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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2/aug-cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.950 ± 0.031 105 364 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4514 4161 0.922 1 1
LiH Lithium Hydride 1 Σ 1419 1360 0.958 2 2
Li2 Lithium diatomic 1 Σg 343 346 1.010 3 3
NaH sodium hydride 1 Σ 1166 1133 0.972 4 4
Na2 Sodium diatomic 1 Σg 156 158 1.012 5 5
BeH beryllium monohydride 1 Σ 2111 1987 0.941 6 6
MgH magnesium monohydride 1 Σ 1555 1432 0.921 7 7
BH Boron monohydride 1 Σ 2436 2269 0.931 8 8
AlH aluminum monohydride 1 Σ 1719 1625 0.945 9 9
CH Methylidyne 1 Σ 2953 2733 0.926 10 10
    1 Σ 3208     10 11
C2 Carbon diatomic 1 Σg 1885 1827 0.969 11 12
SiH Silylidyne 1 Σ 2100 1971 0.939 12 13
Si2 Silicon diatomic 1 Σg 522 507 0.971 13 14
NH Imidogen 1 Σ 3405 3126 0.918 14 15
CN Cyano radical 1 Σ 2918 2042 0.700 15 16
N2 Nitrogen diatomic 1 Σg 2202 2330 1.058 16 17
SiN Silicon nitride 1 Σ 1542 1138 0.738 17 18
PH phosphorus monohydride 1 Σ 2434 2276 0.935 18 19
    1 Σ 2454 2319 0.945 18 20
CP Carbon monophosphide 1 Σ 1311 1226 0.935 19 21
PN Phosphorus mononitride 1 Σ 1196 1323 1.106 20 22
P2 Phosphorus diatomic 1 Σg 736 775 1.053 21 23
OH Hydroxyl radical 1 Σ 3813 3570 0.936 22 24
LiO lithium oxide 1 Σ 799 799 1.000 23 25
BeO beryllium oxide 1 Σ 1407 1435 1.020 24 26
BO boron monoxide 1 Σ 1912 1862 0.974 25 27
CO Carbon monoxide 1 Σ 2123 2143 1.009 26 28
NaO sodium monoxide 1 Σ 476     27 29
MgO magnesium oxide 1 Σ 1013 775 0.765 28 30
SiO Silicon monoxide 1 Σ 1191 1230 1.032 29 31
HS Mercapto radical 1 Σ 2764 2599 0.941 30 32
BeS beryllium sulfide 1 Σ 1000 986 0.986 31 33
BS boron sulfide 1 Σ 1215 1167 0.961 32 34
CS carbon monosulfide 1 Σ 1303 1272 0.976 33 35
SO Sulfur monoxide 1 Σ 1148 1138 0.991 34 36
MgS magnesium sulfide 1 Σ 560 523 0.935 35 37
AlS Aluminum sulfide 1 Σ 707 610 0.864 36 38
SiS silicon monosulfide 1 Σ 751 744 0.991 37 39
S2 Sulfur diatomic 1 Σg 723 720 0.996 38 40
HF Hydrogen fluoride 1 Σ 4138 3961 0.957 39 41
LiF lithium fluoride 1 Σ 884 896 1.013 40 42
BeF Beryllium monofluoride 1 Σ 1244     41 43
CF Fluoromethylidyne 1 Σ 1322 1286 0.973 42 44
NF nitrogen fluoride 1 Σ 1172 1123 0.959 43 45
F2 Fluorine diatomic 1 Σg 1004 894 0.891 44 46
NaF sodium fluoride 1 Σ 527 529 1.004 45 47
MgF Magnesium monofluoride 1 Σ 701     46 48
AlF Aluminum monofluoride 1 Σ 785 793 1.009 47 49
SiF silicon monofluoride 1 Σ 845 848 1.004 48 50
PF phosphorus monofluoride 1 Σ 842 838 0.995 49 51
SF Monosulfur monofluoride 1 Σ 846 829 0.980 50 52
