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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at wB97X-D/Def2TZVPP
Scale factor How many Source
Molecules Vibrations
0.955 ± 0.015 37 264 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CN Cyano radical 1 Σ 2185 2042 0.935 1 1
N2 Nitrogen diatomic 1 Σg 2496 2330 0.934 2 2
    1 Σg 1845 1733 0.940 2 3
PH phosphorus monohydride 1 Σ 2367 2276 0.962 3 4
OH Hydroxyl radical 1 Σ 3796 3570 0.940 4 5
BO boron monoxide 1 Σ 1928 1862 0.966 5 6
S2 Sulfur diatomic 1 Σg 756 720 0.952 6 7
CF Fluoromethylidyne 1 Σ 1334 1286 0.964 7 8
ClF Chlorine monofluoride 1 Σ 819 773 0.944 8 9
NH2 Amino radical 1 A1 3415 3219 0.943 9 10
    2 A1 1538 1497 0.973 9 11
    3 B2 3509 3301 0.941 9 12
H2O Water 1 A1 3899 3657 0.938 10 13
    2 A1 1643 1595 0.971 10 14
    3 B2 4004 3756 0.938 10 15
HBO Boron hydride oxide 1 Σ 2891 2850 0.986 11 16
    2 Σ 1880 1826 0.971 11 17
    3 Π 774 756 0.976 11 18
CO2 Carbon dioxide 1 Σg 1400 1333 0.952 12 19
    2 Σu 2454 2349 0.957 12 20
    3 Πu 690 667 0.967 12 21
N2O Nitrous oxide 1 Σ 2400 2224 0.927 13 22
    2 Σ 1367 1285 0.940 13 23
    3 Π 636 589 0.927 13 24
CF2 Difluoromethylene 1 A1 1259 1225 0.973 14 25
    2 A1 683 667 0.977 14 26
    3 B2 1151 1114 0.969 14 27
NH3 Ammonia 1 A1 3520 3337 0.948 15 28
    2 A1 1029 950 0.923 15 29
    3 E 3649 3444 0.944 15 30
    4 E 1673 1627 0.972 15 31
PH3 Phosphine 1 A1 2414 2323 0.962 16 32
    2 A1 1020 992 0.972 16 33
    3 E 2425 2328 0.960 16 34
    4 E 1153 1118 0.970 16 35
H2CO Formaldehyde 1 A1 2911 2782 0.956 17 36
    2 A1 1856 1746 0.941 17 37
    3 A1 1539 1500 0.974 17 38
    4 B1 1214 1167 0.962 17 39
    5 B2 2974 2843 0.956 17 40
    6 B2 1276 1249 0.979 17 41
H2O2 Hydrogen peroxide 1 A 3860 3599 0.932 18 42
    2 A 1476 1402 0.950 18 43
    3 A 1020 877 0.860 18 44
    4 A 387 371 0.959 18 45
    5 B 3859 3608 0.935 18 46
    6 B 1363 1266 0.929 18 47
CH4 Methane 1 A1 3047 2917 0.957 19 48
    2 E 1563 1534 0.981 19 49
    3 T2 3167 3019 0.953 19 50
    4 T2 1343 1306 0.972 19 51
SiH4 Silane 1 A1 2226 2187 0.982 20 52
    2 E 982 975 0.992 20 53
    3 T2 2227 2191 0.984 20 54
    4 T2 923 914 0.990 20 55
NH2OH hydroxylamine 1 A' 3912 3650 0.933 21 56
    2 A' 3496 3294 0.942 21 57
    3 A' 1683 1605 0.953 21 58
    4 A' 1419 1353 0.954 21 59
    5 A' 1154 1115 0.967 21 60
    6 A' 992 895 0.903 21 61
    7 A" 3578 3359 0.939 21 62
    8 A" 1351 1295 0.958 21 63
    9 A" 432 386 0.894 21 64
CH3F Methyl fluoride 1 A1 3048 2930 0.961 22 65
    2 A1 1494 1464 0.980 22 66
    3 A1 1083 1049 0.968 22 67
    4 E 3137 3006 0.958 22 68
    5 E 1500 1467 0.978 22 69
    6 E 1204 1182 0.981 22 70
CH3Cl Methyl chloride 1 A1 3090 2966 0.960 23 71
    2 A1 1392 1355 0.973 23 72
    3 A1 755 732 0.970 23 73
    4 E 3193 3042 0.953 23 74
    5 E 1489 1455 0.977 23 75
    6 E 1036 1015 0.980 23 76
CHCl3 Chloroform 1 A1 3192 3034 0.950 24 77
    2 A1 685 680 0.993 24 78
    3 A1 372 366 0.983 24 79
    4 E 1251 1220 0.975 24 80
    5 E 784 774 0.987 24 81
    6 E 263 260 0.988 24 82
CCl4 Carbon tetrachloride 1 A1 469 459 0.978 25 83
    2 E 220 217 0.988 25 84
