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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at QCISD(T)/6-311G*
Scale factor How many Source
Molecules Vibrations
0.963 ± 0.111 111 322 cccbdb
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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 1.039 5 5
BeH beryllium monohydride 1 Σ 1990 2061 1.036 6 6
MgH magnesium monohydride 1 Σ 1420 1493 1.051 7 7
BH Boron monohydride 1 Σ 2303 2367 1.028 8 8
AlH aluminum monohydride 1 Σ 1659 1682 1.014 9 9
CH Methylidyne 1 Σ 2802 2861 1.021 10 10
C2 Carbon diatomic 1 Σg 1814 1855 1.023 11 11
Si2 Silicon diatomic 1 Σg 490 511 1.042 12 12
NH Imidogen 1 Σ 3221 3283 1.019 13 13
CN Cyano radical 1 Σ 2100 2069 0.985 14 14
N2 Nitrogen diatomic 1 Σg 2333 2359 1.011 15 15
SiN Silicon nitride 1 Σ 1188 1151 0.969 16 16
PH phosphorus monohydride 1 Σ 2259 2364 1.047 17 17
CP Carbon monophosphide 1 Σ 1272 1240 0.975 18 18
PN Phosphorus mononitride 1 Σ 1324 1337 1.010 19 19
P2 Phosphorus diatomic 1 Σg 764 781 1.023 20 20
OH Hydroxyl radical 1 Σ 3678 3738 1.016 21 21
LiO lithium oxide 1 Σ 905 815 0.900 22 22
BeO beryllium oxide 1 Σ 1491 1457 0.977 23 23
BO boron monoxide 1 Σ 1857 1885 1.015 24 24
CO Carbon monoxide 1 Σ 2151 2170 1.009 25 25
NaO sodium monoxide 1 Σ 558 492 0.883 26 26
MgO magnesium oxide 1 Σ 714 785 1.100 27 27
SiO Silicon monoxide 1 Σ 1211 1242 1.025 28 28
HS Mercapto radical 1 Σ 2559 2696 1.054 29 29
BeS beryllium sulfide 1 Σ 970 998 1.029 30 30
BS boron sulfide 1 Σ 1161 1180 1.016 31 31
CS carbon monosulfide 1 Σ 1263 1285 1.018 32 32
SO Sulfur monoxide 1 Σ 1095 1151 1.051 33 33
MgS magnesium sulfide 1 Σ 515 529 1.026 34 34
AlS Aluminum sulfide 1 Σ 615 617 1.003 35 35
SiS silicon monosulfide 1 Σ 726 750 1.032 36 36
S2 Sulfur diatomic 1 Σg 677 726 1.071 37 37
HF Hydrogen fluoride 1 Σ 4060 4138 1.019 38 38
LiF lithium fluoride 1 Σ 959 911 0.949 39 39
BeF Beryllium monofluoride 1 Σ 1232 1247 1.013 40 40
CF Fluoromethylidyne 1 Σ 1302 1308 1.004 41 41
NF nitrogen fluoride 1 Σ 1137 1141 1.004 42 42
F2 Fluorine diatomic 1 Σg 777 917 1.180 43 43
NaF sodium fluoride 1 Σ 574 536 0.933 44 44
MgF Magnesium monofluoride 1 Σ 720 712 0.989 45 45
AlF Aluminum monofluoride 1 Σ 814 802 0.985 46 46
SiF silicon monofluoride 1 Σ 849 857 1.009 47 47
PF phosphorus monofluoride 1 Σ 809 847 1.047 48 48
SF Monosulfur monofluoride 1 Σ 766 838 1.094 49 49
HCl Hydrogen chloride 1 Σ 2858 2991 1.046 50 50
LiCl lithium chloride 1 Σ 653 643 0.985 51 51
BeCl beryllium monochloride 1 Σ 856 847 0.990 52 52
BCl boron monochloride 1 Σ 856 840 0.982 53 53
CCl carbon monochloride 1 Σ 857 877 1.024 54 54
ClO Monochlorine monoxide 1 Σ 745 854 1.146 55 55
ClF Chlorine monofluoride 1 Σ 687 783 1.141 56 56
NaCl Sodium Chloride 1 Σ 363 365 1.003 57 57
MgCl magnesium monochloride 1 Σ 462 462 1.001 58 58
SiCl Clorosilylidyne 1 Σ 517 536 1.035 59 59
PCl phosphorus chloride 1 Σ 511 551 1.078 60 60
SCl sulfur monochloride 1 Σ 521 577 1.108 61 61
Cl2 Chlorine diatomic 1 Σg 502 560 1.115 62 62