HCl Hydrogen chloride 1 Σ 3044 2886 0.948 51 53
LiCl lithium chloride 1 Σ 631 634 1.004 52 54
BeCl beryllium monochloride 1 Σ 843 847 1.004 53 55
BCl boron monochloride 1 Σ 855 829 0.970 54 56
CCl carbon monochloride 1 Σ 903 866 0.959 55 57
ClF Chlorine monofluoride 1 Σ 807 773 0.959 56 58
NaCl Sodium Chloride 1 Σ 350 361 1.031 57 59
MgCl magnesium monochloride 1 Σ 460     58 60
AlCl Aluminum monochloride 1 Σ 479 478 0.998 59 61
SiCl Clorosilylidyne 1 Σ 536 531 0.991 60 62
PCl phosphorus chloride 1 Σ 557 547 0.982 61 63
SCl sulfur monochloride 1 Σ 594 577 0.972 62 64
Cl2 Chlorine diatomic 1 Σg 582 554 0.953 63 65
BeH2 beryllium dihydride 2 Σu 2281 2159 0.947 64 66
    3 Πu 724 698 0.963 64 67
MgH2 magnesium dihydride 2 Σu 1659 1572 0.948 65 68
    3 Πu 446 440 0.985 65 69
SiH2 silicon dihydride 1 A1 2127 1996 0.938 66 70
    2 A1 1045 999 0.956 66 71
    3 B2 2125 1993 0.938 66 72
HCN Hydrogen cyanide 1 Σ 3466 3312 0.956 67 73
    2 Σ 2033 2089 1.028 67 74
    3 Π 721 712 0.988 67 75
H2O Water 1 A1 3839 3657 0.952 68 76
    2 A1 1633 1595 0.977 68 77
    3 B2 3965 3756 0.947 68 78
HBO Boron hydride oxide 1 Σ 2929 2850 0.973 69 79
    2 Σ 1807 1826 1.010 69 80
    3 Π 767 756 0.986 69 81
HO2 Hydroperoxy radical 1 A' 3677 3436 0.935 70 82
    2 A' 1458 1392 0.955 70 83
    3 A' 1238 1098 0.887 70 84
CO2 Carbon dioxide 1 Σg 1332 1333 1.001 71 85
    2 Σu 2412 2349 0.974 71 86
    3 Πu 663 667 1.006 71 87
N2O Nitrous oxide 1 Σ 2235 2224 0.995 72 88
    2 Σ 1297 1285 0.991 72 89
    3 Π 588 589 1.002 72 90
H2S Hydrogen sulfide 1 A1 2775 2615 0.942 73 91
    2 A1 1214 1183 0.975 73 92
    3 B2 2795 2626 0.940 73 93
SO2 Sulfur dioxide 1 A1 1118 1151 1.030 74 94
    2 A1 503 518 1.030 74 95
    3 B2 1331 1362 1.023 74 96
BH3 boron trihydride 2 A2" 1174 1148 0.977 75 97
    3 E' 2747 2602 0.947 75 98
    4 E' 1238 1197 0.966 75 99
AlH3 aluminum trihydride 1 A1' 1990 1900 0.955 76 100
    2 A2" 729 698 0.957 76 101
    3 E' 1991 1883 0.946 76 102
    4 E' 815 783 0.961 76 103
C2H2 Acetylene 1 Σg 3530 3374 0.956 77 104
    2 Σg 1975 1974 0.999 77 105
    3 Σu 3442 3289 0.955 77 106
    4 Πg 614 612 0.997 77 107
    5 Πu 750 730 0.973 77 108
SiH3 Silyl radical 1 A1 2276 2136 0.938 78 109
    2 A1 796 728 0.915 78 110
    3 E 2307 2185 0.947 78 111
    4 E 962 922 0.958 78 112
NH3 Ammonia 1 A1 3513 3337 0.950 79 113
    2 A1 1035 950 0.918 79 114
    3 E 3662 3444 0.941 79 115
    4 E 1670 1627 0.974 79 116
C2N2 Cyanogen 1 Σg 2247 2330 1.037 80 117
    2 Σg 862 846 0.982 80 118
    3 Σu 2061 2158 1.047 80 119
    4 Πg 507 503 0.993 80 120
