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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
    1 Σg 1727 1733 1.004 15 16
SiN Silicon nitride 1 Σ 1188 1138 0.958 16 17
PH phosphorus monohydride 1 Σ 2256 2276 1.009 17 18
CP Carbon monophosphide 1 Σ 1272 1226 0.964 18 19
PN Phosphorus mononitride 1 Σ 1324 1323 1.000 19 20
P2 Phosphorus diatomic 1 Σg 764 775 1.015 20 21
OH Hydroxyl radical 1 Σ 3678 3570 0.971 21 22
LiO lithium oxide 1 Σ 905 799 0.883 22 23
BeO beryllium oxide 1 Σ 1491 1435 0.962 23 24
BO boron monoxide 1 Σ 1857 1862 1.003 24 25
CO Carbon monoxide 1 Σ 2151 2143 0.996 25 26
NaO sodium monoxide 1 Σ 558     26 27
MgO magnesium oxide 1 Σ 714 775 1.086 27 28
SiO Silicon monoxide 1 Σ 1211 1230 1.015 28 29
HS Mercapto radical 1 Σ 2559 2599 1.016 29 30
BeS beryllium sulfide 1 Σ 970 986 1.016 30 31
BS boron sulfide 1 Σ 1161 1167 1.005 31 32
CS carbon monosulfide 1 Σ 1263 1272 1.008 32 33
SO Sulfur monoxide 1 Σ 1095 1138 1.039 33 34
    1 Σ 1028 1054 1.026 33 35
MgS magnesium sulfide 1 Σ 515 523 1.015 34 36
AlS Aluminum sulfide 1 Σ 615 610 0.992 35 37
SiS silicon monosulfide 1 Σ 726 744 1.025 36 38
S2 Sulfur diatomic 1 Σg 677 720 1.063 37 39
HF Hydrogen fluoride 1 Σ 4060 3961 0.976 38 40
LiF lithium fluoride 1 Σ 959 896 0.934 39 41
BeF Beryllium monofluoride 1 Σ 1232     40 42
CF Fluoromethylidyne 1 Σ 1302 1286 0.988 41 43
NF nitrogen fluoride 1 Σ 1137 1123 0.988 42 44
F2 Fluorine diatomic 1 Σg 777 894 1.151 43 45
NaF sodium fluoride 1 Σ 574 529 0.921 44 46
MgF Magnesium monofluoride 1 Σ 720     45 47
AlF Aluminum monofluoride 1 Σ 814 793 0.974 46 48
SiF silicon monofluoride 1 Σ 849 848 0.998 47 49
PF phosphorus monofluoride 1 Σ 809 838 1.036 48 50
SF Monosulfur monofluoride 1 Σ 766 829 1.082 49 51
HCl Hydrogen chloride 1 Σ 2858 2886 1.010 50 52
LiCl lithium chloride 1 Σ 653 634 0.971 51 53
BeCl beryllium monochloride 1 Σ 856 847 0.990 52 54
BCl boron monochloride 1 Σ 856 829 0.969 53 55
CCl carbon monochloride 1 Σ 857 866 1.011 54 56
ClO Monochlorine monoxide 1 Σ 744 843 1.133 55 57
ClF Chlorine monofluoride 1 Σ 687 773 1.127 56 58
NaCl Sodium Chloride 1 Σ 363 361 0.994 57 59
MgCl magnesium monochloride 1 Σ 462     58 60
SiCl Clorosilylidyne 1 Σ 517 531 1.027 59 61
PCl phosphorus chloride 1 Σ 511 547 1.070 60 62
SCl sulfur monochloride 1 Σ 521 577 1.108 61 63
Cl2 Chlorine diatomic 1 Σg 502 554 1.104 62 64
BeH2 beryllium dihydride 2 Σu 2219 2159 0.973 63 65
    3 Πu 714 698 0.978 63 66
MgH2 magnesium dihydride 2 Σu 1595 1572 0.986 64 67
    3 Πu 448 440 0.981 64 68
BH2 boron dihydride 2 A1 1002 954 0.952 65 69
AlH2 aluminum dihydride 1 A1 1826 1770 0.969 66 70
    2 A1 757 760 1.004 66 71
    3 B2 1866 1807 0.968 66 72
