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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 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 1116 1133 1.015 4 4
Na2 Sodium diatomic 1 Σg 153 158 1.029 5 5
BeH beryllium monohydride 1 Σ 1990 1987 0.998 6 6
MgH magnesium monohydride 1 Σ 1420 1432 1.008 7 7
BH Boron monohydride 1 Σ 2303 2269 0.985 8 8
AlH aluminum monohydride 1 Σ 1659 1625 0.980 9 9
CH Methylidyne 1 Σ 2802 2733 0.975 10 10
C2 Carbon diatomic 1 Σg 1814 1827 1.007 11 11
Si2 Silicon diatomic 1 Σg 490 507 1.034 12 12
NH Imidogen 1 Σ 3221 3126 0.970 13 13
CN Cyano radical 1 Σ 2101 2042 0.972 14 14
N2 Nitrogen diatomic 1 Σg 2333 2330 0.999 15 15
SiN Silicon nitride 1 Σ 1188 1138 0.958 16 16
PH phosphorus monohydride 1 Σ 2256 2276 1.009 17 17
CP Carbon monophosphide 1 Σ 1272 1226 0.964 18 18
PN Phosphorus mononitride 1 Σ 1324 1323 1.000 19 19
P2 Phosphorus diatomic 1 Σg 764 775 1.015 20 20
OH Hydroxyl radical 1 Σ 3678 3570 0.971 21 21
LiO lithium oxide 1 Σ 905 799 0.883 22 22
BeO beryllium oxide 1 Σ 1491 1435 0.962 23 23
BO boron monoxide 1 Σ 1857 1862 1.003 24 24
CO Carbon monoxide 1 Σ 2151 2143 0.996 25 25
NaO sodium monoxide 1 Σ 558     26 26
MgO magnesium oxide 1 Σ 714 775 1.086 27 27
SiO Silicon monoxide 1 Σ 1211 1230 1.015 28 28
HS Mercapto radical 1 Σ 2559 2599 1.016 29 29
BeS beryllium sulfide 1 Σ 970 986 1.016 30 30
BS boron sulfide 1 Σ 1161 1167 1.005 31 31
CS carbon monosulfide 1 Σ 1263 1272 1.008 32 32
SO Sulfur monoxide 1 Σ 1095 1138 1.039 33 33
MgS magnesium sulfide 1 Σ 515 523 1.015 34 34
AlS Aluminum sulfide 1 Σ 615 610 0.992 35 35
SiS silicon monosulfide 1 Σ 726 744 1.025 36 36
S2 Sulfur diatomic 1 Σg 677 720 1.063 37 37
HF Hydrogen fluoride 1 Σ 4060 3961 0.976 38 38
LiF lithium fluoride 1 Σ 959 896 0.934 39 39
BeF Beryllium monofluoride 1 Σ 1232     40 40
CF Fluoromethylidyne 1 Σ 1302 1286 0.988 41 41
NF nitrogen fluoride 1 Σ 1137 1123 0.988 42 42
F2 Fluorine diatomic 1 Σg 777 894 1.151 43 43
NaF sodium fluoride 1 Σ 574 529 0.921 44 44
MgF Magnesium monofluoride 1 Σ 720     45 45
AlF Aluminum monofluoride 1 Σ 814 793 0.974 46 46
SiF silicon monofluoride 1 Σ 849 848 0.998 47 47
PF phosphorus monofluoride 1 Σ 809 838 1.036 48 48
SF Monosulfur monofluoride 1 Σ 766 829 1.082 49 49
HCl Hydrogen chloride 1 Σ 2858 2886 1.010 50 50
LiCl lithium chloride 1 Σ 653 634 0.971 51 51
BeCl beryllium monochloride 1 Σ 856 847 0.990 52 52
BCl boron monochloride 1 Σ 856 829 0.969 53 53
CCl carbon monochloride 1 Σ 857 866 1.011 54 54
ClO Monochlorine monoxide 1 Σ 744 843 1.133 55 55
ClF Chlorine monofluoride 1 Σ 687 773 1.127 56 56
NaCl Sodium Chloride 1 Σ 363 361 0.994 57 57
MgCl magnesium monochloride 1 Σ 462     58 58
SiCl Clorosilylidyne 1 Σ 517 531 1.027 59 59
