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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCD/cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.957 ± 0.024 42 342 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4399 4161 0.946 1 1
BH Boron monohydride 1 Σ 2362 2269 0.961 2 2
AlH aluminum monohydride 1 Σ 1682 1625 0.966 3 3
CH Methylidyne 1 Σ 2851 2733 0.959 4 4
    1 Σ 3154     4 5
SiH Silylidyne 1 Σ 2043 1971 0.965 5 6
NH Imidogen 1 Σ 3259 3126 0.959 6 7
PH phosphorus monohydride 1 Σ 2363 2276 0.963 7 8
    1 Σ 2393 2319 0.969 7 9
OH Hydroxyl radical 1 Σ 3752 3570 0.951 8 10
HS Mercapto radical 1 Σ 2720 2599 0.956 9 11
CS carbon monosulfide 1 Σ 1351 1272 0.942 10 12
HF Hydrogen fluoride 1 Σ 4189 3961 0.946 11 13
HCl Hydrogen chloride 1 Σ 3043 2886 0.948 12 14
BH2 boron dihydride 2 A1 1037 954 0.920 13 15
AlH2 aluminum dihydride 1 A1 1846 1770 0.959 14 16
    2 A1 773 760 0.984 14 17
    3 B2 1881 1807 0.960 14 18
SiH2 silicon dihydride 1 A1 2080 1996 0.959 15 19
    2 A1 1042 999 0.959 15 20
    3 B2 2078 1993 0.959 15 21
PH2 Phosphino radical 1 A1 2409 2310 0.959 16 22
    2 A1 1142 1102 0.965 16 23
H2O Water 1 A1 3866 3657 0.946 17 24
    2 A1 1699 1595 0.939 17 25
    3 B2 3969 3756 0.946 17 26
H2S Hydrogen sulfide 1 A1 2751 2615 0.951 18 27
    2 A1 1219 1183 0.970 18 28
    3 B2 2771 2626 0.948 18 29
CF2 Difluoromethylene 1 A1 1283 1225 0.955 19 30
    2 A1 679 667 0.982 19 31
    3 B2 1198 1114 0.930 19 32
BH3 boron trihydride 2 A2" 1163 1148 0.987 20 33
    3 E' 2713 2602 0.959 20 34
    4 E' 1218 1197 0.982 20 35
AlH3 aluminum trihydride 1 A1' 1931 1900 0.984 21 36
    2 A2" 728 698 0.958 21 37
    3 E' 1940 1883 0.970 21 38
    4 E' 797 783 0.983 21 39
SiH3 Silyl radical 1 A1 2226 2136 0.959 22 40
    2 A1 786 728 0.926 22 41
    3 E 2262 2185 0.966 22 42
    4 E 944 922 0.977 22 43
NH3 Ammonia 1 A1 3474 3337 0.961 23 44
    2 A1 1178 950 0.806 23 45
    3 E 3601 3444 0.956 23 46
    4 E 1697 1627 0.959 23 47
PH3 Phosphine 1 A1 2437 2323 0.953 24 48
    2 A1 1043 992 0.951 24 49
    3 E 2448 2328 0.951 24 50
    4 E 1155 1118 0.968 24 51
HNCO Isocyanic acid 1 A' 3702 3538 0.956 25 52
    2 A' 2362 2269 0.961 25 53
    3 A' 1346 1327 0.986 25 54
    4 A' 858 777 0.905 25 55
    5 A' 558 577 1.034 25 56
    6 A" 635 656 1.033 25 57
CH4 Methane 1 A1 3060 2917 0.953 26 58
    2 E 1560 1534 0.983 26 59
    3 T2 3197 3019 0.944 26 60
    4 T2 1344 1306 0.972 26 61
SiH4 Silane 1 A1 2256 2187 0.969 27 62
    2 E 986 975 0.989 27 63
    3 T2 2267 2191 0.966 27 64
    4 T2 936 914 0.977 27 65
SiH2Cl2 dichlorosilane 1 A1 2304 2224 0.965 28 66
    2 A1 961 954 0.993 28 67
    3 A1 529 527 0.997 28 68
    4 A1 188 188 1.002 28 69
    5 A2 725 710 0.979 28 70
    6 B1 2320 2237 0.964 28 71
    7 B1 601 602 1.001 28 72
    8 B2 896 876 0.978 28 73
    9 B2 596 590 0.990 28 74
CCl4 Carbon tetrachloride 1 A1 469 459 0.979 29 75
    2 E 226 217 0.960 29 76
    3 T2 827 776 0.938 29 77
    4 T2 324 314 0.969 29 78
C3H4 cyclopropene 1 A1 3335 3158 0.947 30 79
    2 A1 3094 2909 0.940 30 80
    3 A1 1729 1653 0.956 30 81
    4 A1 1524 1483 0.973 30 82
    5 A1 1191 1110 0.932 30 83
    6 A1 931 905 0.972 30 84
    7 A2 1020 996 0.977 30 85
    8 A2 840 820 0.977 30 86
    9 B1 3170 2995 0.945 30 87
