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 MP4/6-311G*
Scale factor How many Source
Molecules Vibrations
0.959 ± 0.115 110 321 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4315 4401 1.020 1 1
LiH Lithium Hydride 1 Σ 1392 1405 1.009 2 2
Li2 Lithium diatomic 1 Σg 348 351 1.011 3 3
NaH sodium hydride 1 Σ 1147 1172 1.021 4 4
Na2 Sodium diatomic 1 Σg 157 159 1.016 5 5
BeH beryllium monohydride 1 Σ 2028 2061 1.016 6 6
MgH magnesium monohydride 1 Σ 1470 1493 1.015 7 7
BH Boron monohydride 1 Σ 2328 2367 1.016 8 8
AlH aluminum monohydride 1 Σ 1682 1682 1.000 9 9
C2 Carbon diatomic 1 Σg 1731 1855 1.071 10 10
Si2 Silicon diatomic 1 Σg 536 511 0.954 11 11
NH Imidogen 1 Σ 3280 3283 1.001 12 12
CN Cyano radical 1 Σ 2686 2069 0.770 13 13
N2 Nitrogen diatomic 1 Σg 2186 2359 1.079 14 14
SiN Silicon nitride 1 Σ 1386 1151 0.831 15 15
PH phosphorus monohydride 1 Σ 2289 2364 1.032 16 16
CP Carbon monophosphide 1 Σ 1285 1240 0.965 17 17
PN Phosphorus mononitride 1 Σ 1142 1337 1.170 18 18
P2 Phosphorus diatomic 1 Σg 722 781 1.081 19 19
OH Hydroxyl radical 1 Σ 3709 3738 1.008 20 20
LiO lithium oxide 1 Σ 903 815 0.902 21 21
BeO beryllium oxide 1 Σ 812 1457 1.795 22 22
BO boron monoxide 1 Σ 1871 1885 1.007 23 23
CO Carbon monoxide 1 Σ 2010 2170 1.079 24 24
NaO sodium monoxide 1 Σ 557 492 0.884 25 25
MgO magnesium oxide 1 Σ 1183 785 0.663 26 26
SiO Silicon monoxide 1 Σ 1012 1242 1.226 27 27
HS Mercapto radical 1 Σ 2585 2696 1.043 28 28
BeS beryllium sulfide 1 Σ 951 998 1.049 29 29
BS boron sulfide 1 Σ 1169 1180 1.009 30 30
CS carbon monosulfide 1 Σ 1164 1285 1.104 31 31
SO Sulfur monoxide 1 Σ 1069 1151 1.077 32 32
MgS magnesium sulfide 1 Σ 539 529 0.981 33 33
AlS Aluminum sulfide 1 Σ 665 617 0.927 34 34
SiS silicon monosulfide 1 Σ 699 750 1.073 35 35
S2 Sulfur diatomic 1 Σg 664 726 1.093 36 36
HF Hydrogen fluoride 1 Σ 4067 4138 1.018 37 37
LiF lithium fluoride 1 Σ 954 911 0.955 38 38
BeF Beryllium monofluoride 1 Σ 1226 1247 1.017 39 39
CF Fluoromethylidyne 1 Σ 1297 1308 1.008 40 40
NF nitrogen fluoride 1 Σ 1151 1141 0.991 41 41
F2 Fluorine diatomic 1 Σg 794 917 1.155 42 42
NaF sodium fluoride 1 Σ 572 536 0.937 43 43
MgF Magnesium monofluoride 1 Σ 717 712 0.993 44 44
AlF Aluminum monofluoride 1 Σ 809 802 0.991 45 45
SiF silicon monofluoride 1 Σ 844 857 1.016 46 46
PF phosphorus monofluoride 1 Σ 806 847 1.050 47 47
SF Monosulfur monofluoride 1 Σ 767 838 1.092 48 48
HCl Hydrogen chloride 1 Σ 2880 2991 1.039 49 49
LiCl lithium chloride 1 Σ 654 643 0.984 50 50
BeCl beryllium monochloride 1 Σ 859 847 0.986 51 51
BCl boron monochloride 1 Σ 862 840 0.975 52 52
CCl carbon monochloride 1 Σ 870 877 1.007 53 53
ClO Monochlorine monoxide 1 Σ 808 854 1.057 54 54
ClF Chlorine monofluoride 1 Σ 691 783 1.133 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 520 536 1.029 58 58
PCl phosphorus chloride 1 Σ 514 551 1.073 59 59
SCl sulfur monochloride 1 Σ 526 577 1.097 60 60
Cl2 Chlorine diatomic 1 Σg 508 560 1.102 61 61
BeH2 beryllium dihydride 2 Σu 2236 2159 0.966 62 62
