return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD/6-311G*
Scale factor How many Source
Molecules Vibrations
0.954 ± 0.109 110 321 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4268 4401 1.031 1 1
LiH Lithium Hydride 1 Σ 1369 1405 1.027 2 2
Li2 Lithium diatomic 1 Σg 348 351 1.011 3 3
NaH sodium hydride 1 Σ 1116 1172 1.050 4 4
Na2 Sodium diatomic 1 Σg 153 159 1.038 5 5
BeH beryllium monohydride 1 Σ 1996 2061 1.033 6 6
MgH magnesium monohydride 1 Σ 1425 1493 1.047 7 7
BH Boron monohydride 1 Σ 2313 2367 1.023 8 8
AlH aluminum monohydride 1 Σ 1666 1682 1.010 9 9
CH Methylidyne 1 Σ 2820 2861 1.014 10 10
C2 Carbon diatomic 1 Σg 1864 1855 0.995 11 11
Si2 Silicon diatomic 1 Σg 508 511 1.006 12 12
NH Imidogen 1 Σ 3250 3283 1.010 13 13
CN Cyano radical 1 Σ 2135 2069 0.969 14 14
N2 Nitrogen diatomic 1 Σg 1658 2359 1.422 15 15
PH phosphorus monohydride 1 Σ 2279 2364 1.037 16 16
CP Carbon monophosphide 1 Σ 1276 1240 0.972 17 17
PN Phosphorus mononitride 1 Σ 1386 1337 0.965 18 18
P2 Phosphorus diatomic 1 Σg 797 781 0.980 19 19
OH Hydroxyl radical 1 Σ 3702 3738 1.010 20 20
LiO lithium oxide 1 Σ 911 815 0.894 21 21
BeO beryllium oxide 1 Σ 1544 1457 0.943 22 22
BO boron monoxide 1 Σ 1935 1885 0.974 23 23
CO Carbon monoxide 1 Σ 2232 2170 0.972 24 24
NaO sodium monoxide 1 Σ 561 492 0.878 25 25
MgO magnesium oxide 1 Σ 721 785 1.089 26 26
SiO Silicon monoxide 1 Σ 1286 1242 0.965 27 27
HS Mercapto radical 1 Σ 2583 2696 1.044 28 28
BeS beryllium sulfide 1 Σ 1017 998 0.982 29 29
BS boron sulfide 1 Σ 1208 1180 0.977 30 30
CS carbon monosulfide 1 Σ 1337 1285 0.961 31 31
SO Sulfur monoxide 1 Σ 1145 1151 1.005 32 32
MgS magnesium sulfide 1 Σ 513 529 1.030 33 33
AlS Aluminum sulfide 1 Σ 612 617 1.009 34 34
SiS silicon monosulfide 1 Σ 769 750 0.975 35 35
S2 Sulfur diatomic 1 Σg 705 726 1.029 36 36
HF Hydrogen fluoride 1 Σ 4091 4138 1.012 37 37
LiF lithium fluoride 1 Σ 964 911 0.944 38 38
BeF Beryllium monofluoride 1 Σ 1242 1247 1.004 39 39
CF Fluoromethylidyne 1 Σ 1337 1308 0.978 40 40
NF nitrogen fluoride 1 Σ 1178 1141 0.969 41 41
F2 Fluorine diatomic 1 Σg 886 917 1.035 42 42
NaF sodium fluoride 1 Σ 576 536 0.929 43 43
MgF Magnesium monofluoride 1 Σ 725 712 0.981 44 44
AlF Aluminum monofluoride 1 Σ 821 802 0.978 45 45
SiF silicon monofluoride 1 Σ 861 857 0.996 46 46
PF phosphorus monofluoride 1 Σ 825 847 1.027 47 47
SF Monosulfur monofluoride 1 Σ 791 838 1.058 48 48
HCl Hydrogen chloride 1 Σ 2882 2991 1.038 49 49
LiCl lithium chloride 1 Σ 654 643 0.983 50 50
BeCl beryllium monochloride 1 Σ 859 847 0.985 51 51
BCl boron monochloride 1 Σ 865 840 0.971 52 52
CCl carbon monochloride 1 Σ 878 877 0.999 53 53
ClO Monochlorine monoxide 1 Σ 775 854 1.101 54 54
ClF Chlorine monofluoride 1 Σ 724 783 1.082 55 55
NaCl Sodium Chloride 1 Σ 364 365 1.002 56 56
MgCl magnesium monochloride 1 Σ 464 462 0.997 57 57
SiCl Clorosilylidyne 1 Σ 524 536 1.023 58 58
