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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 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 1117 1172 1.050 4 4
Na2 Sodium diatomic 1 Σg 153 159 1.038 5 5
BeH beryllium monohydride 1 Σ 1990 2061 1.036 6 6
MgH magnesium monohydride 1 Σ 1422 1493 1.050 7 7
BH Boron monohydride 1 Σ 2304 2367 1.027 8 8
AlH aluminum monohydride 1 Σ 1660 1682 1.014 9 9
CH Methylidyne 1 Σ 2803 2861 1.021 10 10
C2 Carbon diatomic 1 Σg 1830 1855 1.014 11 11
SiH Silylidyne 1 Σ 1963 2043 1.040 12 12
Si2 Silicon diatomic 1 Σg 492 511 1.039 13 13
NH Imidogen 1 Σ 3223 3283 1.019 14 14
CN Cyano radical 1 Σ 2100 2069 0.985 15 15
N2 Nitrogen diatomic 1 Σg 2340 2359 1.008 16 16
SiN Silicon nitride 1 Σ 1182 1151 0.974 17 17
PH phosphorus monohydride 1 Σ 2260 2364 1.046 18 18
CP Carbon monophosphide 1 Σ 1267 1240 0.979 19 19
PN Phosphorus mononitride 1 Σ 1329 1337 1.006 20 20
P2 Phosphorus diatomic 1 Σg 766 781 1.019 21 21
OH Hydroxyl radical 1 Σ 3679 3738 1.016 22 22
LiO lithium oxide 1 Σ 907 815 0.898 23 23
BeO beryllium oxide 1 Σ 1434 1457 1.016 24 24
BO boron monoxide 1 Σ 1886 1885 1.000 25 25
CO Carbon monoxide 1 Σ 2165 2170 1.002 26 26
NaO sodium monoxide 1 Σ 559 492 0.881 27 27
MgO magnesium oxide 1 Σ 745 785 1.054 28 28
SiO Silicon monoxide 1 Σ 1227 1242 1.012 29 29
HS Mercapto radical 1 Σ 2560 2696 1.053 30 30
BeS beryllium sulfide 1 Σ 985 998 1.013 31 31
BS boron sulfide 1 Σ 1179 1180 1.001 32 32
CS carbon monosulfide 1 Σ 1281 1285 1.003 33 33
SO Sulfur monoxide 1 Σ 1101 1151 1.045 34 34
MgS magnesium sulfide 1 Σ 520 529 1.017 35 35
AlS Aluminum sulfide 1 Σ 625 617 0.987 36 36
SiS silicon monosulfide 1 Σ 738 750 1.015 37 37
S2 Sulfur diatomic 1 Σg 680 726 1.068 38 38
HF Hydrogen fluoride 1 Σ 4061 4138 1.019 39 39
LiF lithium fluoride 1 Σ 960 911 0.948 40 40
BeF Beryllium monofluoride 1 Σ 1234 1247 1.011 41 41
CF Fluoromethylidyne 1 Σ 1313 1308 0.996 42 42
NF nitrogen fluoride 1 Σ 1150 1141 0.992 43 43
F2 Fluorine diatomic 1 Σg 771 917 1.189 44 44
NaF sodium fluoride 1 Σ 575 536 0.932 45 45
MgF Magnesium monofluoride 1 Σ 721 712 0.987 46 46
AlF Aluminum monofluoride 1 Σ 816 802 0.983 47 47
SiF silicon monofluoride 1 Σ 852 857 1.006 48 48
PF phosphorus monofluoride 1 Σ 812 847 1.043 49 49
SF Monosulfur monofluoride 1 Σ 771 838 1.087 50 50
HCl Hydrogen chloride 1 Σ 2859 2991 1.046 51 51
LiCl lithium chloride 1 Σ 653 643 0.985 52 52
BeCl beryllium monochloride 1 Σ 856 847 0.989 53 53
BCl boron monochloride 1 Σ 860 840 0.978 54 54
CCl carbon monochloride 1 Σ 865 877 1.013 55 55
ClO Monochlorine monoxide 1 Σ 757 854 1.127 56 56
ClF Chlorine monofluoride 1 Σ 687 783 1.140 57 57
NaCl Sodium Chloride 1 Σ 364 365 1.003 58 58
MgCl magnesium monochloride 1 Σ 462 462 1.000 59 59
SiCl Clorosilylidyne 1 Σ 519 536 1.032 60 60
PCl phosphorus chloride 1 Σ 513 551 1.075 61 61
