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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/6-311G*
Scale factor How many Source
Molecules Vibrations
0.963 ± 0.112 111 320 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4268 4161 0.975 1 1
LiH Lithium Hydride 1 Σ 1369 1360 0.993 2 2
Li2 Lithium diatomic 1 Σg 348 346 0.996 3 3
NaH sodium hydride 1 Σ 1117 1133 1.015 4 4
Na2 Sodium diatomic 1 Σg 153 158 1.029 5 5
BeH beryllium monohydride 1 Σ 1990 1987 0.999 6 6
MgH magnesium monohydride 1 Σ 1422 1432 1.007 7 7
BH Boron monohydride 1 Σ 2304 2269 0.985 8 8
AlH aluminum monohydride 1 Σ 1660 1625 0.979 9 9
CH Methylidyne 1 Σ 2803 2733 0.975 10 10
C2 Carbon diatomic 1 Σg 1830 1827 0.999 11 11
SiH Silylidyne 1 Σ 1963 1971 1.004 12 12
Si2 Silicon diatomic 1 Σg 492 507 1.030 13 13
NH Imidogen 1 Σ 3223 3126 0.970 14 14
CN Cyano radical 1 Σ 2100 2042 0.973 15 15
N2 Nitrogen diatomic 1 Σg 2340 2330 0.996 16 16
SiN Silicon nitride 1 Σ 1182 1138 0.963 17 17
PH phosphorus monohydride 1 Σ 2257 2276 1.009 18 18
CP Carbon monophosphide 1 Σ 1267 1226 0.968 19 19
PN Phosphorus mononitride 1 Σ 1329 1323 0.995 20 20
P2 Phosphorus diatomic 1 Σg 766 775 1.012 21 21
OH Hydroxyl radical 1 Σ 3679 3570 0.970 22 22
LiO lithium oxide 1 Σ 907 799 0.881 23 23
BeO beryllium oxide 1 Σ 1434 1435 1.000 24 24
BO boron monoxide 1 Σ 1886 1862 0.987 25 25
CO Carbon monoxide 1 Σ 2165 2143 0.990 26 26
NaO sodium monoxide 1 Σ 559     27 27
MgO magnesium oxide 1 Σ 745 775 1.040 28 28
SiO Silicon monoxide 1 Σ 1227 1230 1.002 29 29
HS Mercapto radical 1 Σ 2560 2599 1.015 30 30
BeS beryllium sulfide 1 Σ 985 986 1.000 31 31
BS boron sulfide 1 Σ 1179 1167 0.990 32 32
CS carbon monosulfide 1 Σ 1281 1272 0.993 33 33
SO Sulfur monoxide 1 Σ 1101 1138 1.033 34 34
MgS magnesium sulfide 1 Σ 520 523 1.007 35 35
AlS Aluminum sulfide 1 Σ 625 610 0.976 36 36
SiS silicon monosulfide 1 Σ 738 744 1.008 37 37
S2 Sulfur diatomic 1 Σg 680 720 1.059 38 38
HF Hydrogen fluoride 1 Σ 4061 3961 0.975 39 39
LiF lithium fluoride 1 Σ 960 896 0.933 40 40
BeF Beryllium monofluoride 1 Σ 1234     41 41
CF Fluoromethylidyne 1 Σ 1313 1286 0.979 42 42
NF nitrogen fluoride 1 Σ 1150 1123 0.977 43 43
F2 Fluorine diatomic 1 Σg 771 894 1.159 44 44
NaF sodium fluoride 1 Σ 575 529 0.920 45 45
MgF Magnesium monofluoride 1 Σ 721     46 46
AlF Aluminum monofluoride 1 Σ 816 793 0.971 47 47
SiF silicon monofluoride 1 Σ 852 848 0.995 48 48
PF phosphorus monofluoride 1 Σ 812 838 1.032 49 49
SF Monosulfur monofluoride 1 Σ 771 829 1.075 50 50
HCl Hydrogen chloride 1 Σ 2859 2886 1.010 51 51
LiCl lithium chloride 1 Σ 653 634 0.971 52 52
BeCl beryllium monochloride 1 Σ 856 847 0.989 53 53
BCl boron monochloride 1 Σ 860 829 0.965 54 54
CCl carbon monochloride 1 Σ 865 866 1.001 55 55
ClO Monochlorine monoxide 1 Σ 757 843 1.112 56 56
ClF Chlorine monofluoride 1 Σ 687 773 1.126 57 57
NaCl Sodium Chloride 1 Σ 364 361 0.993 58 58