    10 B1 1107 1088 0.983 30 88
    11 B1 592 569 0.962 30 89
    12 B2 3290 3124 0.950 30 90
    13 B2 1086 1043 0.960 30 91
    14 B2 1049 1011 0.964 30 92
    15 B2 808 769 0.952 30 93
CH3NH2 methyl amine 1 A' 3508 3361 0.958 31 94
    2 A' 3110 2961 0.952 31 95
    3 A' 3018 2820 0.934 31 96
    4 A' 1677 1623 0.968 31 97
    5 A' 1504 1473 0.980 31 98
    6 A' 1468 1430 0.974 31 99
    7 A' 1206 1130 0.937 31 100
    8 A' 1093 1044 0.955 31 101
    9 A' 918 780 0.849 31 102
    10 A" 3588 3427 0.955 31 103
    11 A" 3151 2985 0.947 31 104
    12 A" 1522 1485 0.976 31 105
    13 A" 1376 1335 0.970 31 106
    14 A" 988     31 107
    15 A" 341 268 0.786 31 108
SF6 Sulfur Hexafluoride 1 A1g 770 774 1.005 32 109
    2 Eg 688 642 0.933 32 110
    3 T1u 1027 948 0.922 32 111
    4 T1u 598 616 1.029 32 112
    5 T2g 498 525 1.055 32 113
    6 T2u 341 347 1.016 32 114
CH2CHCH3 Propene 1 A' 3268 3090 0.946 33 115
    2 A' 3182 3013 0.947 33 116
    3 A' 3169 2991 0.944 33 117
    4 A' 3154 2954 0.937 33 118
    5 A' 3060 2871 0.938 33 119
    6 A' 1743 1650 0.947 33 120
    7 A' 1496 1470 0.983 33 121
    8 A' 1460 1420 0.973 33 122
    9 A' 1413 1378 0.975 33 123
    10 A' 1325 1297 0.979 33 124
    11 A' 1197 1171 0.978 33 125
    12 A' 947 963 1.017 33 126
    13 A' 944 920 0.975 33 127
    14 A' 422 428 1.013 33 128
    15 A" 3132 2954 0.943 33 129
    16 A" 1482 1443 0.974 33 130
    17 A" 1071 1045 0.976 33 131
    18 A" 1021 991 0.971 33 132
    19 A" 937 912 0.973 33 133
    20 A" 584 578 0.989 33 134
    21 A" 200 174 0.871 33 135
CH3CH2NH2 Ethylamine 1 A' 3492 3345 0.958 34 136
    2 A' 3143 2985 0.950 34 137
    3 A' 3070 2840 0.925 34 138
    4 A' 3052 2860 0.937 34 139
    5 A' 1675 1622 0.968 34 140
    6 A' 1509 1487 0.985 34 141
    7 A' 1490 1465 0.983 34 142
    8 A' 1424 1378 0.968 34 143
    9 A' 1391 1397 1.005 34 144
    10 A' 1183 1016 0.858 34 145
    11 A' 1107 1086 0.981 34 146
    12 A' 947 892 0.942 34 147
    13 A' 903 773 0.856 34 148
    14 A' 405 403 0.994 34 149
    15 A" 3573 3412 0.955 34 150
    16 A" 3141 2924 0.931 34 151
    17 A" 3111 2906 0.934 34 152
    18 A" 1495 1455 0.973 34 153
    19 A" 1410 1238 0.878 34 154
    20 A" 1283 1293 1.007 34 155
    21 A" 1020 1117 1.095 34 156
    22 A" 783 816 1.042 34 157
    23 A" 324 259 0.798 34 158
    24 A" 266 218 0.820 34 159
C4H4N2 Pyrazine 1 Ag 3230 3055 0.946 35 160
    2 Ag 1678 1580 0.942 35 161
    3 Ag 1264 1233 0.976 35 162
    4 Ag 1055 1016 0.963 35 163
    5 Ag 608 602 0.991 35 164
    6 Au 1007 960 0.953 35 165
    7 Au 367 350 0.952 35 166
    8 B1g 955 927 0.970 35 167
    9 B1u 3208 3012 0.939 35 168
    10 B1u 1540 1483 0.963 35 169
    11 B1u 1177 1130 0.960 35 170
    12 B1u 1051 1018 0.969 35 171
    13 B2g 989 983 0.994 35 172
    14 B2g 768 756 0.984 35 173
    15 B2u 3225 3069 0.952 35 174
    16 B2u 1455 1411 0.970 35 175
    17 B2u 1175 1149 0.978 35 176
    18 B2u 1103 1063 0.963 35 177
    19 B3g 3207 3040 0.948 35 178
    20 B3g 1617 1525 0.943 35 179
    21 B3g 1375 1346 0.979 35 180
    22 B3g 718 704 0.981 35 181
    23 B3u 814 785 0.964 35 182
    24 B3u 431 418 0.970 35 183
CH3SSCH3 Disulfide, dimethyl 1 A 3190 2990 0.937 36 184
    2 A 3176 2983 0.939 36 185
