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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
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2973 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 3047 2843 0.933 1 5
    6 B2 1267 1249 0.986 1 6
CH3OH Methyl alcohol 1 A' 3858 3681 0.954 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' 1493 1455 0.975 2 11
    6 A' 1372 1345 0.980 2 12
    7 A' 1089 1060 0.973 2 13
    8 A' 1058 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" 293 200 0.682 2 18
CH4 Methane 1 A1 3069 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 2896 0.942 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 2915 0.948 4 27
    6 A2u 1417 1370 0.967 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 2974 0.939 4 32
    11 Eu 1526 1460 0.957 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 3110 2966 0.954 7 52
    2 A1 1401 1355 0.967 7 53
    3 A1 765 732 0.957 7 54
    4 E 3221 3042 0.944 7 55
    5 E 1511 1455 0.963 7 56
    6 E 1050 1015 0.966 7 57
CH3NH2 methyl amine 1 A' 3532 3361 0.952 8 58
    2 A' 3129 2961 0.946 8 59
    3 A' 3041 2820 0.927 8 60
    4 A' 1660 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' 1076 1044 0.970 8 65
    9 A' 842 780 0.926 8 66
    10 A" 3625 3427 0.945 8 67
    11 A" 3168 2985 0.942 8 68
    12 A" 1542 1485 0.963 8 69
    13 A" 1353 1335 0.987 8 70
    14 A" 978     8 71
    15 A" 300 268 0.894 8 72
HCN Hydrogen cyanide 1 Σ 3466 3312 0.955 9 73
    2 Σ 2022 2089 1.033 9 74
    3 Π 718 712 0.992 9 75
CH3SH Methanethiol 1 A' 3193 3000 0.940 10 76
    2 A' 3092 2931 0.948 10 77
    3 A' 2767 2597 0.938 10 78
    4 A' 1513 1475 0.975 10 79
    5 A' 1373 1335 0.972 10 80
    6 A' 1106 1074 0.971 10 81
    7 A' 812 803 0.989 10 82
    8 A' 737 708 0.961 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 3614 3398 0.940 12 90
    2 A 3506 3329 0.949 12 91
    3 A 1686 1642 0.974 12 92
    4 A 1340 1275 0.952 12 93
    5 A 1129 1076 0.953 12 94
    6 A 832 780 0.938 12 95
    7 A 427 377 0.882 12 96
    8 B 3618 3350 0.926 12 97
    9 B 3502 3314 0.946 12 98
    10 B 1675 1628 0.972 12 99
    11 B 1305 1275 0.977 12 100
    12 B 1005 966 0.962 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 0.942 13 105
    5 E 1528 1467 0.960 13 106
    6 E 1210 1182 0.977 13 107
CH3PH2 Methyl phosphine 1 A 3189 3000 0.941 14 108
    2 A 3082 2938 0.953 14 109
    3 A 2456 2297 0.935 14 110
    4 A 1492 1450 0.972 14 111
    5 A 1332 1238 0.930 14 112
    6 A 1132 1086 0.959 14 113
    7 A 998 977 0.979 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 2465 2312 0.938 14 118
    12 A 1499 1450 0.967 14 119
    13 A 1047 1017 0.972 14 120
    15 A 237 207 0.873 14 121
CO Carbon monoxide 1 Σ 2110 2170 1.028 15 122
H2CS Thioformaldehyde 1 A1 3108 2971 0.956 16 123
    2 A1 1497 1456 0.973 16 124
    3 A1 1097 1059 0.966 16 125
    4 B1 1011 990 0.979 16 126
    5 B2 3202 3025 0.944 16 127
    6 B2 1008 991 0.983 16 128
CH3SiH3 methyl silane 1 A1 3075 2898 0.942 17 129