    5 Πu 235 234 0.995 80 121
PH3 Phosphine 1 A1 2477 2323 0.938 81 122
    2 A1 1013 992 0.979 81 123
    3 E 2488 2328 0.936 81 124
    4 E 1161 1118 0.963 81 125
H2CO Formaldehyde 1 A1 2974 2782 0.935 82 126
    2 A1 1760 1746 0.992 82 127
    3 A1 1543 1500 0.972 82 128
    4 B1 1201 1167 0.972 82 129
    5 B2 3052 2843 0.931 82 130
    6 B2 1272 1249 0.982 82 131
H2O2 Hydrogen peroxide 1 A 3805 3599 0.946 83 132
    2 A 1432 1402 0.979 83 133
    3 A 932 877 0.941 83 134
    4 A 384 371 0.965 83 135
    5 B 3806 3608 0.948 83 136
    6 B 1329 1266 0.953 83 137
H2CS Thioformaldehyde 1 A1 3108 2971 0.956 84 138
    2 A1 1499 1456 0.971 84 139
    3 A1 1101 1059 0.962 84 140
    4 B1 1019 990 0.972 84 141
    5 B2 3205 3025 0.944 84 142
    6 B2 1011 991 0.981 84 143
H2S2 Disulfane 1 A 2729 2556 0.937 85 144
    2 A 914 882 0.965 85 145
    3 A 541 515 0.951 85 146
    4 A 445 417 0.939 85 147
    5 B 2731 2559 0.937 85 148
    6 B 911 878 0.964 85 149
BF3 Borane, trifluoro- 1 A1' 889 888 0.999 86 150
    2 A2" 692 691 0.999 86 151
    3 E' 1463 1449 0.990 86 152
    4 E' 477 480 1.005 86 153
CH4 Methane 1 A1 3073 2917 0.949 87 154
    2 E 1585 1534 0.968 87 155
    3 T2 3211 3019 0.940 87 156
    4 T2 1350 1306 0.967 87 157
SiH4 Silane 1 A1 2301 2187 0.950 88 158
    2 E 1001 975 0.974 88 159
    3 T2 2305 2191 0.951 88 160
    4 T2 948 914 0.964 88 161
NH2OH hydroxylamine 1 A' 3856 3650 0.947 89 162
    2 A' 3497 3294 0.942 89 163
    3 A' 1669 1605 0.961 89 164
    4 A' 1401 1353 0.966 89 165
    5 A' 1154 1115 0.967 89 166
    6 A' 946 895 0.946 89 167
    7 A" 3595 3359 0.934 89 168
    8 A" 1340 1295 0.966 89 169
    9 A" 417 386 0.926 89 170
HCOOH Formic acid 1 A' 3755 3570 0.951 90 171
    2 A' 3128 2943 0.941 90 172
    3 A' 1798 1770 0.984 90 173
    4 A' 1411 1387 0.983 90 174
    5 A' 1305 1229 0.941 90 175
    6 A' 1134 1105 0.975 90 176
    7 A' 629 625 0.994 90 177
    8 A" 1061 1033 0.973 90 178
    9 A" 681 638 0.937 90 179
CH3F Methyl fluoride 1 A1 3091 2930 0.948 91 180
    2 A1 1502 1464 0.975 91 181
    3 A1 1076 1049 0.975 91 182
    4 E 3196 3006 0.941 91 183
    5 E 1524 1467 0.963 91 184
    6 E 1212 1182 0.975 91 185
CH3Cl Methyl chloride 1 A1 3113 2966 0.953 92 186
    2 A1 1397 1355 0.970 92 187
    3 A1 770 732 0.950 92 188
    4 E 3227 3042 0.943 92 189
    5 E 1506 1455 0.966 92 190
    6 E 1046 1015 0.970 92 191
SiH2Cl2 dichlorosilane 1 A1 2341 2224 0.950 93 192
    2 A1 981 954 0.972 93 193
    3 A1 540 527 0.976 93 194
    4 A1 189 188 0.997 93 195
    5 A2 725 710 0.980 93 196
    6 B1 2353 2237 0.951 93 197