SCl sulfur monochloride 1 Σ 524 577 1.101 62 62
Cl2 Chlorine diatomic 1 Σg 503 560 1.114 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
NH2 Amino radical 1 A1 3337 3219 0.965 69 75
    2 A1 1614 1497 0.928 69 76
    3 B2 3438 3301 0.960 69 77
HCN Hydrogen cyanide 1 Σ 3429 3312 0.966 70 78
    2 Σ 2103 2089 0.994 70 79
    3 Π 720 712 0.989 70 80
PH2 Phosphino radical 1 A1 2304 2310 1.003 71 81
    2 A1 1145 1102 0.962 71 82
HCP HCP 1 Σ 3325 3217 0.967 72 83
    2 Σ 1289 1278 0.991 72 84
    3 Π 652 674 1.034 72 85
HPO HPO 1 A' 2063 2095 1.015 73 86
    2 A' 1167 1188 1.018 73 87
    3 A' 1021 986 0.965 73 88
BeOH beryllium hydroxide 2 A' 1288 1246 0.967 74 89
HBO Boron hydride oxide 1 Σ 2862 2850 0.996 75 90
    2 Σ 1832 1826 0.997 75 91
    3 Π 767 756 0.986 75 92
HCO Formyl radical 1 A' 2624 2434 0.928 76 93
    2 A' 1899 1868 0.984 76 94
    3 A' 1133 1081 0.954 76 95
HNO Nitrosyl hydride 1 A' 2901 2684 0.925 77 96
    2 A' 1614 1565 0.970 77 97
    3 A' 1579 1501 0.951 77 98
HO2 Hydroperoxy radical 1 A' 3628 3436 0.947 78 99
    2 A' 1496 1392 0.930 78 100
    3 A' 1148 1098 0.956 78 101
NaOH sodium hydroxide 1 Σ 3904 3637 0.932 79 102
    2 Σ 605 540 0.893 79 103
    3 Π 211 300 1.425 79 104
H2S Hydrogen sulfide 1 A1 2596 2615 1.007 80 105
    2 A1 1247 1183 0.948 80 106
    3 B2 2618 2626 1.003 80 107
HBS hydrogen boron sulfide 1 Σ 2793 2736 0.980 81 108
    2 Σ 1183 1172 0.991 81 109
HCF Fluoromethylene 1 A' 2772 2643 0.953 82 110
    2 A' 1468 1403 0.956 82 111
    3 A' 1226 1189 0.970 82 112
HOF Hypofluorous acid 1 A' 3737 3537 0.946 83 113
    2 A' 1425 1393 0.977 83 114
    3 A' 859 886 1.031 83 115
HOCl hypochlorous acid 1 A' 3757 3609 0.961 84 116
    2 A' 1312 1239 0.944 84 117
    3 A' 667 724 1.086 84 118
BH3 boron trihydride 2 A2" 1144 1148 1.003 85 119
    3 E' 2657 2602 0.979 85 120
    4 E' 1188 1197 1.007 85 121
AlH3 aluminum trihydride 1 A1' 1923 1900 0.988 86 122
    2 A2" 709 698 0.984 86 123
    3 E' 1935 1883 0.973 86 124
    4 E' 783 783 1.000 86 125
C2H2 Acetylene 1 Σg 3490 3374 0.967 87 126
    2 Σg 1982 1974 0.996 87 127
    3 Σu 3394 3289 0.969 87 128
    4 Πg 342 612 1.788 87 129
    5 Πu 723 730 1.009 87 130
SiH3 Silyl radical 1 A1 2183 2136 0.978 88 131
    2 A1 765 728 0.952 88 132
    3 E 2217 2185 0.986 88 133
    4 E 932 922 0.989 88 134
NH3 Ammonia 1 A1 3474 3337 0.960 89 135
    2 A1 1184 950 0.803 89 136
    3 E 3609 3444 0.954 89 137
    4 E 1763 1627 0.923 89 138
PH3 Phosphine 1 A1 2339 2323 0.993 90 139
    2 A1 1051 992 0.943 90 140
    3 E 2349 2328 0.991 90 141
    4 E 1153 1118 0.970 90 142
H2CO Formaldehyde 1 A1 2912 2782 0.955 91 143
    2 A1 1783 1746 0.979 91 144
    3 A1 1551 1500 0.967 91 145
    4 B1 1176 1167 0.992 91 146
    5 B2 2977 2843 0.955 91 147
    6 B2 1280 1249 0.976 91 148
H2O2 Hydrogen peroxide 1 A 3781 3599 0.952 92 149
    2 A 1508 1402 0.930 92 150