PCl phosphorus chloride 1 Σ 511 547 1.070 60 60
SCl sulfur monochloride 1 Σ 521 577 1.108 61 61
Cl2 Chlorine diatomic 1 Σg 502 554 1.104 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
HCN Hydrogen cyanide 1 Σ 3426 3312 0.967 68 74
    2 Σ 2097 2089 0.996 68 75
    3 Π 720 712 0.989 68 76
PH2 Phosphino radical 1 A1 2303 2310 1.003 69 77
    2 A1 1145 1102 0.962 69 78
HCP HCP 1 Σ 3325 3217 0.968 70 79
    2 Σ 1286 1278 0.994 70 80
    3 Π 650 674 1.037 70 81
HPO HPO 1 A' 2058 2095 1.018 71 82
    2 A' 1161 1188 1.023 71 83
    3 A' 1019 986 0.967 71 84
H2O Water 1 A1 3807 3657 0.961 72 85
    2 A1 1746 1595 0.914 72 86
    3 B2 3930 3756 0.956 72 87
BeOH beryllium monohydroxide 2 A' 1285 1246 0.969 73 88
HBO Boron hydride oxide 1 Σ 2860 2850 0.996 74 89
    2 Σ 1820 1826 1.003 74 90
    3 Π 765 756 0.989 74 91
HCO Formyl radical 1 A' 2624 2434 0.928 75 92
    2 A' 1880 1868 0.994 75 93
    3 A' 1133 1081 0.954 75 94
HNO Nitrosyl hydride 1 A' 2896 2684 0.927 76 95
    2 A' 1611 1565 0.972 76 96
    3 A' 1574 1501 0.954 76 97
HO2 Hydroperoxy radical 1 A' 3627 3436 0.947 77 98
    2 A' 1492 1392 0.933 77 99
    3 A' 1131 1098 0.971 77 100
NaOH sodium hydroxide 1 Σ 3901 3637 0.932 78 101
    2 Σ 604 540 0.894 78 102
    3 Π 235 300 1.275 78 103
H2S Hydrogen sulfide 1 A1 2596 2615 1.007 79 104
    2 A1 1247 1183 0.949 79 105
    3 B2 2617 2626 1.003 79 106
HBS hydrogen boron sulfide 1 Σ 2791 2736 0.980 80 107
    2 Σ 1172 1172 1.000 80 108
HCF Fluoromethylene 1 A' 2769 2643 0.955 81 109
    2 A' 1466 1403 0.957 81 110
    3 A' 1217 1189 0.977 81 111
HOF Hypofluorous acid 1 A' 3739 3578 0.957 82 112
    2 A' 1423 1362 0.957 82 113
    3 A' 860 893 1.038 82 114
HOCl hypochlorous acid 1 A' 3759 3609 0.960 83 115
    2 A' 1309 1239 0.946 83 116
    3 A' 664 724 1.090 83 117
BH3 boron trihydride 2 A2" 1143 1148 1.004 84 118
    3 E' 2657 2602 0.979 84 119
    4 E' 1188 1197 1.007 84 120
AlH3 aluminum trihydride 1 A1' 1922 1900 0.989 85 121
    2 A2" 708 698 0.985 85 122
    3 E' 1935 1883 0.973 85 123
    4 E' 783 783 1.001 85 124
C2H2 Acetylene 1 Σg 3488 3374 0.967 86 125
    2 Σg 1978 1974 0.998 86 126
    3 Σu 3394 3289 0.969 86 127
    4 Πg 338 612 1.808 86 128
    5 Πu 722 730 1.010 86 129
SiH3 Silyl radical 1 A1 2183 2136 0.979 87 130
    2 A1 764 728 0.953 87 131
    3 E 2216 2185 0.986 87 132
    4 E 932 922 0.990 87 133
NH3 Ammonia 1 A1 3472 3337 0.961 88 134
    2 A1 1184 950 0.802 88 135
    3 E 3607 3444 0.955 88 136
    4 E 1762 1627 0.923 88 137
PH3 Phosphine 1 A1 2338 2323 0.993 89 138
    2 A1 1051 992 0.944 89 139
    3 E 2348 2328 0.991 89 140
    4 E 1153 1118 0.970 89 141
H2CO Formaldehyde 1 A1 2908 2782 0.957 90 142
    2 A1 1780 1746 0.981 90 143