    7 B1 609 602 0.988 93 198
    8 B2 895 876 0.979 93 199
    9 B2 600 590 0.983 93 200
C2H4 Ethylene 1 Ag 3193 3026 0.948 94 201
    2 Ag 1680 1623 0.966 94 202
    3 Ag 1381 1342 0.972 94 203
    4 Au 1073 1023 0.954 94 204
    5 B1u 3177 2989 0.941 94 205
    6 B1u 1481 1444 0.974 94 206
    7 B2g 964 940 0.975 94 207
    8 B2u 3294 3105 0.943 94 208
    9 B2u 828 826 0.998 94 209
    10 B3g 3268 3086 0.944 94 210
    11 B3g 1249 1217 0.974 94 211
    12 B3u 980 949 0.969 94 212
N2H4 Hydrazine 1 A 3630 3398 0.936 95 213
    2 A 3521 3329 0.945 95 214
    3 A 1689 1642 0.972 95 215
    4 A 1340 1275 0.952 95 216
    5 A 1137 1076 0.946 95 217
    6 A 832 780 0.938 95 218
    7 A 432 377 0.872 95 219
    8 B 3634 3350 0.922 95 220
    9 B 3518 3314 0.942 95 221
    10 B 1677 1628 0.971 95 222
    11 B 1307 1275 0.976 95 223
    12 B 996 966 0.970 95 224
CH3OH Methyl alcohol 1 A' 3878 3681 0.949 96 225
    2 A' 3190 3000 0.940 96 226
    3 A' 3058 2844 0.930 96 227
    4 A' 1534 1477 0.963 96 228
    5 A' 1491 1455 0.976 96 229
    6 A' 1373 1345 0.979 96 230
    7 A' 1092 1060 0.971 96 231
    8 A' 1060 1033 0.974 96 232
    9 A" 3131 2960 0.945 96 233
    10 A" 1524 1477 0.969 96 234
    11 A" 1186 1165 0.982 96 235
    12 A" 295 200 0.677 96 236
CHONH2 formamide 1 A' 3774 3564 0.944 97 237
    2 A' 3622 3439 0.950 97 238
    3 A' 3026 2854 0.943 97 239
    4 A' 1787 1754 0.982 97 240
    5 A' 1620 1577 0.974 97 241
    6 A' 1424 1390 0.976 97 242
    7 A' 1281 1258 0.982 97 243
    8 A' 1055 1046 0.991 97 244
    9 A' 565 581 1.028 97 245
    10 A" 1050 1021 0.972 97 246
    11 A" 642 603 0.939 97 247
    12 A" 210 289 1.374 97 248
CH3SH Methanethiol 1 A' 3198 3000 0.938 98 249
    2 A' 3095 2931 0.947 98 250
    3 A' 2770 2597 0.937 98 251
    4 A' 1508 1475 0.978 98 252
    5 A' 1368 1335 0.976 98 253
    6 A' 1105 1074 0.972 98 254
    7 A' 812 803 0.989 98 255
    8 A' 740 708 0.957 98 256
    9 A" 3202 3000 0.937 98 257
    10 A" 1494 1430 0.957 98 258
    11 A" 987 976 0.989 98 259
CH3NH2 methyl amine 1 A' 3546 3361 0.948 99 260
    2 A' 3134 2961 0.945 99 261
    3 A' 3044 2820 0.926 99 262
    4 A' 1661 1623 0.977 99 263
    5 A' 1521 1473 0.969 99 264
    6 A' 1467 1430 0.975 99 265
    7 A' 1181 1130 0.957 99 266
    8 A' 1082 1044 0.965 99 267
    9 A' 838 780 0.931 99 268
    10 A" 3641 3427 0.941 99 269
    11 A" 3174 2985 0.941 99 270
    12 A" 1540 1485 0.964 99 271
    13 A" 1353 1335 0.987 99 272
    14 A" 979     99 273
    15 A" 300 268 0.894 99 274
C2H4S Thiirane 1 A1 3172 3014 0.950 100 275