    3 T2 795 776 0.977 25 85
    4 T2 319 314 0.986 25 86
CH2BrCl Methane, bromochloro- 1 A' 3153 3003 0.952 26 87
    2 A' 1465 1482 1.012 26 88
    3 A' 1258 1231 0.978 26 89
    4 A' 760 744 0.979 26 90
    5 A' 632 614 0.972 26 91
    6 A' 230 229 0.995 26 92
    7 A" 3235 3066 0.948 26 93
    8 A" 1155 1128 0.976 26 94
    9 A" 868 852 0.982 26 95
C2H4 Ethylene 1 Ag 3167 3026 0.956 27 96
    2 Ag 1715 1623 0.946 27 97
    3 Ag 1391 1342 0.965 27 98
    4 Au 1072 1023 0.954 27 99
    5 B1u 3148 2989 0.949 27 100
    6 B1u 1479 1444 0.976 27 101
    7 B2g 1004 940 0.936 27 102
    8 B2u 3256 3105 0.954 27 103
    9 B2u 843 826 0.980 27 104
    10 B3g 3229 3086 0.956 27 105
    11 B3g 1250 1217 0.974 27 106
    12 B3u 989 949 0.959 27 107
CH3OH Methyl alcohol 1 A' 3935 3681 0.935 28 108
    2 A' 3138 3000 0.956 28 109
    3 A' 3012 2844 0.944 28 110
    4 A' 1516 1477 0.974 28 111
    5 A' 1490 1455 0.976 28 112
    6 A' 1382 1345 0.973 28 113
    7 A' 1109 1060 0.956 28 114
    8 A' 1075 1033 0.961 28 115
    9 A" 3067 2960 0.965 28 116
    10 A" 1504 1477 0.982 28 117
    11 A" 1185 1165 0.983 28 118
    12 A" 299 200 0.668 28 119
CH2CCH2 allene 1 A1 3158 3015 0.955 29 120
    2 A1 1491 1443 0.968 29 121
    3 A1 1121 1073 0.957 29 122
    4 B1 887 865 0.975 29 123
    5 B2 3155 3007 0.953 29 124
    6 B2 2077 1957 0.942 29 125
    7 B2 1428 1398 0.979 29 126
    8 E 3240 3086 0.952 29 127
    9 E 1024 999 0.976 29 128
    10 E 887 841 0.948 29 129
    11 E 377 355 0.942 29 130
CH3CHO Acetaldehyde 1 A' 3172 3014 0.950 30 131
    2 A' 3051 2923 0.958 30 132
    3 A' 2903 2716 0.936 30 133
    4 A' 1853 1743 0.940 30 134
    5 A' 1466 1433 0.977 30 135
    6 A' 1434 1395 0.973 30 136
    7 A' 1387 1352 0.975 30 137
    8 A' 1138 1114 0.979 30 138
    9 A' 897 867 0.966 30 139
    10 A' 515 509 0.988 30 140
    11 A" 3119 2964 0.950 30 141
    12 A" 1475 1431 0.970 30 142
    13 A" 1146 1102 0.962 30 143
    14 A" 781 764 0.978 30 144
    15 A" 154 150 0.973 30 145
C2H4S Thiirane 1 A1 3158 3014 0.954 31 146
    2 A1 1508 1457 0.966 31 147
    5 A1 650 627 0.966 31 148
    11 B1 856 824 0.963 31 149
    12 B2 3155 3013 0.955 31 150
    14 B2 1089 1051 0.965 31 151
B2H6 Diborane 1 Ag 2613 2530 0.968 32 152
    2 Ag 2184 2088 0.956 32 153
    3 Ag 1203 1183 0.983 32 154
    4 Ag 813 790 0.971 32 155
    5 Au 853 833 0.976 32 156
    6 B1g 2690 2596 0.965 32 157
    7 B1g 937 915 0.977 32 158
    8 B1u 2027 1930 0.952 32 159
    9 B1u 989 973 0.984 32 160
    10 B2g 1887 1760 0.933 32 161
    11 B2g 907 860 0.948 32 162
    12 B2u 2704 2609 0.965 32 163
    13 B2u 947 949 1.002 32 164
    14 B2u 349 369 1.058 32 165
    15 B3g 1029 1020 0.991 32 166
    16 B3u 2598 2520 0.970 32 167
    17 B3u 1712 1603 0.936 32 168
    18 B3u 1195 1172 0.981 32 169
C2H6 Ethane 1 A1g 3055 2954 0.967 33 170
    2 A1g 1433 1388 0.969 33 171
    3 A1g 1017 995 0.979 33 172
    4 A1u 308 289 0.937 33 173
    5 A2u 3054 2896 0.948 33 174
    6 A2u 1413 1379 0.976 33 175
    7 Eg 3113 2969 0.954 33 176
    8 Eg 1509 1468 0.973 33 177
    9 Eg 1226 1190 0.971 33 178
    10 Eu 3137 2985 0.952 33 179
