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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/aug-cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.021 115 344 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4420 4401 0.996 1 1
LiH Lithium Hydride 1 Σ 1420 1405 0.990 2 2
Li2 Lithium diatomic 1 Σg 342 351 1.027 3 3
NaH sodium hydride 1 Σ 1181 1172 0.993 4 4
Na2 Sodium diatomic 1 Σg 161 159 0.991 5 5
BeH beryllium monohydride 1 Σ 2063 2061 0.999 6 6
BH Boron monohydride 1 Σ 2354 2367 1.005 7 7
AlH aluminum monohydride 1 Σ 1644 1682 1.023 8 8
CH Methylidyne 1 Σ 3047 3145 1.032 9 9
C2 Carbon diatomic 1 Σg 1874 1855 0.990 10 10
SiH Silylidyne 1 Σ 2021 2043 1.011 11 11
NH Imidogen 1 Σ 3262 3283 1.006 12 12
    1 Σ 3303 3314 1.003 12 13
CN Cyano radical 1 Σ 2153 2069 0.961 13 14
N2 Nitrogen diatomic 1 Σg 2448 2359 0.964 14 15
PH phosphorus monohydride 1 Σ 2356 2415 1.025 15 16
PN Phosphorus mononitride 1 Σ 1403 1337 0.953 16 17
P2 Phosphorus diatomic 1 Σg 808 781 0.967 17 18
OH Hydroxyl radical 1 Σ 3703 3738 1.009 18 19
LiO lithium oxide 1 Σ 814 815 1.001 19 20
BeO beryllium oxide 1 Σ 1550 1457 0.940 20 21
BO boron monoxide 1 Σ 1919 1885 0.982 21 22
CO Carbon monoxide 1 Σ 2212 2170 0.981 22 23
NaO sodium monoxide 1 Σ 481 492 1.024 23 24
MgO magnesium oxide 1 Σ 821 785 0.957 24 25
SiO Silicon monoxide 1 Σ 1257 1242 0.988 25 26
HS Mercapto radical 1 Σ 2666 2696 1.012 26 27
BeS beryllium sulfide 1 Σ 1011 998 0.987 27 28
BS boron sulfide 1 Σ 1180 1180 1.000 28 29
CS carbon monosulfide 1 Σ 1306 1285 0.984 29 30
SO Sulfur monoxide 1 Σ 1152 1151 0.999 30 31
    1 Σ 1152 1069 0.927 30 32
MgS magnesium sulfide 1 Σ 526 529 1.005 31 33
AlS Aluminum sulfide 1 Σ 594 617 1.038 32 34
SiS silicon monosulfide 1 Σ 744 750 1.008 33 35
S2 Sulfur diatomic 1 Σg 713 726 1.017 34 36
HF Hydrogen fluoride 1 Σ 4077 4138 1.015 35 37
LiF lithium fluoride 1 Σ 905 911 1.006 36 38
BeF Beryllium monofluoride 1 Σ 1255 1247 0.994 37 39
NF nitrogen fluoride 1 Σ 1150 1141 0.993 38 40
F2 Fluorine diatomic 1 Σg 1045 917 0.877 39 41
NaF sodium fluoride 1 Σ 525 536 1.021 40 42
AlF Aluminum monofluoride 1 Σ 770 802 1.041 41 43
SiF silicon monofluoride 1 Σ 824 857 1.040 42 44
SF Monosulfur monofluoride 1 Σ 820 838 1.021 43 45
HCl Hydrogen chloride 1 Σ 2932 2991 1.020 44 46
LiCl lithium chloride 1 Σ 640 643 1.004 45 47
BeCl beryllium monochloride 1 Σ 832 847 1.018 46 48
BCl boron monochloride 1 Σ 819 840 1.026 47 49
CCl carbon monochloride 1 Σ 853 877 1.028 48 50
ClO Monochlorine monoxide 1 Σ 855 854 0.999 49 51
ClF Chlorine monofluoride 1 Σ 786 783 0.996 50 52
NaCl Sodium Chloride 1 Σ 358 365 1.020 51 53
AlCl Aluminum monochloride 1 Σ 454 482 1.062 52 54
SCl sulfur monochloride 1 Σ 559 577 1.031 53 55
Cl2 Chlorine diatomic 1 Σg 539 560 1.038 54 56
BeH2 beryllium dihydride 2 Σu 2260 2159 0.955 55 57