    2 A1 1503 1457 0.970 100 276
    5 A1 659 627 0.952 100 277
    11 B1 837 824 0.985 100 278
    12 B2 3170 3013 0.950 100 279
    14 B2 1071 1051 0.981 100 280
C2H6 Ethane 1 A1g 3077 2954 0.960 101 281
    2 A1g 1429 1388 0.971 101 282
    3 A1g 1029 995 0.967 101 283
    4 A1u 314 289 0.921 101 284
    5 A2u 3080 2896 0.940 101 285
    6 A2u 1412 1379 0.977 101 286
    7 Eg 3153 2969 0.942 101 287
    8 Eg 1522 1468 0.964 101 288
    9 Eg 1229 1190 0.968 101 289
    10 Eu 3175 2985 0.940 101 290
    11 Eu 1522 1469 0.965 101 291
    12 Eu 826 822 0.995 101 292
C3H5 Allyl radical 1 A1 3316 3114 0.939 102 293
    2 A1 3209 3048 0.950 102 294
    4 A1 1551 1488 0.959 102 295
    5 A1 1314 1245 0.947 102 296
    6 A1 1070 1066 0.996 102 297
    7 A1 434 427 0.984 102 298
    9 A2 599 549 0.916 102 299
    10 B1 1080 968 0.897 102 300
    11 B1 877 802 0.914 102 301
    12 B1 563 518 0.920 102 302
    13 B2 3314 3105 0.937 102 303
    14 B2 3199 3016 0.943 102 304
    15 B2 1512 1463 0.967 102 305
    16 B2 1429 1389 0.972 102 306
    17 B2 1133 1182 1.043 102 307
Si2H6 disilane 1 A1g 2281 2152 0.943 103 308
    2 A1g 946 909 0.961 103 309
    3 A1g 442 434 0.981 103 310
    4 A1u 141 131 0.932 103 311
    5 A2u 2273 2154 0.948 103 312
    6 A2u 871 844 0.969 103 313
    7 Eg 2280 2155 0.945 103 314
    8 Eg 965 929 0.963 103 315
    9 Eg 645 625 0.970 103 316
    10 Eu 2289 2179 0.952 103 317
    11 Eu 980 940 0.959 103 318
    12 Eu 374 379 1.015 103 319
C4H6 Bicyclo[1.1.0]butane 1 A1 3302 3131 0.948 104 320
    2 A1 3225 3044 0.944 104 321
    3 A1 3108 2935 0.944 104 322
    4 A1 1533 1501 0.979 104 323
    5 A1 1296 1266 0.977 104 324
    6 A1 1111 1081 0.973 104 325
    7 A1 878 839 0.955 104 326
    8 A1 647 657 1.015 104 327
    9 A1 414 423 1.020 104 328
    10 A2 1188 1172 0.987 104 329
    11 A2 1085 1063 0.979 104 330
    12 A2 932 909 0.975 104 331
    13 A2 872 838 0.961 104 332
    14 B1 3290 3120 0.948 104 333
    15 B1 1174 1110 0.946 104 334
    16 B1 1140 1092 0.958 104 335
    17 B1 1000 980 0.980 104 336
    18 B1 757 737 0.973 104 337
    19 B2 3228 3044 0.943 104 338
    20 B2 3117 2969 0.952 104 339
    21 B2 1497 1485 0.992 104 340
    22 B2 1325 1261 0.952 104 341
    23 B2 1119 1081 0.966 104 342
    24 B2 950 935 0.984 104 343

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.

40 250 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 200 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 150 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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