    3 A1 1550 1500 0.968 90 144
    4 B1 1175 1167 0.993 90 145
    5 B2 2972 2843 0.957 90 146
    6 B2 1278 1249 0.977 90 147
H2O2 Hydrogen peroxide 1 A 3779 3599 0.952 91 148
    2 A 1507 1402 0.930 91 149
    3 A 898 877 0.977 91 150
    4 A 317 371 1.169 91 151
    5 B 3782 3608 0.954 91 152
    6 B 1336 1266 0.948 91 153
H2CS Thioformaldehyde 1 A1 3068 2971 0.968 92 154
    2 A1 1525 1456 0.955 92 155
    3 A1 1065 1059 0.994 92 156
    4 B1 1005 990 0.986 92 157
    5 B2 3159 3025 0.958 92 158
    6 B2 1032 991 0.960 92 159
H2S2 Disulfane 1 A 2560 2556 0.998 93 160
    2 A 912 882 0.967 93 161
    3 A 487 515 1.057 93 162
    4 A 429 417 0.972 93 163
    5 B 2561 2559 0.999 93 164
    6 B 909 878 0.966 93 165
CH4 Methane 1 A1 3019 2917 0.966 94 166
    2 E 1580 1534 0.971 94 167
    3 T2 3139 3019 0.962 94 168
    4 T2 1372 1306 0.952 94 169
SiH4 Silane 1 A1 2215 2187 0.987 95 170
    2 E 968 975 1.008 95 171
    3 T2 2221 2191 0.986 95 172
    4 T2 919 914 0.994 95 173
CH2NH Methanimine 1 A' 3419 3263 0.954 96 174
    2 A' 3141 3024 0.963 96 175
    3 A' 3029 2914 0.962 96 176
    4 A' 1675 1638 0.978 96 177
    5 A' 1489 1452 0.975 96 178
    6 A' 1414 1344 0.951 96 179
    7 A' 1092 1058 0.969 96 180
    8 A" 1170 1127 0.963 96 181
    9 A" 1065 1061 0.996 96 182
CH3F Methyl fluoride 1 A1 3030 2930 0.967 97 183
    2 A1 1523 1464 0.961 97 184
    3 A1 1083 1049 0.968 97 185
    4 E 3120 3006 0.963 97 186
    5 E 1521 1467 0.964 97 187
    6 E 1213 1182 0.975 97 188
SiH3F monofluorosilane 1 A1 2245 2206 0.983 98 189
    2 A1 1028 990 0.963 98 190
    3 A1 872 872 1.000 98 191
    4 E 2250 2196 0.976 98 192
    5 E 961 956 0.994 98 193
    6 E 747 728 0.975 98 194
CH3Cl Methyl chloride 1 A1 3067 2966 0.967 99 195
    2 A1 1432 1355 0.946 99 196
    3 A1 746 732 0.981 99 197
    4 E 3168 3042 0.960 99 198
    5 E 1501 1455 0.969 99 199
    6 E 1059 1015 0.958 99 200
SiH3Cl chlorosilane 1 A1 2241 2201 0.982 100 201
    2 A1 967 949 0.982 100 202
    3 A1 546 551 1.008 100 203
    4 E 2254 2195 0.974 100 204
    5 E 955 954 0.999 100 205
    6 E 679 664 0.978 100 206
C2H4 Ethylene 1 Ag 3136 3026 0.965 101 207
    2 Ag 1668 1623 0.973 101 208
    3 Ag 1366 1342 0.983 101 209
    4 Au 1035 1023 0.988 101 210
    5 B1u 3119 2989 0.958 101 211
    6 B1u 1478 1444 0.976 101 212
    7 B2g 887 940 1.060 101 213
    8 B2u 3225 3105 0.963 101 214
    9 B2u 832 826 0.993 101 215
    10 B3g 3199 3086 0.965 101 216
    11 B3g 1241 1217 0.981 101 217
    12 B3u 944 949 1.006 101 218
N2H4 Hydrazine 1 A 3575 3398 0.951 102 219
    2 A 3468 3329 0.960 102 220
    3 A 1764 1642 0.931 102 221
    4 A 1388 1275 0.918 102 222
    5 A 1158 1076 0.929 102 223
    6 A 905 780 0.862 102 224
    7 A 438 377 0.859 102 225