    11 Eu 1510 1469 0.973 33 180
    12 Eu 832 822 0.987 33 181
Si2H6 disilane 1 A1g 2228 2152 0.966 34 182
    2 A1g 928 909 0.979 34 183
    3 A1g 437 434 0.995 34 184
    4 A1u 145 131 0.904 34 185
    5 A2u 2219 2154 0.971 34 186
    6 A2u 855 844 0.987 34 187
    7 Eg 2223 2155 0.969 34 188
    8 Eg 948 929 0.980 34 189
    9 Eg 637 625 0.981 34 190
    10 Eu 2233 2179 0.976 34 191
    11 Eu 962 940 0.977 34 192
    12 Eu 376 379 1.008 34 193
CH3CH2OH Ethanol 1 A' 3934 3653 0.929 35 194
    2 A' 3139 2984 0.951 35 195
    3 A' 3059 2939 0.961 35 196
    4 A' 3003 2900 0.965 35 197
    5 A' 1536 1490 0.970 35 198
    6 A' 1507 1464 0.971 35 199
    7 A' 1467 1412 0.962 35 200
    8 A' 1410 1371 0.972 35 201
    9 A' 1284 1256 0.978 35 202
    10 A' 1134 1091 0.962 35 203
    11 A' 1052 1028 0.977 35 204
    12 A' 917 888 0.968 35 205
    13 A' 424 417 0.982 35 206
    14 A" 3141 2991 0.952 35 207
    15 A" 3035 2910 0.959 35 208
    16 A" 1489 1446 0.971 35 209
    17 A" 1313 1275 0.971 35 210
    18 A" 1190 1161 0.976 35 211
    19 A" 829 812 0.979 35 212
    20 A" 284 251 0.883 35 213
    21 A" 246 200 0.813 35 214
CH3CH2CHO Propanal 1 A' 3147 2981 0.947 36 215
    2 A' 3071 2904 0.946 36 216
    3 A' 3040 2895 0.952 36 217
    4 A' 2900 2809 0.969 36 218
    5 A' 1850 1743 0.942 36 219
    6 A' 1497 1460 0.975 36 220
    7 A' 1450 1416 0.976 36 221
    8 A' 1426 1390 0.975 36 222
    9 A' 1413 1376 0.973 36 223
    10 A' 1378 1335 0.969 36 224
    11 A' 1122 1093 0.974 36 225
    12 A' 1013 993 0.980 36 226
    13 A' 863 848 0.983 36 227
    14 A' 678 668 0.986 36 228
    15 A' 261 271 1.039 36 229
    16 A" 3149 2992 0.950 36 230
    17 A" 3069 2942 0.959 36 231
    18 A" 1504 1451 0.965 36 232
    19 A" 1289 1250 0.970 36 233
    20 A" 1150 1118 0.972 36 234
    21 A" 909 892 0.981 36 235
    22 A" 658 660 1.003 36 236
    23 A" 230 220 0.955 36 237
    24 A" 116 135 1.163 36 238
C3H8 Propane 1 A1 3124 2977 0.953 37 239
    2 A1 3048 2962 0.972 37 240
    3 A1 3044 2887 0.948 37 241
    4 A1 1518 1476 0.972 37 242
    5 A1 1500 1462 0.975 37 243
    6 A1 1429 1392 0.974 37 244
    7 A1 1187 1158 0.976 37 245
    8 A1 889 869 0.978 37 246
    9 A1 374 369 0.985 37 247
    10 A2 3110 2967 0.954 37 248
    11 A2 1496 1451 0.970 37 249
    12 A2 1325 1278 0.965 37 250
    13 A2 919 940 1.022 37 251
    14 A2 225 216 0.961 37 252
    15 B1 3120 2973 0.953 37 253
    16 B1 3076 2968 0.965 37 254
    17 B1 1514 1472 0.972 37 255
    18 B1 1221 1192 0.976 37 256
    19 B1 759 748 0.985 37 257
    20 B1 279 268 0.961 37 258
    21 B2 3122 2968 0.951 37 259
    22 B2 3042 2887 0.949 37 260
    23 B2 1503 1464 0.974 37 261
    24 B2 1417 1378 0.973 37 262
    25 B2 1376 1338 0.972 37 263
    26 B2 1077 1054 0.979 37 264
    27 B2 941 922 0.979 37 265

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.

40 180 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 160 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 120 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 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 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