MgCl magnesium monochloride 1 Σ 462     59 59
SiCl Clorosilylidyne 1 Σ 519 531 1.023 60 60
PCl phosphorus chloride 1 Σ 513 547 1.066 61 61
SCl sulfur monochloride 1 Σ 524 577 1.101 62 62
Cl2 Chlorine diatomic 1 Σg 503 554 1.103 63 63
BeH2 beryllium dihydride 2 Σu 2219 2159 0.973 64 64
    3 Πu 714 698 0.977 64 65
MgH2 magnesium dihydride 2 Σu 1595 1572 0.986 65 66
    3 Πu 449 440 0.980 65 67
BH2 boron dihydride 2 A1 1002 954 0.952 66 68
AlH2 aluminum dihydride 1 A1 1826 1770 0.969 67 69
    2 A1 758 760 1.003 67 70
    3 B2 1867 1807 0.968 67 71
SiH2 silicon dihydride 1 A1 2007 1996 0.995 68 72
    2 A1 1021 999 0.979 68 73
    3 B2 2005 1993 0.994 68 74
HCN Hydrogen cyanide 1 Σ 3429 3312 0.966 69 75
    2 Σ 2103 2089 0.994 69 76
    3 Π 720 712 0.989 69 77
PH2 Phosphino radical 1 A1 2304 2310 1.003 70 78
    2 A1 1145 1102 0.962 70 79
HCP HCP 1 Σ 3325 3217 0.967 71 80
    2 Σ 1289 1278 0.991 71 81
    3 Π 652 674 1.034 71 82
HPO HPO 1 A' 2063 2095 1.015 72 83
    2 A' 1167 1188 1.018 72 84
    3 A' 1021 986 0.965 72 85
BeOH beryllium monohydroxide 2 A' 1288 1246 0.967 73 86
HBO Boron hydride oxide 1 Σ 2862 2850 0.996 74 87
    2 Σ 1832 1826 0.997 74 88
    3 Π 767 756 0.986 74 89
HCO Formyl radical 1 A' 2624 2434 0.928 75 90
    2 A' 1899 1868 0.984 75 91
    3 A' 1133 1081 0.954 75 92
HNO Nitrosyl hydride 1 A' 2901 2684 0.925 76 93
    2 A' 1614 1565 0.970 76 94
    3 A' 1579 1501 0.951 76 95
HO2 Hydroperoxy radical 1 A' 3628 3436 0.947 77 96
    2 A' 1496 1392 0.930 77 97
    3 A' 1148 1098 0.956 77 98
NaOH sodium hydroxide 1 Σ 3904 3637 0.932 78 99
    2 Σ 605 540 0.893 78 100
    3 Π 211 300 1.425 78 101
H2S Hydrogen sulfide 1 A1 2596 2615 1.007 79 102
    2 A1 1247 1183 0.948 79 103
    3 B2 2618 2626 1.003 79 104
HBS hydrogen boron sulfide 1 Σ 2793 2736 0.980 80 105
    2 Σ 1183 1172 0.991 80 106
HCF Fluoromethylene 1 A' 2772 2643 0.953 81 107
    2 A' 1468 1403 0.956 81 108
    3 A' 1226 1189 0.970 81 109
HOF Hypofluorous acid 1 A' 3737 3578 0.957 82 110
    2 A' 1425 1362 0.956 82 111
    3 A' 859 893 1.040 82 112
HOCl hypochlorous acid 1 A' 3762 3609 0.960 83 113
    2 A' 1310 1239 0.945 83 114
    3 A' 665 724 1.089 83 115
BH3 boron trihydride 2 A2" 1144 1148 1.003 84 116
    3 E' 2657 2602 0.979 84 117
    4 E' 1188 1197 1.007 84 118
AlH3 aluminum trihydride 1 A1' 1923 1900 0.988 85 119
    2 A2" 709 698 0.984 85 120
    3 E' 1935 1883 0.973 85 121
    4 E' 783 783 1.000 85 122
C2H2 Acetylene 1 Σg 3490 3374 0.967 86 123
    2 Σg 1982 1974 0.996 86 124
    3 Σu 3394 3289 0.969 86 125
    4 Πg 342 612 1.788 86 126
    5 Πu 723 730 1.009 86 127
SiH3 Silyl radical 1 A1 2183 2136 0.978 87 128
    2 A1 765 728 0.952 87 129
    3 E 2217 2185 0.986 87 130
    4 E 932 922 0.989 87 131
NH3 Ammonia 1 A1 3474 3337 0.960 88 132
    2 A1 1184 950 0.803 88 133
    3 E 3609 3444 0.954 88 134
    4 E 1763 1627 0.923 88 135