PCl phosphorus chloride 1 Σ 521 551 1.059 59 59
SCl sulfur monochloride 1 Σ 536 577 1.077 60 60
Cl2 Chlorine diatomic 1 Σg 523 560 1.070 61 61
BeH2 beryllium dihydride 2 Σu 2222 2159 0.972 62 62
    3 Πu 715 698 0.976 62 63
MgH2 magnesium dihydride 2 Σu 1597 1572 0.984 63 64
    3 Πu 450 440 0.978 63 65
BH2 boron dihydride 2 A1 1004 954 0.949 64 66
AlH2 aluminum dihydride 1 A1 1835 1770 0.964 65 67
    2 A1 760 760 1.000 65 68
    3 B2 1875 1807 0.964 65 69
SiH2 silicon dihydride 1 A1 2018 1996 0.989 66 70
    2 A1 1028 999 0.972 66 71
    3 B2 2015 1993 0.989 66 72
NH2 Amino radical 1 A1 3363 3219 0.957 67 73
    2 A1 1620 1497 0.924 67 74
    3 B2 3462 3301 0.954 67 75
HCN Hydrogen cyanide 1 Σ 3455 3312 0.958 68 76
    2 Σ 2162 2089 0.966 68 77
    3 Π 743 712 0.958 68 78
PH2 Phosphino radical 1 A1 2322 2310 0.995 69 79
    2 A1 1153 1102 0.956 69 80
HCP HCP 1 Σ 3351 3217 0.960 70 81
    2 Σ 1330 1278 0.961 70 82
    3 Π 681 674 0.990 70 83
HPO HPO 1 A' 2110 2095 0.993 71 84
    2 A' 1214 1188 0.978 71 85
    3 A' 1038 986 0.950 71 86
H2O Water 1 A1 3271 3657 1.118 72 87
    2 A1 1820 1595 0.877 72 88
    3 B2 3380 3756 1.111 72 89
BeOH beryllium hydroxide 2 A' 1296 1246 0.961 73 90
HBO Boron hydride oxide 1 Σ 2878 2850 0.990 74 91
    2 Σ 1876 1826 0.973 74 92
    3 Π 782 756 0.967 74 93
HCO Formyl radical 1 A' 2668 2434 0.913 75 94
    2 A' 1952 1868 0.957 75 95
    3 A' 1144 1081 0.945 75 96
HNO Nitrosyl hydride 1 A' 2965 2684 0.905 76 97
    2 A' 1675 1565 0.935 76 98
    3 A' 1623 1501 0.925 76 99
HO2 Hydroperoxy radical 1 A' 3674 3436 0.935 77 100
    2 A' 1520 1392 0.916 77 101
    3 A' 1180 1098 0.930 77 102
NaOH sodium hydroxide 1 Σ 3939 3637 0.923 78 103
    2 Σ 606 540 0.891 78 104
    3 Π 226 300 1.329 78 105
H2S Hydrogen sulfide 1 A1 2619 2615 0.998 79 106
    2 A1 1256 1183 0.942 79 107
    3 B2 2639 2626 0.995 79 108
HBS hydrogen boron sulfide 1 Σ 2809 2736 0.974 80 109
    2 Σ 1208 1172 0.971 80 110
HCF Fluoromethylene 1 A' 2803 2643 0.943 81 111
    2 A' 1482 1403 0.947 81 112
    3 A' 1248 1189 0.952 81 113
HOF Hypofluorous acid 1 A' 3783 3537 0.935 82 114
    2 A' 1463 1393 0.952 82 115
    3 A' 938 886 0.945 82 116
HOCl hypochlorous acid 1 A' 3809 3609 0.948 83 117
    2 A' 1329 1239 0.932 83 118
    3 A' 703 724 1.030 83 119
BH3 boron trihydride 2 A2" 1147 1148 1.001 84 120
    3 E' 2665 2602 0.976 84 121
    4 E' 1192 1197 1.004 84 122
AlH3 aluminum trihydride 1 A1' 1930 1900 0.984 85 123
    2 A2" 711 698 0.982 85 124
    3 E' 1942 1883 0.970 85 125
    4 E' 785 783 0.998 85 126
C2H2 Acetylene 1 Σg 3514 3374 0.960 86 127
    2 Σg 2026 1974 0.975 86 128
    3 Σu 3414 3289 0.963 86 129
    4 Πg 430 612 1.424 86 130
    5 Πu 745 730 0.980 86 131
SiH3 Silyl radical 1 A1 2195 2136 0.973 87 132
    2 A1 768 728 0.947 87 133
    3 E 2227 2185 0.981 87 134
    4 E 936 922 0.985 87 135
NH3 Ammonia 1 A1 3501 3337 0.953 88 136