SiH2 silicon dihydride 1 A1 2006 1996 0.995 67 73
    2 A1 1020 999 0.979 67 74
    3 B2 2004 1993 0.994 67 75
HCN Hydrogen cyanide 1 Σ 3426 3312 0.967 68 76
    2 Σ 2097 2089 0.996 68 77
    3 Π 720 712 0.989 68 78
PH2 Phosphino radical 1 A1 2303 2310 1.003 69 79
    2 A1 1145 1102 0.962 69 80
HCP Phosphaethyne 1 Σ 3325 3217 0.968 70 81
    2 Σ 1286 1278 0.994 70 82
    3 Π 650 674 1.037 70 83
HPO Hydrogen phosphorus oxide 1 A' 2058 2095 1.018 71 84
    2 A' 1161 1188 1.023 71 85
    3 A' 1019 986 0.967 71 86
H2O Water 1 A1 3807 3657 0.961 72 87
    2 A1 1746 1595 0.914 72 88
    3 B2 3930 3756 0.956 72 89
BeOH beryllium monohydroxide 2 A' 1285 1246 0.969 73 90
HBO Boron hydride oxide 1 Σ 2860 2850 0.996 74 91
    2 Σ 1820 1826 1.003 74 92
    3 Π 765 756 0.989 74 93
HCO Formyl radical 1 A' 2624 2434 0.928 75 94
    2 A' 1880 1868 0.994 75 95
    3 A' 1133 1081 0.954 75 96
HNO Nitrosyl hydride 1 A' 2896 2684 0.927 76 97
    2 A' 1611 1565 0.972 76 98
    3 A' 1574 1501 0.954 76 99
HO2 Hydroperoxy radical 1 A' 3627 3436 0.947 77 100
    2 A' 1492 1392 0.933 77 101
    3 A' 1131 1098 0.971 77 102
NaOH sodium hydroxide 1 Σ 3901 3637 0.932 78 103
    2 Σ 604 540 0.894 78 104
    3 Π 235 300 1.275 78 105
H2S Hydrogen sulfide 1 A1 2596 2615 1.007 79 106
    2 A1 1247 1183 0.949 79 107
    3 B2 2617 2626 1.003 79 108
HBS hydrogen boron sulfide 1 Σ 2791 2736 0.980 80 109
    2 Σ 1172 1172 1.000 80 110
HCF Fluoromethylene 1 A' 2769 2643 0.955 81 111
    2 A' 1466 1403 0.957 81 112
    3 A' 1217 1189 0.977 81 113
HOF Hypofluorous acid 1 A' 3739 3578 0.957 82 114
    2 A' 1423 1362 0.957 82 115
    3 A' 860 893 1.038 82 116
HOCl hypochlorous acid 1 A' 3759 3609 0.960 83 117
    2 A' 1309 1239 0.946 83 118
    3 A' 664 724 1.090 83 119
BH3 boron trihydride 2 A2" 1143 1148 1.004 84 120
    3 E' 2657 2602 0.979 84 121
    4 E' 1188 1197 1.007 84 122
AlH3 aluminum trihydride 1 A1' 1922 1900 0.989 85 123
    2 A2" 708 698 0.985 85 124
    3 E' 1935 1883 0.973 85 125
    4 E' 783 783 1.001 85 126
C2H2 Acetylene 1 Σg 3488 3374 0.967 86 127
    2 Σg 1978 1974 0.998 86 128
    3 Σu 3394 3289 0.969 86 129
    4 Πg 338 612 1.808 86 130
    5 Πu 722 730 1.010 86 131
SiH3 Silyl radical 1 A1 2183 2136 0.978 87 132
    2 A1 764 728 0.953 87 133
    3 E 2217 2185 0.986 87 134
    4 E 932 922 0.990 87 135
NH3 Ammonia 1 A1 3472 3337 0.961 88 136
    2 A1 1184 950 0.802 88 137
    3 E 3607 3444 0.955 88 138
    4 E 1762 1627 0.923 88 139
PH3 Phosphine 1 A1 2338 2323 0.993 89 140
    2 A1 1051 992 0.944 89 141
    3 E 2348 2328 0.991 89 142
    4 E 1153 1118 0.970 89 143
H2CO Formaldehyde 1 A1 2908 2782 0.957 90 144
    2 A1 1780 1746 0.981 90 145
    3 A1 1550 1500 0.968 90 146
    4 B1 1175 1167 0.993 90 147