    3 Πu 719 698 0.971 62 63
MgH2 magnesium dihydride 2 Σu 1615 1572 0.973 63 64
    3 Πu 455 440 0.967 63 65
BH2 boron dihydride 2 A1 1007 954 0.947 64 66
AlH2 aluminum dihydride 1 A1 1859 1770 0.952 65 67
    2 A1 765 760 0.994 65 68
    3 B2 1897 1807 0.953 65 69
SiH2 silicon dihydride 1 A1 2032 1996 0.982 66 70
    2 A1 1032 999 0.968 66 71
    3 B2 2029 1993 0.982 66 72
NH2 Amino radical 1 A1 3368 3219 0.956 67 73
    2 A1 1619 1497 0.925 67 74
    3 B2 3471 3301 0.951 67 75
HCN Hydrogen cyanide 1 Σ 3428 3312 0.966 68 76
    2 Σ 2011 2089 1.039 68 77
    3 Π 712 712 1.001 68 78
PH2 Phosphino radical 1 A1 2334 2310 0.990 69 79
    2 A1 1153 1102 0.956 69 80
HCP HCP 1 Σ 3315 3217 0.970 70 81
    2 Σ 1230 1278 1.040 70 82
    3 Π 648 674 1.041 70 83
HPO HPO 1 A' 2057 2095 1.018 71 84
    2 A' 1095 1188 1.085 71 85
    3 A' 1012 986 0.974 71 86
H2O Water 1 A1 3814 3657 0.959 72 87
    2 A1 1746 1595 0.914 72 88
    3 B2 3941 3756 0.953 72 89
BeOH beryllium hydroxide 2 A' 1283 1246 0.971 73 90
HBO Boron hydride oxide 1 Σ 2864 2850 0.995 74 91
    2 Σ 1740 1826 1.049 74 92
    3 Π 757 756 0.999 74 93
HCO Formyl radical 1 A' 2606 2434 0.934 75 94
    2 A' 1876 1868 0.996 75 95
    3 A' 1124 1081 0.962 75 96
HNO Nitrosyl hydride 1 A' 2902 2684 0.925 76 97
    2 A' 1592 1565 0.983 76 98
    3 A' 1494 1501 1.004 76 99
HO2 Hydroperoxy radical 1 A' 3647 3436 0.942 77 100
    2 A' 1504 1392 0.925 77 101
    3 A' 1204 1098 0.912 77 102
NaOH sodium hydroxide 1 Σ 3900 3637 0.933 78 103
    2 Σ 602 540 0.897 78 104
    3 Π 192 300 1.564 78 105
H2S Hydrogen sulfide 1 A1 2621 2615 0.998 79 106
    2 A1 1251 1183 0.945 79 107
    3 B2 2642 2626 0.994 79 108
HBS hydrogen boron sulfide 1 Σ 2798 2736 0.978 80 109
    2 Σ 1162 1172 1.009 80 110
HCF Fluoromethylene 1 A' 2783 2643 0.950 81 111
    2 A' 1471 1403 0.954 81 112
    3 A' 1212 1189 0.981 81 113
HOF Hypofluorous acid 1 A' 3738 3537 0.946 82 114
    2 A' 1417 1393 0.983 82 115
    3 A' 858 886 1.033 82 116
HOCl hypochlorous acid 1 A' 3757 3609 0.961 83 117
    2 A' 1308 1239 0.947 83 118
    3 A' 671 724 1.079 83 119
BH3 boron trihydride 2 A2" 1149 1148 0.999 84 120
    3 E' 2674 2602 0.973 84 121
    4 E' 1192 1197 1.004 84 122
AlH3 aluminum trihydride 1 A1' 1942 1900 0.979 85 123
    2 A2" 716 698 0.975 85 124
    3 E' 1953 1883 0.964 85 125
    4 E' 790 783 0.992 85 126
C2H2 Acetylene 1 Σg 3494 3374 0.966 86 127
    2 Σg 1947 1974 1.014 86 128
    3 Σu 3402 3289 0.967 86 129
    4 Πg 324 612 1.890 86 130
    5 Πu 722 730 1.011 86 131
SiH3 Silyl radical 1 A1 2203 2136 0.970 87 132
    2 A1 771 728 0.944 87 133
    3 E 2237 2185 0.977 87 134
    4 E 941 922 0.980 87 135
NH3 Ammonia 1 A1 3481 3337 0.959 88 136
    2 A1 1183 950 0.803 88 137
    3 E 3620 3444 0.951 88 138
    4 E 1764 1627 0.922 88 139
PH3 Phosphine 1 A1 2366 2323 0.982 89 140
    2 A1 1054 992 0.941 89 141
    3 E 2376 2328 0.980 89 142
    4 E 1160 1118 0.964 89 143
H2CO Formaldehyde 1 A1 2904 2782 0.958 90 144
    2 A1 1752 1746 0.997 90 145
