ 1512 1151 0.762 61 249
C2 Carbon diatomic 1 Σg 1876 1855 0.989 62 250
LiO lithium oxide 1 Σ 791 815 1.030 63 251
P2 Phosphorus diatomic 1 Σg 726 781 1.076 64 252
BS boron sulfide 1 Σ 1207 1180 0.978 65 253
AlS Aluminum sulfide 1 Σ 701 617 0.881 66 254
CP Carbon monophosphide 1 Σ 1271 1240 0.975 67 255
NaO sodium monoxide 1 Σ 474 492 1.039 68 256
SiS silicon monosulfide 1 Σ 744 750 1.008 69 257
BO boron monoxide 1 Σ 1899 1885 0.993 70 258
BH3 boron trihydride 2 A2" 1174 1148 0.978 71 259
    3 E' 2747 2602 0.947 71 260
    4 E' 1237 1197 0.968 71 261
HCF Fluoromethylene 1 A' 2881 2643 0.918 72 262
    2 A' 1456 1403 0.964 72 263
    3 A' 1226 1189 0.970 72 264
H2S2 Disulfane 1 A 2727 2556 0.937 73 265
    2 A 909 882 0.970 73 266
    3 A 534 515 0.963 73 267
    4 A 437 417 0.955 73 268
    5 B 2729 2559 0.938 73 269
    6 B 905 878 0.970 73 270
SiH3Cl chlorosilane 1 A1 2306 2201 0.955 74 271
    2 A1 970 949 0.978 74 272
    3 A1 553 551 0.996 74 273
    4 E 2318 2195 0.947 74 274
    5 E 979 954 0.974 74 275
    6 E 672 664 0.988 74 276
SiH3F monofluorosilane 1 A1 2315 2206 0.953 75 277
    2 A1 1012 990 0.978 75 278
    3 A1 865 872 1.008 75 279
    4 E 2320 2196 0.946 75 280
    5 E 992 956 0.964 75 281
    6 E 738 728 0.986 75 282
AlCl Aluminum monochloride 1 Σ 474 482 1.017 76 283
AlF Aluminum monofluoride 1 Σ 769 802 1.043 77 284
BeF Beryllium monofluoride 1 Σ 1231 1247 1.013 78 285
BeH beryllium monohydride 1 Σ 2099 2061 0.982 79 286
BeS beryllium sulfide 1 Σ 990 998 1.008 80 287
SiH3 Silyl radical 1 A1 2264 2136 0.944 81 288
    2 A1 793 728 0.918 81 289
    3 E 2298 2185 0.951 81 290
    4 E 958 922 0.963 81 291
BH Boron monohydride 1 Σ 2430 2367 0.974 82 292
NH2 Amino radical 1 A1 3438 3219 0.937 83 293
    2 A1 1542 1497 0.971 83 294
    3 B2 3543 3301 0.932 83 295
NH Imidogen 1 Σ 3394 3283 0.967 84 296
    1 Σ 3408 3314 0.972 84 297
SiH Silylidyne 1 Σ 2091 2043 0.977 85 298
BeCl beryllium monochloride 1 Σ 838 847 1.011 86 299
HPO HPO 1 A' 2213 2095 0.947 87 300
    2 A' 1145 1188 1.038 87 301
    3 A' 1001 986 0.985 87 302
SiH2 silicon dihydride 1 A1 2115 1996 0.944 88 303
    2 A1 1042 999 0.958 88 304
    3 B2 2114 1993 0.943 88 305
SO Sulfur monoxide 1 Σ 1135 1151 1.014 89 306
    1 Σ 1012 1069 1.055 89 307
HS Mercapto radical 1 Σ 2761 2696 0.977 90 308
NF nitrogen fluoride 1 Σ 1160 1141 0.984 91 309
PH phosphorus monohydride 1 Σ 2427 2364 0.974 92 310
    1 Σ 2447 2415 0.987 92 311
AlH aluminum monohydride 1 Σ 1704 1682 0.987 93 312
HOF Hypofluorous acid 1 A' 3760 3537 0.941 94 313
    2 A' 1404 1393 0.992 94 314
    3 A' 979 886 0.905 94 315
HNO Nitrosyl hydride 1 A' 3024 2684 0.888 95 316
    2 A' 1578 1565 0.992 95 317
    3 A' 1476 1501 1.017 95 318
Li2 Lithium diatomic 1 Σg 341 351 1.032 96 319
BH2 boron dihydride 2 A1 1038 954 0.918 97 320
AlH2 aluminum dihydride 1 A1 1898 1770 0.933 98 321
    2 A1 784 760 0.969 98 322
    3 B2 1926 1807 0.938 98 323
HBS hydrogen boron sulfide 1 Σ 2864 2736 0.955 99 324
    2 Σ 1193 1172 0.983 99 325
ClO Monochlorine monoxide 1 Σ 846 854 1.009 100 326
SCl sulfur monochloride 1 Σ 585 577 0.986 101 327
SF Monosulfur monofluoride 1 Σ 839 838 0.998 102 328
PN Phosphorus mononitride 1 Σ 1179 1337 1.134 103 329
B2H6 Diborane 1 Ag 2669 2524 0.946 104 330
    2 Ag 2214 2104 0.950 104 331
    3 Ag 1224 1180 0.964 104 332
    4 Ag 828 794 0.959 104 333
    5 Au 868 833 0.960 104 334
    6 B1g 2750 2591 0.942 104 335
    7 B1g 950 915 0.963 104 336
    8 B1u 2046 1915 0.936 104 337
    9 B1u 1005 973 0.968 104 338
    10 B2g 1940 1768 0.911 104 339
    11 B2g 911 850 0.933 104 340
    12 B2u 2764 2612 0.945 104 341
    13 B2u 975 950 0.974 104 342
    14 B2u 368 368 1.000 104 343
    15 B3g 1071 1012 0.944 104 344
    16 B3u 2652 2525 0.952 104 345
    17 B3u 1772 1602 0.904 104 346
    18 B3u 1213 1177 0.971 104 347
BCl boron monochloride 1 Σ 851 840 0.987 105 348
HBO Boron hydride oxide 1 Σ 2921 2850 0.976 106 349
    2 Σ 1794 1826 1.017 106 350
    3 Π 762 756 0.992 106 351
S2 Sulfur diatomic 1 Σg 711 726 1.021 107 352
Na2 Sodium diatomic 1 Σg 155 159 1.024 108 353

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.

250
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