    5 B2 2972 2843 0.957 90 148
    6 B2 1278 1249 0.977 90 149
H2O2 Hydrogen peroxide 1 A 3779 3599 0.952 91 150
    2 A 1507 1402 0.930 91 151
    3 A 898 877 0.977 91 152
    4 A 317 371 1.169 91 153
    5 B 3782 3608 0.954 91 154
    6 B 1336 1266 0.948 91 155
H2CS Thioformaldehyde 1 A1 3068 2971 0.968 92 156
    2 A1 1525 1456 0.955 92 157
    3 A1 1065 1059 0.994 92 158
    4 B1 1005 990 0.986 92 159
    5 B2 3159 3025 0.958 92 160
    6 B2 1032 991 0.960 92 161
H2S2 Disulfane 1 A 2560 2556 0.998 93 162
    2 A 912 882 0.967 93 163
    3 A 487 515 1.057 93 164
    4 A 429 417 0.972 93 165
    5 B 2561 2559 0.999 93 166
    6 B 909 878 0.966 93 167
CH4 Methane 1 A1 3019 2917 0.966 94 168
    2 E 1580 1534 0.971 94 169
    3 T2 3139 3019 0.962 94 170
    4 T2 1372 1306 0.952 94 171
SiH4 Silane 1 A1 2215 2187 0.987 95 172
    2 E 968 975 1.008 95 173
    3 T2 2221 2191 0.986 95 174
    4 T2 919 914 0.994 95 175
CH2NH Methanimine 1 A' 3419 3263 0.954 96 176
    2 A' 3141 3024 0.963 96 177
    3 A' 3029 2914 0.962 96 178
    4 A' 1675 1638 0.978 96 179
    5 A' 1489 1452 0.975 96 180
    6 A' 1414 1344 0.951 96 181
    7 A' 1092 1058 0.969 96 182
    8 A" 1170 1127 0.963 96 183
    9 A" 1065 1061 0.996 96 184
CH3F Methyl fluoride 1 A1 3030 2930 0.967 97 185
    2 A1 1523 1464 0.961 97 186
    3 A1 1083 1049 0.968 97 187
    4 E 3120 3006 0.963 97 188
    5 E 1521 1467 0.964 97 189
    6 E 1213 1182 0.975 97 190
SiH3F monofluorosilane 1 A1 2245 2206 0.983 98 191
    2 A1 1028 990 0.963 98 192
    3 A1 872 872 1.000 98 193
    4 E 2250 2196 0.976 98 194
    6 E 961 956 0.994 98 195
    8 E 747 728 0.975 98 196
CH3Cl Methyl chloride 1 A1 3067 2966 0.967 99 197
    2 A1 1432 1355 0.946 99 198
    3 A1 746 732 0.981 99 199
    4 E 3168 3042 0.960 99 200
    5 E 1501 1455 0.969 99 201
    6 E 1059 1015 0.958 99 202
SiH3Cl chlorosilane 1 A1 2241 2201 0.982 100 203
    2 A1 967 949 0.982 100 204
    3 A1 546 551 1.008 100 205
    4 E 2254 2195 0.974 100 206
    5 E 955 954 0.999 100 207
    6 E 679 664 0.978 100 208
C2H4 Ethylene 1 Ag 3136 3026 0.965 101 209
    2 Ag 1668 1623 0.973 101 210
    3 Ag 1366 1342 0.983 101 211
    4 Au 1035 1023 0.988 101 212
    5 B1u 3119 2989 0.958 101 213
    6 B1u 1478 1444 0.976 101 214
    7 B2g 887 940 1.060 101 215
    8 B2u 3225 3105 0.963 101 216
    9 B2u 832 826 0.993 101 217
    10 B3g 3199 3086 0.965 101 218
    11 B3g 1241 1217 0.981 101 219
    12 B3u 944 949 1.006 101 220
N2H4 Hydrazine 1 A 3575 3398 0.951 102 221
    2 A 3468 3329 0.960 102 222
    3 A 1764 1642 0.931 102 223
    4 A 1388 1275 0.918 102 224
    5 A 1158 1076 0.929 102 225
    6 A 905 780 0.862 102 226
    7 A 438 377 0.859 102 227