BeH2 beryllium dihydride 2 Σu 2219 2159 0.973 63 63
    3 Πu 714 698 0.978 63 64
MgH2 magnesium dihydride 2 Σu 1595 1572 0.986 64 65
    3 Πu 448 440 0.981 64 66
BH2 boron dihydride 2 A1 1002 954 0.952 65 67
AlH2 aluminum dihydride 1 A1 1826 1770 0.969 66 68
    2 A1 757 760 1.004 66 69
    3 B2 1866 1807 0.968 66 70
SiH2 silicon dihydride 1 A1 2006 1996 0.995 67 71
    2 A1 1020 999 0.979 67 72
    3 B2 2004 1993 0.994 67 73
NH2 Amino radical 1 A1 3336 3219 0.965 68 74
    2 A1 1614 1497 0.928 68 75
    3 B2 3437 3301 0.961 68 76
HCN Hydrogen cyanide 1 Σ 3426 3312 0.967 69 77
    2 Σ 2097 2089 0.996 69 78
    3 Π 720 712 0.989 69 79
PH2 Phosphino radical 1 A1 2303 2310 1.003 70 80
    2 A1 1145 1102 0.962 70 81
HCP HCP 1 Σ 3325 3217 0.968 71 82
    2 Σ 1286 1278 0.994 71 83
    3 Π 650 674 1.037 71 84
HPO HPO 1 A' 2058 2095 1.018 72 85
    2 A' 1161 1188 1.023 72 86
    3 A' 1019 986 0.967 72 87
H2O Water 1 A1 3807 3657 0.961 73 88
    2 A1 1746 1595 0.914 73 89
    3 B2 3930 3756 0.956 73 90
BeOH beryllium hydroxide 2 A' 1285 1246 0.969 74 91
HBO Boron hydride oxide 1 Σ 2860 2850 0.996 75 92
    2 Σ 1820 1826 1.003 75 93
    3 Π 765 756 0.989 75 94
HCO Formyl radical 1 A' 2624 2434 0.928 76 95
    2 A' 1880 1868 0.994 76 96
    3 A' 1133 1081 0.954 76 97
HNO Nitrosyl hydride 1 A' 2896 2684 0.927 77 98
    2 A' 1611 1565 0.972 77 99
    3 A' 1574 1501 0.954 77 100
HO2 Hydroperoxy radical 1 A' 3627 3436 0.947 78 101
    2 A' 1492 1392 0.933 78 102
    3 A' 1131 1098 0.971 78 103
NaOH sodium hydroxide 1 Σ 3901 3637 0.932 79 104
    2 Σ 604 540 0.894 79 105
    3 Π 235 300 1.275 79 106
H2S Hydrogen sulfide 1 A1 2596 2615 1.007 80 107
    2 A1 1247 1183 0.949 80 108
    3 B2 2617 2626 1.003 80 109
HBS hydrogen boron sulfide 1 Σ 2791 2736 0.980 81 110
    2 Σ 1172 1172 1.000 81 111
HCF Fluoromethylene 1 A' 2769 2643 0.955 82 112
    2 A' 1466 1403 0.957 82 113
    3 A' 1217 1189 0.977 82 114
HOF Hypofluorous acid 1 A' 3739 3537 0.946 83 115
    2 A' 1423 1393 0.979 83 116
    3 A' 860 886 1.030 83 117
HOCl hypochlorous acid 1 A' 3762 3609 0.959 84 118
    2 A' 1308 1239 0.947 84 119
    3 A' 664 724 1.090 84 120
BH3 boron trihydride 2 A2" 1143 1148 1.004 85 121
    3 E' 2657 2602 0.979 85 122
    4 E' 1188 1197 1.007 85 123
AlH3 aluminum trihydride 1 A1' 1922 1900 0.989 86 124
    2 A2" 708 698 0.985 86 125
    3 E' 1935 1883 0.973 86 126
    4 E' 783 783 1.001 86 127
C2H2 Acetylene 1 Σg 3488 3374 0.967 87 128
    2 Σg 1978 1974 0.998 87 129
    3 Σu 3394 3289 0.969 87 130
    4 Πg 338 612 1.808 87 131
    5 Πu 722 730 1.010 87 132
SiH3 Silyl radical 1 A1 2183 2136 0.979 88 133
    2 A1 764 728 0.953 88 134
    3 E 2216 2185 0.986 88 135
    4 E 932 922 0.990 88 136
NH3 Ammonia 1 A1 3472 3337 0.961 89 137
    2 A1 1184 950 0.802 89 138
    3 E 3607 3444 0.955 89 139
    4 E 1762 1627 0.923 89 140
PH3 Phosphine 1 A1 2338 2323 0.993 90 141
    2 A1 1051 992 0.944 90 142
    3 E 2348 2328 0.991 90 143
    4 E 1153 1118 0.970 90 144