    2 A1 1180 950 0.805 88 137
    3 E 3632 3444 0.948 88 138
    4 E 1770 1627 0.919 88 139
PH3 Phosphine 1 A1 2357 2323 0.985 89 140
    2 A1 1057 992 0.938 89 141
    3 E 2366 2328 0.984 89 142
    4 E 1161 1118 0.963 89 143
H2CO Formaldehyde 1 A1 2943 2782 0.945 90 144
    2 A1 1828 1746 0.955 90 145
    3 A1 1566 1500 0.958 90 146
    4 B1 1196 1167 0.976 90 147
    5 B2 3011 2843 0.944 90 148
    6 B2 1293 1249 0.966 90 149
H2O2 Hydrogen peroxide 1 A 3819 3599 0.942 91 150
    2 A 1534 1402 0.914 91 151
    3 A 962 877 0.912 91 152
    4 A 336 371 1.106 91 153
    5 B 3821 3608 0.944 91 154
    6 B 1370 1266 0.924 91 155
H2CS Thioformaldehyde 1 A1 3096 2971 0.959 92 156
    2 A1 1539 1456 0.945 92 157
    3 A1 1100 1059 0.963 92 158
    4 B1 1026 990 0.965 92 159
    5 B2 3186 3025 0.949 92 160
    6 B2 1041 991 0.952 92 161
H2S2 Disulfane 1 A 2591 2556 0.986 93 162
    2 A 925 882 0.953 93 163
    3 A 500 515 1.028 93 164
    4 A 434 417 0.961 93 165
    5 B 2591 2559 0.987 93 166
    6 B 923 878 0.951 93 167
CH4 Methane 1 A1 3037 2917 0.961 94 168
    2 E 1587 1534 0.967 94 169
    3 T2 3155 3019 0.957 94 170
    4 T2 1379 1306 0.947 94 171
SiH4 Silane 1 A1 2225 2187 0.983 95 172
    2 E 972 975 1.003 95 173
    3 T2 2230 2191 0.982 95 174
    4 T2 925 914 0.988 95 175
CH2NH Methanimine 1 A' 3459 3263 0.943 96 176
    2 A' 3164 3024 0.956 96 177
    3 A' 3057 2914 0.953 96 178
    4 A' 1714 1638 0.956 96 179
    5 A' 1509 1452 0.962 96 180
    6 A' 1425 1344 0.943 96 181
    7 A' 1102 1058 0.960 96 182
    8 A" 1186 1127 0.950 96 183
    9 A" 1087 1061 0.975 96 184
CH3F Methyl fluoride 1 A1 3054 2930 0.960 97 185
    2 A1 1535 1464 0.954 97 186
    3 A1 1104 1049 0.950 97 187
    4 E 3142 3006 0.957 97 188
    5 E 1530 1467 0.959 97 189
    6 E 1223 1182 0.966 97 190
SiH3F monofluorosilane 1 A1 2258 2206 0.977 98 191
    2 A1 1032 990 0.959 98 192
    3 A1 880 872 0.991 98 193
    4 E 2262 2196 0.971 98 194
    5 E 967 956 0.988 98 195
    6 E 751 728 0.969 98 196
CH3Cl Methyl chloride 1 A1 3088 2966 0.960 99 197
    2 A1 1444 1355 0.938 99 198
    3 A1 761 732 0.962 99 199
    4 E 3188 3042 0.954 99 200
    5 E 1510 1455 0.963 99 201
    6 E 1068 1015 0.950 99 202
SiH3Cl chlorosilane 1 A1 2255 2201 0.976 100 203
    2 A1 972 949 0.976 100 204
    3 A1 550 551 1.002 100 205
    4 E 2267 2195 0.968 100 206
    5 E 961 954 0.993 100 207
    6 E 684 664 0.971 100 208
C2H4 Ethylene 1 Ag 3159 3026 0.958 101 209
    2 Ag 1697 1623 0.956 101 210
    3 Ag 1383 1342 0.971 101 211
    4 Au 1051 1023 0.974 101 212
    5 B1u 3141 2989 0.952 101 213
    6 B1u 1489 1444 0.969 101 214
    7 B2g 918 940 1.023 101 215
    8 B2u 3246 3105 0.957 101 216
    9 B2u 839 826 0.984 101 217
    10 B3g 3220 3086 0.958 101 218
    11 B3g 1251 1217 0.973 101 219
    12 B3u 963 949 0.985 101 220
N2H4 Hydrazine 1 A 3606 3398 0.942 102 221
    2 A 3503 3329 0.950 102 222