    8 B 3581 3350 0.936 102 228
    9 B 3454 3314 0.959 102 229
    10 B 1747 1628 0.932 102 230
    11 B 1342 1275 0.950 102 231
    12 B 1090 966 0.886 102 232
CH3OH Methyl alcohol 1 A' 3821 3681 0.963 103 233
    2 A' 3124 3000 0.960 103 234
    3 A' 2986 2844 0.952 103 235
    4 A' 1534 1477 0.963 103 236
    5 A' 1510 1455 0.964 103 237
    6 A' 1418 1345 0.949 103 238
    7 A' 1094 1060 0.969 103 239
    8 A' 1080 1033 0.957 103 240
    9 A" 3040 2960 0.974 103 241
    10 A" 1520 1477 0.972 103 242
    11 A" 1183 1165 0.985 103 243
    12 A" 361 200 0.555 103 244
CH3SH Methanethiol 1 A' 3136 3000 0.957 104 245
    2 A' 3046 2931 0.962 104 246
    3 A' 2590 2597 1.003 104 247
    4 A' 1508 1475 0.978 104 248
    5 A' 1414 1335 0.944 104 249
    6 A' 1122 1074 0.957 104 250
    7 A' 811 803 0.991 104 251
    8 A' 726 708 0.975 104 252
    9 A" 3134 3000 0.957 104 253
    10 A" 1497 1430 0.955 104 254
    11 A" 1007 976 0.969 104 255
CH3NH2 methyl amine 1 A' 3491 3361 0.963 105 256
    2 A' 3066 2961 0.966 105 257
    3 A' 2971 2820 0.949 105 258
    4 A' 1741 1623 0.932 105 259
    5 A' 1520 1473 0.969 105 260
    6 A' 1482 1430 0.965 105 261
    7 A' 1207 1130 0.937 105 262
    8 A' 1072 1044 0.974 105 263
    9 A' 919 780 0.849 105 264
    10 A" 3574 3427 0.959 105 265
    11 A" 3105 2985 0.961 105 266
    12 A" 1539 1485 0.965 105 267
    13 A" 1385 1335 0.964 105 268
    14 A" 986     105 269
    15 A" 333 268 0.805 105 270
C2H6 Ethane 1 A1g 3024 2954 0.977 106 271
    2 A1g 1452 1388 0.956 106 272
    3 A1g 1019 995 0.976 106 273
    4 A1u 316 289 0.916 106 274
    5 A2u 3021 2896 0.959 106 275
    6 A2u 1430 1379 0.964 106 276
    7 Eg 3082 2969 0.963 106 277
    8 Eg 1525 1468 0.963 106 278
    9 Eg 1237 1190 0.962 106 279
    10 Eu 3104 2985 0.962 106 280
    11 Eu 1529 1469 0.961 106 281
    12 Eu 825 822 0.996 106 282
CH3SiH3 methyl silane 1 A1 3021 2898 0.959 107 283
    2 A1 2201 2166 0.984 107 284
    3 A1 1345 1260 0.937 107 285
    4 A1 946 940 0.993 107 286
    5 A1 708 700 0.989 107 287
    6 A2 182 187 1.030 107 288
    7 E 3101 2982 0.962 107 289
    8 E 2201 2169 0.986 107 290
    9 E 1492 1403 0.940 107 291
    10 E 957 980 1.024 107 292
    11 E 909 868 0.955 107 293
    12 E 524 540 1.030 107 294
Si2H6 disilane 1 A1g 2194 2152 0.981 108 295
    2 A1g 934 909 0.973 108 296
    3 A1g 441 434 0.984 108 297
    4 A1u 145 131 0.901 108 298
    5 A2u 2185 2154 0.986 108 299
    6 A2u 859 844 0.982 108 300
    7 Eg 2194 2155 0.982 108 301
    8 Eg 935 929 0.994 108 302
    9 Eg 647 625 0.966 108 303
    10 Eu 2202 2179 0.989 108 304
    11 Eu 950 940 0.989 108 305
    12 Eu 389 379 0.974 108 306

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