    3 A 899 877 0.975 92 151
    4 A 319 371 1.165 92 152
    5 B 3783 3608 0.954 92 153
    6 B 1337 1266 0.947 92 154
H2CS Thioformaldehyde 1 A1 3071 2971 0.967 93 155
    2 A1 1525 1456 0.954 93 156
    3 A1 1067 1059 0.993 93 157
    4 B1 1005 990 0.985 93 158
    5 B2 3162 3025 0.957 93 159
    6 B2 1033 991 0.960 93 160
H2S2 Disulfane 1 A 2561 2556 0.998 94 161
    2 A 912 882 0.967 94 162
    3 A 487 515 1.056 94 163
    4 A 430 417 0.971 94 164
    5 B 2562 2559 0.999 94 165
    6 B 910 878 0.965 94 166
CH4 Methane 1 A1 3021 2917 0.966 95 167
    2 E 1580 1534 0.971 95 168
    3 T2 3140 3019 0.961 95 169
    4 T2 1372 1306 0.952 95 170
SiH4 Silane 1 A1 2215 2187 0.987 96 171
    2 E 968 975 1.007 96 172
    3 T2 2222 2191 0.986 96 173
    4 T2 920 914 0.994 96 174
CH2NH Methanimine 1 A' 3420 3263 0.954 97 175
    2 A' 3143 3024 0.962 97 176
    3 A' 3032 2914 0.961 97 177
    4 A' 1677 1638 0.977 97 178
    5 A' 1490 1452 0.974 97 179
    6 A' 1415 1344 0.950 97 180
    7 A' 1093 1058 0.968 97 181
    8 A" 1170 1127 0.963 97 182
    9 A" 1066 1061 0.995 97 183
CH3F Methyl fluoride 1 A1 3032 2930 0.966 98 184
    2 A1 1524 1464 0.960 98 185
    3 A1 1085 1049 0.967 98 186
    4 E 3122 3006 0.963 98 187
    5 E 1522 1467 0.964 98 188
    6 E 1214 1182 0.974 98 189
SiH3F monofluorosilane 1 A1 2246 2206 0.982 99 190
    2 A1 1029 990 0.962 99 191
    3 A1 874 872 0.998 99 192
    4 E 2251 2196 0.975 99 193
    5 E 962 956 0.994 99 194
    6 E 747 728 0.974 99 195
CH3Cl Methyl chloride 1 A1 3069 2966 0.967 100 196
    2 A1 1433 1355 0.946 100 197
    3 A1 747 732 0.980 100 198
    4 E 3170 3042 0.960 100 199
    5 E 1502 1455 0.969 100 200
    6 E 1060 1015 0.958 100 201
SiH3Cl chlorosilane 1 A1 2242 2201 0.982 101 202
    2 A1 967 949 0.981 101 203
    3 A1 546 551 1.008 101 204
    4 E 2255 2195 0.973 101 205
    5 E 956 954 0.998 101 206
    6 E 679 664 0.977 101 207
C2H4 Ethylene 1 Ag 3137 3026 0.965 102 208
    2 Ag 1669 1623 0.972 102 209
    3 Ag 1367 1342 0.982 102 210
    4 Au 1035 1023 0.988 102 211
    5 B1u 3120 2989 0.958 102 212
    6 B1u 1479 1444 0.976 102 213
    7 B2g 888 940 1.059 102 214
    8 B2u 3226 3105 0.962 102 215
    9 B2u 832 826 0.993 102 216
    10 B3g 3200 3086 0.964 102 217
    11 B3g 1241 1217 0.981 102 218
    12 B3u 944 949 1.005 102 219
N2H4 Hydrazine 1 A 3576 3398 0.950 103 220
    2 A 3469 3329 0.960 103 221
    3 A 1765 1642 0.931 103 222
    4 A 1389 1275 0.918 103 223
    5 A 1158 1076 0.929 103 224
    6 A 906 780 0.861 103 225
    7 A 439 377 0.858 103 226
    8 B 3582 3350 0.935 103 227
    9 B 3456 3314 0.959 103 228
    10 B 1748 1628 0.931 103 229
    11 B 1342 1275 0.950 103 230
    12 B 1090 966 0.886 103 231
CH3OH Methyl alcohol 1 A' 3821 3681 0.963 104 232
    2 A' 3125 3000 0.960 104 233
    3 A' 2987 2844 0.952 104 234
    4 A' 1535 1477 0.962 104 235