    8 B 3581 3350 0.936 102 226
    9 B 3454 3314 0.959 102 227
    10 B 1747 1628 0.932 102 228
    11 B 1342 1275 0.950 102 229
    12 B 1090 966 0.886 102 230
CH3OH Methyl alcohol 1 A' 3821 3681 0.963 103 231
    2 A' 3124 3000 0.960 103 232
    3 A' 2986 2844 0.952 103 233
    4 A' 1534 1477 0.963 103 234
    5 A' 1510 1455 0.964 103 235
    6 A' 1418 1345 0.949 103 236
    7 A' 1094 1060 0.969 103 237
    8 A' 1080 1033 0.957 103 238
    9 A" 3040 2960 0.974 103 239
    10 A" 1520 1477 0.972 103 240
    11 A" 1183 1165 0.985 103 241
    12 A" 361 200 0.555 103 242
CH3SH Methanethiol 1 A' 3136 3000 0.957 104 243
    2 A' 3046 2931 0.962 104 244
    3 A' 2590 2597 1.003 104 245
    4 A' 1508 1475 0.978 104 246
    5 A' 1414 1335 0.944 104 247
    6 A' 1122 1074 0.957 104 248
    7 A' 811 803 0.991 104 249
    8 A' 726 708 0.975 104 250
    9 A" 3134 3000 0.957 104 251
    10 A" 1497 1430 0.955 104 252
    11 A" 1007 976 0.969 104 253
CH3NH2 methyl amine 1 A' 3491 3361 0.963 105 254
    2 A' 3066 2961 0.966 105 255
    3 A' 2971 2820 0.949 105 256
    4 A' 1741 1623 0.932 105 257
    5 A' 1520 1473 0.969 105 258
    6 A' 1482 1430 0.965 105 259
    7 A' 1207 1130 0.937 105 260
    8 A' 1072 1044 0.974 105 261
    9 A' 919 780 0.849 105 262
    10 A" 3574 3427 0.959 105 263
    11 A" 3105 2985 0.961 105 264
    12 A" 1539 1485 0.965 105 265
    13 A" 1385 1335 0.964 105 266
    14 A" 986     105 267
    15 A" 333 268 0.805 105 268
C2H6 Ethane 1 A1g 3024 2954 0.977 106 269
    2 A1g 1452 1388 0.956 106 270
    3 A1g 1019 995 0.976 106 271
    4 A1u 316 289 0.916 106 272
    5 A2u 3021 2896 0.959 106 273
    6 A2u 1430 1379 0.964 106 274
    7 Eg 3082 2969 0.963 106 275
    8 Eg 1525 1468 0.963 106 276
    9 Eg 1237 1190 0.962 106 277
    10 Eu 3104 2985 0.962 106 278
    11 Eu 1529 1469 0.961 106 279
    12 Eu 825 822 0.996 106 280
CH3SiH3 methyl silane 1 A1 3021 2898 0.959 107 281
    2 A1 2201 2166 0.984 107 282
    3 A1 1345 1260 0.937 107 283
    4 A1 946 940 0.993 107 284
    5 A1 708 700 0.989 107 285
    6 A2 182 187 1.030 107 286
    7 E 3101 2982 0.962 107 287
    8 E 2201 2169 0.986 107 288
    9 E 1492 1403 0.940 107 289
    10 E 957 980 1.024 107 290
    11 E 909 868 0.955 107 291
    12 E 524 540 1.030 107 292
Si2H6 disilane 1 A1g 2194 2152 0.981 108 293
    2 A1g 934 909 0.973 108 294
    3 A1g 441 434 0.984 108 295
    4 A1u 145 131 0.901 108 296
    5 A2u 2185 2154 0.986 108 297
    6 A2u 859 844 0.982 108 298
    7 Eg 2194 2155 0.982 108 299
    8 Eg 935 929 0.994 108 300
    9 Eg 647 625 0.966 108 301
    10 Eu 2202 2179 0.989 108 302
    11 Eu 950 940 0.989 108 303
    12 Eu 389 379 0.974 108 304

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