    3 A 1777 1642 0.924 102 223
    4 A 1398 1275 0.912 102 224
    5 A 1169 1076 0.920 102 225
    6 A 921 780 0.847 102 226
    7 A 447 377 0.842 102 227
    8 B 3612 3350 0.928 102 228
    9 B 3490 3314 0.950 102 229
    10 B 1761 1628 0.924 102 230
    11 B 1353 1275 0.942 102 231
    12 B 1089 966 0.887 102 232
CH3OH Methyl alcohol 1 A' 3860 3681 0.954 103 233
    2 A' 3143 3000 0.955 103 234
    3 A' 3009 2844 0.945 103 235
    4 A' 1544 1477 0.956 103 236
    5 A' 1521 1455 0.957 103 237
    6 A' 1427 1345 0.942 103 238
    7 A' 1108 1060 0.956 103 239
    8 A' 1095 1033 0.944 103 240
    9 A" 3062 2960 0.967 103 241
    10 A" 1529 1477 0.966 103 242
    11 A" 1194 1165 0.975 103 243
    12 A" 361 200 0.553 103 244
CH3SH Methanethiol 1 A' 3156 3000 0.951 104 245
    2 A' 3067 2931 0.956 104 246
    3 A' 2616 2597 0.993 104 247
    4 A' 1518 1475 0.972 104 248
    5 A' 1425 1335 0.937 104 249
    6 A' 1133 1074 0.948 104 250
    7 A' 819 803 0.980 104 251
    8 A' 739 708 0.958 104 252
    9 A" 3155 3000 0.951 104 253
    10 A" 1506 1430 0.949 104 254
    11 A" 1015 976 0.961 104 255
CH3PH2 Methyl phosphine 1 A 3142 3000 0.955 105 256
    2 A 3054 2938 0.962 105 257
    3 A 2343 2297 0.980 105 258
    4 A 1507 1450 0.962 105 259
    5 A 1392 1238 0.889 105 260
    6 A 1138 1086 0.954 105 261
    7 A 1029 977 0.949 105 262
    8 A 759 740 0.975 105 263
    9 A 703 677 0.964 105 264
    10 A 3132 2992 0.955 105 265
    11 A 2348 2312 0.985 105 266
    12 A 1511 1450 0.960 105 267
    13 A 1062 1017 0.957 105 268
    15 A 229 207 0.904 105 269
C2H6 Ethane 1 A1g 3044 2954 0.970 106 270
    2 A1g 1463 1388 0.949 106 271
    3 A1g 1029 995 0.967 106 272
    4 A1u 315 289 0.916 106 273
    5 A2u 3041 2896 0.952 106 274
    6 A2u 1440 1379 0.958 106 275
    7 Eg 3100 2969 0.958 106 276
    8 Eg 1533 1468 0.957 106 277
    9 Eg 1245 1190 0.956 106 278
    10 Eu 3123 2985 0.956 106 279
    11 Eu 1537 1469 0.956 106 280
    12 Eu 832 822 0.988 106 281
CH3SiH3 methyl silane 1 A1 3041 2898 0.953 107 282
    2 A1 2213 2166 0.979 107 283
    3 A1 1355 1260 0.930 107 284
    4 A1 953 940 0.986 107 285
    5 A1 713 700 0.982 107 286
    6 A2 181 187 1.031 107 287
    7 E 3120 2982 0.956 107 288
    8 E 2211 2169 0.981 107 289
    9 E 1500 1403 0.935 107 290
    10 E 963 980 1.018 107 291
    11 E 915 868 0.949 107 292
    12 E 529 540 1.020 107 293
Si2H6 disilane 1 A1g 2207 2152 0.975 108 294
    2 A1g 941 909 0.966 108 295
    3 A1g 444 434 0.979 108 296
    4 A1u 143 131 0.917 108 297
    5 A2u 2197 2154 0.981 108 298
    6 A2u 866 844 0.975 108 299
    7 Eg 2205 2155 0.977 108 300
    8 Eg 940 929 0.988 108 301
    9 Eg 652 625 0.959 108 302
    10 Eu 2213 2179 0.984 108 303
    11 Eu 956 940 0.983 108 304
    12 Eu 393 379 0.966 108 305

How do we calculate the scaling factor? 2015 08 03 12:34

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