    3 A 3077 2913 0.947 36 186
    4 A 1481 1426 0.963 36 187
    5 A 1469 1419 0.966 36 188
    6 A 1362 1311 0.963 36 189
    7 A 983 955 0.971 36 190
    8 A 977 949 0.971 36 191
    9 A 727 694 0.955 36 192
    10 A 508 509 1.002 36 193
    11 A 237 240 1.012 36 194
    12 A 158 134 0.848 36 195
    13 A 97 117 1.211 36 196
    14 B 3190 2990 0.937 36 197
    15 B 3176 2983 0.939 36 198
    16 B 3075 2915 0.948 36 199
    17 B 1484 1430 0.963 36 200
    18 B 1463 1415 0.967 36 201
    19 B 1353 1303 0.963 36 202
    20 B 982 955 0.972 36 203
    21 B 975 949 0.973 36 204
    22 B 724 691 0.955 36 205
    23 B 267 274 1.024 36 206
    24 B 167 134 0.801 36 207
C5H6 1,3-Cyclopentadiene 1 A1 3268 3091 0.946 37 208
    2 A1 3242 3075 0.949 37 209
    3 A1 3066 2886 0.941 37 210
    4 A1 1609 1500 0.933 37 211
    5 A1 1434 1378 0.961 37 212
    6 A1 1414 1365 0.965 37 213
    7 A1 1131 1106 0.978 37 214
    8 A1 1023 994 0.972 37 215
    9 A1 940 915 0.973 37 216
    10 A1 808 802 0.993 37 217
    11 A2 1137 1100 0.967 37 218
    12 A2 939 941 1.002 37 219
    13 A2 722 700 0.970 37 220
    14 A2 509 516 1.013 37 221
    15 B1 3110 2900 0.933 37 222
    16 B1 953 925 0.971 37 223
    17 B1 933 891 0.955 37 224
    18 B1 683 664 0.972 37 225
    19 B1 341 350 1.027 37 226
    20 B2 3259 3105 0.953 37 227
    21 B2 3233 3043 0.941 37 228
    22 B2 1675 1580 0.943 37 229
    23 B2 1339 1292 0.965 37 230
    24 B2 1284 1239 0.965 37 231
    25 B2 1113 1090 0.979 37 232
    26 B2 987 959 0.972 37 233
    27 B2 814 805 0.990 37 234
C5H8 Cyclopentene 1 A' 3242 3066 0.946 38 235
    2 A' 3144 2958 0.941 38 236
    3 A' 3115 2916 0.936 38 237
    4 A' 3082 2902 0.942 38 238
    5 A' 3052 2852 0.934 38 239
    6 A' 1707 1616 0.947 38 240
    7 A' 1509 1467 0.972 38 241
    8 A' 1481 1449 0.978 38 242
    9 A' 1351 1302 0.964 38 243
    10 A' 1242 1284 1.034 38 244
    11 A' 1128 1213 1.075 38 245
    12 A' 1078 1048 0.972 38 246
    13 A' 993 964 0.970 38 247
    14 A' 932 962 1.032 38 248
    15 A' 842 904 1.074 38 249
    16 A' 719 692 0.962 38 250
    17 A' 597 603 1.009 38 251
    18 A' 179 254 1.415 38 252
    19 A" 3215 3039 0.945 38 253
    20 A" 3113 2967 0.953 38 254
    21 A" 3054 2927 0.958 38 255
    22 A" 1491 1467 0.984 38 256
    23 A" 1396 1432 1.026 38 257
    24 A" 1345 1356 1.008 38 258
    25 A" 1311 1302 0.993 38 259
    26 A" 1238 1297 1.047 38 260
    27 A" 1153 1207 1.047 38 261
    28 A" 1058 1113 1.052 38 262
    29 A" 964 1082 1.123 38 263
    30 A" 935 937 1.003 38 264
    31 A" 901 800 0.888 38 265
    32 A" 779 702 0.901 38 266
    33 A" 389 387 0.994 38 267
C8H8 cubane 1 A1g 3173 2995 0.944 39 268
    2 A1g 1036 1002 0.967 39 269
    3 A2u 3138 2978 0.949 39 270
    4 A2u 1043 839 0.804 39 271
    5 Eg 1143 1083 0.948 39 272
    6 Eg 920 912 0.991 39 273
    7 Eu 1169 1151 0.985 39 274
    8 Eu 624 617 0.989 39 275
    9 T1g 1162 1130 0.973 39 276
    10 T1u 3155 2978 0.944 39 277
    11 T1u 1284 1230 0.958 39 278
    12 T1u 874 853 0.976 39 279
    13 T2g 3147 2970 0.944 39 280
    14 T2g 1247 1182 0.948 39 281
    15 T2g 846 821 0.971 39 282
    16 T2g 674 665 0.987 39 283
    17 T2u 1102 1036 0.940 39 284
    18 T2u 842 829 0.984 39 285

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