    2 A1 2274 2166 0.952 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 205 187 0.913 17 134
    7 E 3171 2982 0.940 17 135
    8 E 2275 2169 0.953 17 136
    9 E 1482 1403 0.947 17 137
    10 E 984 980 0.996 17 138
    11 E 894 868 0.970 17 139
    12 E 522 540 1.035 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 4002 3688 0.922 20 143
    2 Σ 920 871 0.946 20 144
    3 Π 346 257 0.741 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 4517 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' 3476 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 0.981 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 0.992 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 3796 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 3355 3217 0.959 33 184
    2 Σ 1246 1278 1.026 33 185
    3 Π 677 674 0.996 33 186
HNC hydrogen isocyanide 1 Σ 3817 3653 0.957 34 187
    2 Σ 2017 2029 1.006 34 188
    3 Π 486 477 0.982 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 0.983 38 193
NaCl Sodium Chloride 1 Σ 347 365 1.051 39 194
HF Hydrogen fluoride 1 Σ 4125 4138 1.003 40 195
NH3 Ammonia 1 A1 3503 3337 0.953 41 196
    2 A1 1037 950 0.916 41 197
    3 E 3650 3444 0.944 41 198
    4 E 1669 1627 0.975 41 199
NaF sodium fluoride 1 Σ 526 536 1.019 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 3786 3599 0.951 44 203
    2 A 1423 1402 0.985 44 204
    3 A 927 877 0.946 44 205
    4 A 386 371 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 2188 2359 1.078 45 209
H2O Water 1 A1 3821 3657 0.957 46 210
    2 A1 1629 1595 0.979 46 211
    3 B2 3946 3756 0.952 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 2772 2615 0.943 49 215
    2 A1 1211 1183 0.977 49 216
    3 B2 2792 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 800 783 0.980 53 225
HOCl hypochlorous acid 1 A' 3771 3609 0.957 54 226
    2 A' 1261 1239 0.983 54 227
    3 A' 765 724 0.947 54 228
NH2OH hydroxylamine 1 A' 3837 3650 0.951 55 229
    2 A' 3484 3294 0.946 55 230
    3 A' 1665 1605 0.964 55 231
    4 A' 1397 1353 0.969 55 232
    5 A' 1153 1115 0.967 55 233
    6 A' 935 895 0.957 55 234
    7 A" 3581 3359 0.938 55 235
    8 A" 1335 1295 0.970 55 236
    9 A" 416 386 0.929 55 237
PH3 Phosphine 1 A1 2474 2323 0.939 56 238
    2 A1 1010 992 0.982 56 239
    3 E 2487 2328 0.936 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 792 815 1.029 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 1.007 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 HSSH 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 2309 2201 0.953 74 271
    2 A1 970 949 0.979 74 272
    3 A1 554 551 0.995 74 273
    4 E 2321 2195 0.946 74 274
    5 E 979 954 0.975 74 275
    6 E 671 664 0.990 74 276
SiH3F monofluorosilane 1 A1 2316 2206 0.953 75 277
    2 A1 1012 990 0.979 75 278
    3 A1 865 872 1.008 75 279
    4 E 2321 2196 0.946 75 280
    5 E 991 956 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
PH2 Phosphino radical 1 A1 2456 2310 0.941 81 288
    2 A1 1142 1102 0.965 81 289