    3 Πu 727 698 0.960 55 58
MgH2 magnesium dihydride 2 Σu 1633 1572 0.962 56 59
    3 Πu 444 440 0.991 56 60
BH2 boron dihydride 2 A1 986 954 0.967 57 61
AlH2 aluminum dihydride 1 A1 1823 1770 0.971 58 62
    2 A1 772 760 0.985 58 63
    3 B2 1864 1807 0.969 58 64
SiH2 silicon dihydride 1 A1 2042 1996 0.977 59 65
    2 A1 1022 999 0.977 59 66
    3 B2 2041 1993 0.976 59 67
NH2 Amino radical 1 A1 3355 3219 0.960 60 68
    2 A1 1531 1497 0.978 60 69
    3 B2 3444 3301 0.958 60 70
HCN Hydrogen cyanide 1 Σ 3438 3312 0.963 61 71
    2 Σ 2200 2089 0.949 61 72
    3 Π 759 712 0.939 61 73
HNC hydrogen isocyanide 1 Σ 3800 3653 0.961 62 74
    2 Σ 2104 2029 0.964 62 75
    3 Π 468 477 1.019 62 76
HCP HCP 1 Σ 3348 3217 0.961 63 77
    2 Σ 1342 1278 0.952 63 78
    3 Π 721 674 0.936 63 79
HPO HPO 1 A' 2090 2095 1.003 64 80
    2 A' 1220 1188 0.974 64 81
    3 A' 1002 986 0.984 64 82
H2O Water 1 A1 3804 3657 0.961 65 83
    2 A1 1629 1595 0.979 65 84
    3 B2 3906 3756 0.962 65 85
LiOH lithium hydroxide 1 Σ 4000 3688 0.922 66 86
    2 Σ 952 871 0.914 66 87
    3 Π 341 257 0.752 66 88
HBO Boron hydride oxide 1 Σ 2892 2850 0.986 67 89
    2 Σ 1867 1826 0.978 67 90
    3 Π 775 756 0.975 67 91
HCO Formyl radical 1 A' 2649 2434 0.919 68 92
    2 A' 1934 1868 0.966 68 93
    3 A' 1105 1081 0.978 68 94
HNO Nitrosyl hydride 1 A' 2856 2684 0.940 69 95
    2 A' 1668 1565 0.939 69 96
    3 A' 1562 1501 0.961 69 97
HO2 Hydroperoxy radical 1 A' 3595 3436 0.956 70 98
    2 A' 1435 1392 0.970 70 99
    3 A' 1166 1098 0.942 70 100
NaOH sodium hydroxide 1 Σ 3951 3637 0.921 71 101
    2 Σ 558 540 0.968 71 102
    3 Π 172 300 1.747 71 103
H2S Hydrogen sulfide 1 A1 2686 2615 0.974 72 104
    2 A1 1210 1183 0.978 72 105
    3 B2 2700 2626 0.973 72 106
HBS hydrogen boron sulfide 1 Σ 2838 2736 0.964 73 107
    2 Σ 1187 1172 0.988 73 108
HCF Fluoromethylene 1 A' 2762 2643 0.957 74 109
    2 A' 1438 1403 0.976 74 110
    3 A' 1198 1189 0.993 74 111
HOF Hypofluorous acid 1 A' 3727 3537 0.949 75 112
    2 A' 1409 1393 0.989 75 113
    3 A' 981 886 0.903 75 114
HOCl hypochlorous acid 1 A' 3770 3609 0.958 76 115
    2 A' 1260 1239 0.983 76 116
    3 A' 739 724 0.981 76 117
BH3 boron trihydride 2 A2" 1161 1148 0.989 77 118
    3 E' 2690 2602 0.967 77 119
    4 E' 1206 1197 0.992 77 120
AlH3 aluminum trihydride 1 A1' 1943 1900 0.978 78 121
    2 A2" 712 698 0.980 78 122
    3 E' 1949 1883 0.966 78 123
    4 E' 799 783 0.981 78 124
C2H2 Acetylene 1 Σg 3509 3374 0.962 79 125
    2 Σg 2067 1974 0.955 79 126
    3 Σu 3410 3289 0.965 79 127
    4 Πg 672 612 0.911 79 128
    5 Πu 767 730 0.952 79 129
SiH3 Silyl radical 1 A1 2195 2136 0.973 80 130
    2 A1 766 728 0.951 80 131
    3 E 2232 2185 0.979 80 132
    4 E 937 922 0.984 80 133
NH3 Ammonia 1 A1 3472 3337 0.961 81 134