H2CO Formaldehyde 1 A1 2908 2782 0.957 91 145
    2 A1 1780 1746 0.981 91 146
    3 A1 1550 1500 0.968 91 147
    4 B1 1175 1167 0.993 91 148
    5 B2 2972 2843 0.957 91 149
    6 B2 1278 1249 0.977 91 150
H2O2 Hydrogen peroxide 1 A 3779 3599 0.952 92 151
    2 A 1507 1402 0.930 92 152
    3 A 898 877 0.977 92 153
    4 A 317 371 1.169 92 154
    5 B 3782 3608 0.954 92 155
    6 B 1336 1266 0.948 92 156
H2CS Thioformaldehyde 1 A1 3068 2971 0.968 93 157
    2 A1 1525 1456 0.955 93 158
    3 A1 1065 1059 0.994 93 159
    4 B1 1005 990 0.986 93 160
    5 B2 3159 3025 0.958 93 161
    6 B2 1032 991 0.960 93 162
H2S2 Disulfane 1 A 2560 2556 0.998 94 163
    2 A 912 882 0.967 94 164
    3 A 487 515 1.057 94 165
    4 A 429 417 0.972 94 166
    5 B 2561 2559 0.999 94 167
    6 B 909 878 0.966 94 168
CH4 Methane 1 A1 3019 2917 0.966 95 169
    2 E 1580 1534 0.971 95 170
    3 T2 3139 3019 0.962 95 171
    4 T2 1372 1306 0.952 95 172
SiH4 Silane 1 A1 2215 2187 0.987 96 173
    2 E 968 975 1.008 96 174
    3 T2 2221 2191 0.986 96 175
    4 T2 919 914 0.994 96 176
CH2NH Methanimine 1 A' 3419 3263 0.954 97 177
    2 A' 3141 3024 0.963 97 178
    3 A' 3029 2914 0.962 97 179
    4 A' 1675 1638 0.978 97 180
    5 A' 1489 1452 0.975 97 181
    6 A' 1414 1344 0.951 97 182
    7 A' 1092 1058 0.969 97 183
    8 A" 1170 1127 0.963 97 184
    9 A" 1065 1061 0.996 97 185
CH3F Methyl fluoride 1 A1 3030 2930 0.967 98 186
    2 A1 1521 1464 0.963 98 187
    3 A1 1083 1049 0.968 98 188
    4 E 3120 3006 0.963 98 189
    5 E 1523 1467 0.963 98 190
    6 E 1213 1182 0.975 98 191
SiH3F monofluorosilane 1 A1 2245 2206 0.983 99 192
    2 A1 1028 990 0.963 99 193
    3 A1 872 872 1.000 99 194
    4 E 2250 2196 0.976 99 195
    5 E 961 956 0.994 99 196
    6 E 747 728 0.975 99 197
CH3Cl Methyl chloride 1 A1 3067 2966 0.967 100 198
    2 A1 1432 1355 0.946 100 199
    3 A1 746 732 0.981 100 200
    4 E 3168 3042 0.960 100 201
    5 E 1501 1455 0.969 100 202
    6 E 1059 1015 0.958 100 203
SiH3Cl chlorosilane 1 A1 2242 2201 0.982 101 204
    2 A1 967 949 0.982 101 205
    3 A1 546 551 1.009 101 206
    4 E 2254 2195 0.974 101 207
    5 E 955 954 0.999 101 208
    6 E 679 664 0.978 101 209
C2H4 Ethylene 1 Ag 3136 3026 0.965 102 210
    2 Ag 1668 1623 0.973 102 211
    3 Ag 1366 1342 0.983 102 212
    4 Au 1035 1023 0.988 102 213
    5 B1u 3119 2989 0.958 102 214
    6 B1u 1478 1444 0.976 102 215
    7 B2g 887 940 1.060 102 216
    8 B2u 3225 3105 0.963 102 217
    9 B2u 832 826 0.993 102 218
    10 B3g 3199 3086 0.965 102 219
    11 B3g 1241 1217 0.981 102 220
    12 B3u 944 949 1.006 102 221
N2H4 Hydrazine 1 A 3575 3398 0.951 103 222
    2 A 3468 3329 0.960 103 223
    3 A 1764 1642 0.931 103 224
    4 A 1388 1275 0.918 103 225
    5 A 1158 1076 0.929 103 226
    6 A 905 780 0.862 103 227
    7 A 438 377 0.859 103 228
    8 B 3581 3350 0.936 103 229
    9 B 3454 3314 0.959 103 230
    10 B 1747 1628 0.932 103 231
    11 B 1342 1275 0.950 103 232
    12 B 1090 966 0.886 103 233