    5 A' 1510 1455 0.963 104 236
    6 A' 1419 1345 0.948 104 237
    7 A' 1096 1060 0.967 104 238
    8 A' 1081 1033 0.956 104 239
    9 A" 3040 2960 0.974 104 240
    10 A" 1520 1477 0.972 104 241
    11 A" 1184 1165 0.984 104 242
    12 A" 364 200 0.550 104 243
CH3SH Methanethiol 1 A' 3137 3000 0.956 105 244
    2 A' 3047 2931 0.962 105 245
    3 A' 2591 2597 1.002 105 246
    4 A' 1508 1475 0.978 105 247
    5 A' 1414 1335 0.944 105 248
    6 A' 1123 1074 0.956 105 249
    7 A' 811 803 0.990 105 250
    8 A' 727 708 0.974 105 251
    9 A" 3135 3000 0.957 105 252
    10 A" 1497 1430 0.955 105 253
    11 A" 1007 976 0.969 105 254
CH3NH2 methyl amine 1 A' 3492 3361 0.962 106 255
    2 A' 3067 2961 0.965 106 256
    3 A' 2972 2820 0.949 106 257
    4 A' 1741 1623 0.932 106 258
    5 A' 1520 1473 0.969 106 259
    6 A' 1482 1430 0.965 106 260
    7 A' 1207 1130 0.936 106 261
    8 A' 1073 1044 0.973 106 262
    9 A' 918 780 0.849 106 263
    10 A" 3576 3427 0.958 106 264
    11 A" 3107 2985 0.961 106 265
    12 A" 1540 1485 0.965 106 266
    13 A" 1386 1335 0.963 106 267
    14 A" 987     106 268
    15 A" 334 268 0.803 106 269
CH3PH2 Methyl phosphine 1 A 3124 3000 0.960 107 270
    2 A 3035 2938 0.968 107 271
    3 A 2323 2297 0.989 107 272
    4 A 1498 1450 0.968 107 273
    5 A 1382 1238 0.896 107 274
    6 A 1129 1086 0.962 107 275
    7 A 1021 977 0.957 107 276
    8 A 753 740 0.983 107 277
    9 A 694 677 0.976 107 278
    10 A 3114 2992 0.961 107 279
    11 A 2329 2312 0.993 107 280
    12 A 1502 1450 0.965 107 281
    13 A 1055 1017 0.964 107 282
    15 A 228 207 0.907 107 283
C2H6 Ethane 1 A1g 3025 2954 0.977 108 284
    2 A1g 1453 1388 0.956 108 285
    3 A1g 1020 995 0.976 108 286
    4 A1u 316 289 0.914 108 287
    5 A2u 3022 2896 0.958 108 288
    6 A2u 1430 1379 0.964 108 289
    7 Eg 3083 2969 0.963 108 290
    8 Eg 1525 1468 0.963 108 291
    9 Eg 1237 1190 0.962 108 292
    10 Eu 3106 2985 0.961 108 293
    11 Eu 1529 1469 0.961 108 294
    12 Eu 826 822 0.996 108 295
CH3SiH3 methyl silane 1 A1 3022 2898 0.959 109 296
    2 A1 2201 2166 0.984 109 297
    3 A1 1345 1260 0.937 109 298
    4 A1 947 940 0.993 109 299
    5 A1 708 700 0.989 109 300
    6 A2 182 187 1.029 109 301
    7 E 3102 2982 0.961 109 302
    8 E 2201 2169 0.985 109 303
    9 E 1492 1403 0.940 109 304
    10 E 958 980 1.023 109 305
    11 E 909 868 0.954 109 306
    12 E 525 540 1.029 109 307
Si2H6 disilane 1 A1g 2195 2152 0.981 110 308
    2 A1g 934 909 0.973 110 309
    3 A1g 441 434 0.984 110 310
    4 A1u 142 131 0.919 110 311
    5 A2u 2185 2154 0.986 110 312
    6 A2u 860 844 0.981 110 313
    7 Eg 2194 2155 0.982 110 314
    8 Eg 934 929 0.995 110 315
    9 Eg 647 625 0.966 110 316
    10 Eu 2202 2179 0.989 110 317
    11 Eu 950 940 0.989 110 318
    12 Eu 389 379 0.974 110 319

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