SiH3 Silyl radical 1 A1 2266 2136 0.943 82 290
    2 A1 793 728 0.918 82 291
    3 E 2301 2185 0.950 82 292
    4 E 957 922 0.963 82 293
BH Boron monohydride 1 Σ 2425 2367 0.976 83 294
NH2 Amino radical 1 A1 3438 3219 0.937 84 295
    2 A1 1542 1497 0.971 84 296
    3 B2 3543 3301 0.932 84 297
NH Imidogen 1 Σ 3394 3283 0.967 85 298
    1 Σ 3408 3314 0.972 85 299
SiH Silylidyne 1 Σ 2091 2043 0.977 86 300
BeCl beryllium chloride 1 Σ 838 847 1.011 87 301
HPO HPO 1 A' 2213 2095 0.947 88 302
    2 A' 1145 1188 1.038 88 303
    3 A' 1001 986 0.985 88 304
SiH2 silicon dihydride 1 A1 2115 1996 0.944 89 305
    2 A1 1042 999 0.958 89 306
    3 B2 2114 1993 0.943 89 307
SO Sulfur monoxide 1 Σ 1136 1151 1.013 90 308
    1 Σ 1012 1069 1.055 90 309
SH Mercapto radical 1 Σ 2762 2696 0.976 91 310
SiCl Clorosilylidyne 1 Σ 531 536 1.009 92 311
NF nitrogen fluoride 1 Σ 1160 1141 0.984 93 312
PH phosphorus monohydride 1 Σ 2427 2364 0.974 94 313
    1 Σ 2447 2415 0.987 94 314
AlH aluminum monohydride 1 Σ 1704 1682 0.987 95 315
HOF Hypofluorous acid 1 A' 3760 3537 0.941 96 316
    2 A' 1405 1393 0.991 96 317
    3 A' 980 886 0.904 96 318
HNO Nitrosyl hydride 1 A' 3031 2684 0.885 97 319
    2 A' 1578 1565 0.992 97 320
    3 A' 1476 1501 1.017 97 321
MgH magnesium monohydride 1 Σ 1551 1493 0.962 98 322
Li2 Lithium diatomic 1 Σg 341 351 1.032 99 323
BH2 boron dihydride 2 A1 1038 954 0.918 100 324
AlH2 aluminum dihydride 1 A1 1898 1770 0.933 101 325
    2 A1 784 760 0.969 101 326
    3 B2 1926 1807 0.938 101 327
HBS hydrogen boron sulfide 1 Σ 2864 2736 0.955 102 328
    2 Σ 1193 1172 0.982 102 329
MgF Magnesium monofluoride 1 Σ 694 712 1.025 103 330
MgCl magnesium monochloride 1 Σ 459 462 1.006 104 331
ClO Monochlorine monoxide 1 Σ 846 854 1.009 105 332
SCl sulfur monochloride 1 Σ 585 575 0.983 106 333
PF phosphorus monofluoride 1 Σ 832 847 1.017 107 334
SF Monosulfur monofluoride 1 Σ 839 838 0.998 108 335
PCl phosphorus chloride 1 Σ 549 577 1.051 109 336
PN Phosphorus mononitride 1 Σ 1179 1337 1.134 110 337
B2H6 Diborane 1 Ag 2669 2524 0.946 111 338
    2 Ag 2214 2104 0.950 111 339
    3 Ag 1224 1180 0.964 111 340
    4 Ag 828 794 0.959 111 341
    5 Au 868 833 0.960 111 342
    6 B1g 2750 2591 0.942 111 343
    7 B1g 950 915 0.963 111 344
    8 B1u 2046 1915 0.936 111 345
    9 B1u 1005 973 0.968 111 346
    10 B2g 1940 1768 0.911 111 347
    11 B2g 911 850 0.933 111 348
    12 B2u 2764 2612 0.945 111 349
    13 B2u 975 950 0.974 111 350
    14 B2u 368 368 1.000 111 351
    15 B3g 1071 1012 0.944 111 352
    16 B3u 2652 2525 0.952 111 353
    17 B3u 1772 1602 0.904 111 354
    18 B3u 1213 1177 0.971 111 355
BCl boron monochloride 1 Σ 851 840 0.987 112 356
HBO Boron hydride oxide 1 Σ 2921 2850 0.976 113 357
    2 Σ 1794 1826 1.017 113 358
    3 Π 762 756 0.992 113 359
BeOH beryllium hydroxide 2 A' 1248 1246 0.998 114 360
S2 Sulfur diatomic 1 Σg 711 726 1.021 115 361
Na2 Sodium diatomic 1 Σg 155 159 1.024 116 362

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