CH3OH Methyl alcohol 1 A' 3819 3681 0.964 104 234
    2 A' 3124 3000 0.960 104 235
    3 A' 2985 2844 0.953 104 236
    4 A' 1535 1477 0.962 104 237
    5 A' 1510 1455 0.964 104 238
    6 A' 1419 1345 0.948 104 239
    7 A' 1095 1060 0.968 104 240
    8 A' 1080 1033 0.957 104 241
    9 A" 3038 2960 0.974 104 242
    10 A" 1520 1477 0.972 104 243
    11 A" 1184 1165 0.984 104 244
    12 A" 364 200 0.550 104 245
CH3SH Methanethiol 1 A' 3136 3000 0.957 105 246
    2 A' 3046 2931 0.962 105 247
    3 A' 2590 2597 1.003 105 248
    4 A' 1508 1475 0.978 105 249
    5 A' 1414 1335 0.944 105 250
    6 A' 1122 1074 0.957 105 251
    7 A' 811 803 0.991 105 252
    8 A' 726 708 0.975 105 253
    9 A" 3134 3000 0.957 105 254
    10 A" 1497 1430 0.955 105 255
    11 A" 1007 976 0.969 105 256
CH3NH2 methyl amine 1 A' 3491 3361 0.963 106 257
    2 A' 3066 2961 0.966 106 258
    3 A' 2971 2820 0.949 106 259
    4 A' 1741 1623 0.932 106 260
    5 A' 1520 1473 0.969 106 261
    6 A' 1482 1430 0.965 106 262
    7 A' 1207 1130 0.937 106 263
    8 A' 1072 1044 0.974 106 264
    9 A' 919 780 0.849 106 265
    10 A" 3574 3427 0.959 106 266
    11 A" 3105 2985 0.961 106 267
    12 A" 1539 1485 0.965 106 268
    13 A" 1385 1335 0.964 106 269
    14 A" 986     106 270
    15 A" 333 268 0.805 106 271
CH3PH2 Methyl phosphine 1 A 3123 3000 0.961 107 272
    2 A 3034 2938 0.968 107 273
    3 A 2321 2297 0.990 107 274
    4 A 1498 1450 0.968 107 275
    5 A 1381 1238 0.896 107 276
    6 A 1129 1086 0.962 107 277
    7 A 1021 977 0.957 107 278
    8 A 752 740 0.984 107 279
    9 A 693 677 0.977 107 280
    10 A 3113 2992 0.961 107 281
    11 A 2327 2312 0.993 107 282
    12 A 1502 1450 0.965 107 283
    13 A 1054 1017 0.965 107 284
    15 A 228 207 0.906 107 285
C2H6 Ethane 1 A1g 3024 2954 0.977 108 286
    2 A1g 1452 1388 0.956 108 287
    3 A1g 1019 995 0.976 108 288
    4 A1u 316 289 0.915 108 289
    5 A2u 3021 2896 0.959 108 290
    6 A2u 1430 1379 0.964 108 291
    7 Eg 3082 2969 0.963 108 292
    8 Eg 1525 1468 0.963 108 293
    9 Eg 1237 1190 0.962 108 294
    10 Eu 3104 2985 0.962 108 295
    11 Eu 1529 1469 0.961 108 296
    12 Eu 825 822 0.996 108 297
CH3SiH3 methyl silane 1 A1 3021 2898 0.959 109 298
    2 A1 2201 2166 0.984 109 299
    3 A1 1345 1260 0.937 109 300
    4 A1 946 940 0.993 109 301
    5 A1 708 700 0.989 109 302
    6 A2 182 187 1.030 109 303
    7 E 3101 2982 0.962 109 304
    8 E 2201 2169 0.986 109 305
    9 E 1492 1403 0.940 109 306
    10 E 957 980 1.024 109 307
    11 E 909 868 0.955 109 308
    12 E 524 540 1.030 109 309
Si2H6 disilane 1 A1g 2194 2152 0.981 110 310
    2 A1g 934 909 0.973 110 311
    3 A1g 441 434 0.984 110 312
    4 A1u 145 131 0.901 110 313
    5 A2u 2185 2154 0.986 110 314
    6 A2u 859 844 0.982 110 315
    7 Eg 2194 2155 0.982 110 316
    8 Eg 935 929 0.994 110 317
    9 Eg 647 625 0.966 110 318
    10 Eu 2202 2179 0.989 110 319
    11 Eu 950 940 0.989 110 320
    12 Eu 389 379 0.974 110 321

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