PH3 Phosphine 1 A1 2339 2323 0.993 89 136
    2 A1 1051 992 0.943 89 137
    3 E 2349 2328 0.991 89 138
    4 E 1153 1118 0.970 89 139
H2CO Formaldehyde 1 A1 2912 2782 0.955 90 140
    2 A1 1783 1746 0.979 90 141
    3 A1 1551 1500 0.967 90 142
    4 B1 1176 1167 0.992 90 143
    5 B2 2977 2843 0.955 90 144
    6 B2 1280 1249 0.976 90 145
H2O2 Hydrogen peroxide 1 A 3781 3599 0.952 91 146
    2 A 1508 1402 0.930 91 147
    3 A 899 877 0.975 91 148
    4 A 319 371 1.165 91 149
    5 B 3783 3608 0.954 91 150
    6 B 1337 1266 0.947 91 151
H2CS Thioformaldehyde 1 A1 3071 2971 0.967 92 152
    2 A1 1525 1456 0.954 92 153
    3 A1 1067 1059 0.993 92 154
    4 B1 1005 990 0.985 92 155
    5 B2 3162 3025 0.957 92 156
    6 B2 1033 991 0.960 92 157
H2S2 Disulfane 1 A 2561 2556 0.998 93 158
    2 A 912 882 0.967 93 159
    3 A 487 515 1.056 93 160
    4 A 430 417 0.971 93 161
    5 B 2562 2559 0.999 93 162
    6 B 910 878 0.965 93 163
CH4 Methane 1 A1 3021 2917 0.966 94 164
    2 E 1580 1534 0.971 94 165
    3 T2 3140 3019 0.961 94 166
    4 T2 1372 1306 0.952 94 167
SiH4 Silane 1 A1 2215 2187 0.987 95 168
    2 E 968 975 1.007 95 169
    3 T2 2222 2191 0.986 95 170
    4 T2 920 914 0.994 95 171
CH2NH Methanimine 1 A' 3420 3263 0.954 96 172
    2 A' 3143 3024 0.962 96 173
    3 A' 3032 2914 0.961 96 174
    4 A' 1677 1638 0.977 96 175
    5 A' 1490 1452 0.974 96 176
    6 A' 1415 1344 0.950 96 177
    7 A' 1093 1058 0.968 96 178
    8 A" 1170 1127 0.963 96 179
    9 A" 1066 1061 0.995 96 180
CH3F Methyl fluoride 1 A1 3032 2930 0.966 97 181
    2 A1 1524 1464 0.960 97 182
    3 A1 1085 1049 0.967 97 183
    4 E 3122 3006 0.963 97 184
    5 E 1522 1467 0.964 97 185
    6 E 1214 1182 0.974 97 186
SiH3F monofluorosilane 1 A1 2246 2206 0.982 98 187
    2 A1 1029 990 0.962 98 188
    3 A1 874 872 0.998 98 189
    4 E 2251 2196 0.975 98 190
    5 E 962 956 0.994 98 191
    6 E 747 728 0.974 98 192
CH3Cl Methyl chloride 1 A1 3069 2966 0.967 99 193
    2 A1 1433 1355 0.946 99 194
    3 A1 747 732 0.980 99 195
    4 E 3170 3042 0.960 99 196
    5 E 1502 1455 0.969 99 197
    6 E 1060 1015 0.958 99 198
SiH3Cl chlorosilane 1 A1 2242 2201 0.982 100 199
    2 A1 967 949 0.981 100 200
    3 A1 547 551 1.008 100 201
    4 E 2255 2195 0.973 100 202
    5 E 956 954 0.998 100 203
    6 E 680 664 0.977 100 204
C2H4 Ethylene 1 Ag 3137 3026 0.965 101 205
    2 Ag 1669 1623 0.972 101 206
    3 Ag 1367 1342 0.982 101 207
    4 Au 1035 1023 0.988 101 208
    5 B1u 3120 2989 0.958 101 209
    6 B1u 1479 1444 0.976 101 210
    7 B2g 888 940 1.059 101 211
    8 B2u 3226 3105 0.962 101 212
    9 B2u 832 826 0.993 101 213
    10 B3g 3200 3086 0.964 101 214
    11 B3g 1241 1217 0.981 101 215
    12 B3u 944 949 1.005 101 216
N2H4 Hydrazine 1 A 3576 3398 0.950 102 217
    2 A 3469 3329 0.960 102 218
    3 A 1765 1642 0.931 102 219
    4 A 1389 1275 0.918 102 220