    3 A1 1542 1500 0.973 90 146
    4 B1 1175 1167 0.993 90 147
    5 B2 2966 2843 0.958 90 148
    6 B2 1273 1249 0.981 90 149
H2O2 Hydrogen peroxide 1 A 3786 3599 0.951 91 150
    2 A 1505 1402 0.932 91 151
    3 A 895 877 0.980 91 152
    4 A 310 371 1.197 91 153
    5 B 3788 3608 0.952 91 154
    6 B 1330 1266 0.952 91 155
H2CS Thioformaldehyde 1 A1 3063 2971 0.970 92 156
    2 A1 1523 1456 0.956 92 157
    3 A1 1066 1059 0.994 92 158
    4 B1 1007 990 0.983 92 159
    5 B2 3155 3025 0.959 92 160
    6 B2 1033 991 0.959 92 161
H2S2 Disulfane 1 A 2586 2556 0.988 93 162
    2 A 916 882 0.963 93 163
    3 A 492 515 1.045 93 164
    4 A 432 417 0.967 93 165
    5 B 2587 2559 0.989 93 166
    6 B 913 878 0.961 93 167
CH4 Methane 1 A1 3028 2917 0.963 94 168
    2 E 1583 1534 0.969 94 169
    3 T2 3153 3019 0.957 94 170
    4 T2 1373 1306 0.951 94 171
SiH4 Silane 1 A1 2232 2187 0.980 95 172
    2 E 977 975 0.998 95 173
    3 T2 2239 2191 0.978 95 174
    4 T2 926 914 0.987 95 175
CH2NH Methanimine 1 A' 3428 3263 0.952 96 176
    2 A' 3148 3024 0.961 96 177
    3 A' 3034 2914 0.961 96 178
    4 A' 1666 1638 0.984 96 179
    5 A' 1487 1452 0.977 96 180
    6 A' 1410 1344 0.954 96 181
    7 A' 1091 1058 0.970 96 182
    8 A" 1177 1127 0.958 96 183
    9 A" 1067 1061 0.994 96 184
CH3F Methyl fluoride 1 A1 3038 2930 0.965 97 185
    2 A1 1525 1464 0.960 97 186
    3 A1 1079 1049 0.973 97 187
    4 E 3131 3006 0.960 97 188
    5 E 1522 1467 0.964 97 189
    6 E 1212 1182 0.975 97 190
SiH3F monofluorosilane 1 A1 2260 2206 0.976 98 191
    2 A1 1035 990 0.956 98 192
    3 A1 869 872 1.004 98 193
    4 E 2265 2196 0.969 98 194
    5 E 967 956 0.989 98 195
    6 E 749 728 0.972 98 196
CH3Cl Methyl chloride 1 A1 3072 2966 0.966 99 197
    2 A1 1435 1355 0.944 99 198
    3 A1 753 732 0.973 99 199
    4 E 3176 3042 0.958 99 200
    5 E 1503 1455 0.968 99 201
    6 E 1061 1015 0.957 99 202
SiH3Cl chlorosilane 1 A1 2258 2201 0.975 100 203
    2 A1 973 949 0.976 100 204
    3 A1 548 551 1.005 100 205
    4 E 2271 2195 0.967 100 206
    5 E 962 954 0.992 100 207
    6 E 683 664 0.973 100 208
C2H4 Ethylene 1 Ag 3145 3026 0.962 101 209
    2 Ag 1667 1623 0.974 101 210
    3 Ag 1368 1342 0.981 101 211
    4 Au 1046 1023 0.978 101 212
    5 B1u 3127 2989 0.956 101 213
    6 B1u 1480 1444 0.976 101 214
    7 B2g 889 940 1.057 101 215
    8 B2u 3236 3105 0.959 101 216
    9 B2u 832 826 0.993 101 217
    10 B3g 3211 3086 0.961 101 218
    11 B3g 1241 1217 0.981 101 219
    12 B3u 948 949 1.001 101 220
N2H4 Hydrazine 1 A 3586 3398 0.948 102 221
    2 A 3475 3329 0.958 102 222
    3 A 1765 1642 0.930 102 223
    4 A 1389 1275 0.918 102 224
    5 A 1158 1076 0.929 102 225
    6 A 903 780 0.863 102 226
    7 A 441 377 0.853 102 227
    8 B 3592 3350 0.933 102 228
    9 B 3463 3314 0.957 102 229
    10 B 1749 1628 0.931 102 230
    11 B 1341 1275 0.951 102 231
    12 B 1089 966 0.887 102 232
CH3OH Methyl alcohol 1 A' 3825 3681 0.962 103 233
    2 A' 3136 3000 0.957 103 234