    5 A 1158 1076 0.929 102 221
    6 A 906 780 0.861 102 222
    7 A 439 377 0.858 102 223
    8 B 3582 3350 0.935 102 224
    9 B 3456 3314 0.959 102 225
    10 B 1748 1628 0.931 102 226
    11 B 1342 1275 0.950 102 227
    12 B 1090 966 0.886 102 228
CH3OH Methyl alcohol 1 A' 3823 3681 0.963 103 229
    2 A' 3125 3000 0.960 103 230
    3 A' 2988 2844 0.952 103 231
    4 A' 1535 1477 0.962 103 232
    5 A' 1510 1455 0.963 103 233
    6 A' 1418 1345 0.948 103 234
    7 A' 1095 1060 0.968 103 235
    8 A' 1081 1033 0.956 103 236
    9 A" 3042 2960 0.973 103 237
    10 A" 1520 1477 0.971 103 238
    11 A" 1184 1165 0.984 103 239
    12 A" 360 200 0.555 103 240
CH3SH Methanethiol 1 A' 3137 3000 0.956 104 241
    2 A' 3047 2931 0.962 104 242
    3 A' 2591 2597 1.002 104 243
    4 A' 1508 1475 0.978 104 244
    5 A' 1414 1335 0.944 104 245
    6 A' 1123 1074 0.956 104 246
    7 A' 811 803 0.990 104 247
    8 A' 727 708 0.974 104 248
    9 A" 3135 3000 0.957 104 249
    10 A" 1497 1430 0.955 104 250
    11 A" 1007 976 0.969 104 251
CH3NH2 methyl amine 1 A' 3492 3361 0.962 105 252
    2 A' 3067 2961 0.965 105 253
    3 A' 2972 2820 0.949 105 254
    4 A' 1741 1623 0.932 105 255
    5 A' 1520 1473 0.969 105 256
    6 A' 1482 1430 0.965 105 257
    7 A' 1207 1130 0.936 105 258
    8 A' 1073 1044 0.973 105 259
    9 A' 918 780 0.849 105 260
    10 A" 3576 3427 0.958 105 261
    11 A" 3107 2985 0.961 105 262
    12 A" 1540 1485 0.965 105 263
    13 A" 1386 1335 0.963 105 264
    14 A" 987     105 265
    15 A" 334 268 0.803 105 266
C2H6 Ethane 1 A1g 3025 2954 0.977 106 267
    2 A1g 1453 1388 0.956 106 268
    3 A1g 1020 995 0.975 106 269
    4 A1u 316 289 0.915 106 270
    5 A2u 3022 2896 0.958 106 271
    6 A2u 1430 1379 0.964 106 272
    7 Eg 3083 2969 0.963 106 273
    8 Eg 1525 1468 0.963 106 274
    9 Eg 1237 1190 0.962 106 275
    10 Eu 3106 2985 0.961 106 276
    11 Eu 1529 1469 0.961 106 277
    12 Eu 826 822 0.996 106 278
CH3SiH3 methyl silane 1 A1 3022 2898 0.959 107 279
    2 A1 2201 2166 0.984 107 280
    3 A1 1345 1260 0.937 107 281
    4 A1 947 940 0.993 107 282
    5 A1 708 700 0.989 107 283
    6 A2 182 187 1.029 107 284
    7 E 3102 2982 0.961 107 285
    8 E 2201 2169 0.985 107 286
    9 E 1492 1403 0.940 107 287
    10 E 958 980 1.023 107 288
    11 E 909 868 0.954 107 289
    12 E 525 540 1.029 107 290
Si2H6 disilane 1 A1g 2195 2152 0.981 108 291
    2 A1g 934 909 0.973 108 292
    3 A1g 441 434 0.984 108 293
    4 A1u 142 131 0.919 108 294
    5 A2u 2185 2154 0.986 108 295
    6 A2u 860 844 0.981 108 296
    7 Eg 2194 2155 0.982 108 297
    8 Eg 934 929 0.995 108 298
    9 Eg 647 625 0.966 108 299
    10 Eu 2202 2179 0.989 108 300
    11 Eu 950 940 0.989 108 301
    12 Eu 389 379 0.974 108 302

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.

40 160 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