    3 A' 2993 2844 0.950 103 235
    4 A' 1536 1477 0.962 103 236
    5 A' 1511 1455 0.963 103 237
    6 A' 1417 1345 0.950 103 238
    7 A' 1095 1060 0.968 103 239
    8 A' 1077 1033 0.959 103 240
    9 A" 3051 2960 0.970 103 241
    10 A" 1521 1477 0.971 103 242
    11 A" 1183 1165 0.984 103 243
    12 A" 365 200 0.547 103 244
CH3SH Methanethiol 1 A' 3146 3000 0.954 104 245
    2 A' 3051 2931 0.961 104 246
    3 A' 2614 2597 0.993 104 247
    4 A' 1510 1475 0.977 104 248
    5 A' 1416 1335 0.943 104 249
    6 A' 1124 1074 0.955 104 250
    7 A' 813 803 0.988 104 251
    8 A' 730 708 0.970 104 252
    9 A" 3143 3000 0.955 104 253
    10 A" 1499 1430 0.954 104 254
    11 A" 1009 976 0.968 104 255
CH3NH2 methyl amine 1 A' 3498 3361 0.961 105 256
    2 A' 3078 2961 0.962 105 257
    3 A' 2981 2820 0.946 105 258
    4 A' 1741 1623 0.932 105 259
    5 A' 1522 1473 0.968 105 260
    6 A' 1482 1430 0.965 105 261
    7 A' 1207 1130 0.936 105 262
    8 A' 1073 1044 0.973 105 263
    9 A' 917 780 0.850 105 264
    10 A" 3585 3427 0.956 105 265
    11 A" 3119 2985 0.957 105 266
    12 A" 1541 1485 0.963 105 267
    13 A" 1386 1335 0.963 105 268
    14 A" 987     105 269
    15 A" 335 268 0.800 105 270
CH3PH2 Methyl phosphine 1 A 3133 3000 0.958 106 271
    2 A 3041 2938 0.966 106 272
    3 A 2347 2297 0.979 106 273
    4 A 1499 1450 0.967 106 274
    5 A 1383 1238 0.895 106 275
    6 A 1135 1086 0.957 106 276
    7 A 1022 977 0.956 106 277
    8 A 754 740 0.981 106 278
    9 A 697 677 0.972 106 279
    10 A 3124 2992 0.958 106 280
    11 A 2353 2312 0.982 106 281
    12 A 1504 1450 0.964 106 282
    13 A 1057 1017 0.962 106 283
    15 A 230 207 0.899 106 284
C2H6 Ethane 1 A1g 3031 2954 0.975 107 285
    2 A1g 1452 1388 0.956 107 286
    3 A1g 1021 995 0.974 107 287
    4 A1u 317 289 0.911 107 288
    5 A2u 3029 2896 0.956 107 289
    6 A2u 1431 1379 0.964 107 290
    7 Eg 3095 2969 0.959 107 291
    8 Eg 1527 1468 0.961 107 292
    9 Eg 1238 1190 0.961 107 293
    10 Eu 3117 2985 0.958 107 294
    11 Eu 1530 1469 0.960 107 295
    12 Eu 826 822 0.995 107 296
CH3SiH3 methyl silane 1 A1 3028 2898 0.957 108 297
    2 A1 2217 2166 0.977 108 298
    3 A1 1345 1260 0.937 108 299
    4 A1 952 940 0.987 108 300
    5 A1 709 700 0.987 108 301
    6 A2 183 187 1.020 108 302
    7 E 3113 2982 0.958 108 303
    8 E 2218 2169 0.978 108 304
    9 E 1493 1403 0.940 108 305
    10 E 964 980 1.016 108 306
    11 E 911 868 0.952 108 307
    12 E 526 540 1.027 108 308
Si2H6 disilane 1 A1g 2211 2152 0.973 109 309
    2 A1g 939 909 0.969 109 310
    3 A1g 443 434 0.981 109 311
    4 A1u 145 131 0.906 109 312
    5 A2u 2202 2154 0.978 109 313
    6 A2u 864 844 0.976 109 314
    7 Eg 2212 2155 0.974 109 315
    8 Eg 942 929 0.987 109 316
    9 Eg 651 625 0.960 109 317
    10 Eu 2220 2179 0.981 109 318
    11 Eu 957 940 0.981 109 319
    12 Eu 389 379 0.974 109 320

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.

40 160 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