    2 A1 1018 950 0.933 81 135
    3 E 3593 3444 0.959 81 136
    4 E 1663 1627 0.978 81 137
PH3 Phosphine 1 A1 2387 2323 0.973 82 138
    2 A1 1018 992 0.975 82 139
    3 E 2393 2328 0.973 82 140
    4 E 1139 1118 0.982 82 141
H2CO Formaldehyde 1 A1 2882 2782 0.965 83 142
    2 A1 1816 1746 0.961 83 143
    3 A1 1532 1500 0.979 83 144
    4 B1 1200 1167 0.972 83 145
    5 B2 2938 2843 0.968 83 146
    6 B2 1267 1249 0.986 83 147
H2O2 Hydrogen peroxide 1 A 3764 3599 0.956 84 148
    2 A 1438 1402 0.975 84 149
    3 A 949 877 0.924 84 150
    4 A 374 371 0.993 84 151
    5 B 3763 3608 0.959 84 152
    6 B 1326 1266 0.955 84 153
H2CS Thioformaldehyde 1 A1 3060 2971 0.971 85 154
    2 A1 1495 1456 0.973 85 155
    3 A1 1087 1059 0.974 85 156
    4 B1 1031 990 0.960 85 157
    5 B2 3140 3025 0.963 85 158
    6 B2 1005 991 0.986 85 159
H2S2 Disulfane 1 A 2620 2556 0.976 86 160
    2 A 889 882 0.993 86 161
    3 A 500 515 1.029 86 162
    4 A 428 417 0.976 86 163
    5 B 2622 2559 0.976 86 164
    6 B 889 878 0.987 86 165
CH4 Methane 1 A1 3026 2917 0.964 87 166
    2 E 1560 1534 0.984 87 167
    3 T2 3129 3019 0.965 87 168
    4 T2 1342 1306 0.973 87 169
SiH4 Silane 1 A1 2238 2187 0.977 88 170
    2 E 979 975 0.996 88 171
    3 T2 2240 2191 0.978 88 172
    4 T2 923 914 0.991 88 173
CH2NH Methanimine 1 A' 3432 3263 0.951 89 174
    2 A' 3108 3024 0.973 89 175
    3 A' 3013 2914 0.967 89 176
    4 A' 1710 1638 0.958 89 177
    5 A' 1492 1452 0.973 89 178
    6 A' 1368 1344 0.983 89 179
    7 A' 1074 1058 0.986 89 180
    8 A" 1163 1127 0.969 89 181
    9 A" 1103 1061 0.962 89 182
NH2OH hydroxylamine 1 A' 3811 3650 0.958 90 183
    2 A' 3441 3294 0.957 90 184
    3 A' 1666 1605 0.963 90 185
    4 A' 1394 1353 0.971 90 186
    5 A' 1142 1115 0.977 90 187
    6 A' 929 895 0.963 90 188
    7 A" 3518 3359 0.955 90 189
    8 A" 1328 1295 0.975 90 190
    9 A" 417 386 0.925 90 191
CH3F Methyl fluoride 1 A1 3031 2930 0.967 91 192
    2 A1 1484 1464 0.986 91 193
    3 A1 1043 1049 1.006 91 194
    4 E 3111 3006 0.966 91 195
    5 E 1495 1467 0.981 91 196
    6 E 1194 1182 0.990 91 197
SiH3F monofluorosilane 1 A1 2253 2206 0.979 92 198
    2 A1 992 990 0.998 92 199
    3 A1 857 872 1.017 92 200
    4 E 2256 2196 0.973 92 201
    5 E 967 956 0.989 92 202
    6 E 724 728 1.005 92 203
CH3Cl Methyl chloride 1 A1 3069 2966 0.967 93 204
    2 A1 1380 1355 0.982 93 205
    3 A1 715 732 1.024 93 206
    4 E 3163 3042 0.962 93 207
    5 E 1484 1455 0.980 93 208
    6 E 1028 1015 0.987 93 209
SiH3Cl chlorosilane 1 A1 2250 2201 0.978 94 210
    2 A1 954 949 0.995 94 211
    3 A1 532 551 1.036 94 212
    4 E 2259 2195 0.972 94 213
    5 E 959 954 0.994 94 214
    6 E 661 664 1.004 94 215
C2H4 Ethylene 1 Ag 3138 3026 0.964 95 216
    2 Ag 1689 1623 0.961 95 217
    3 Ag 1381 1342 0.972 95 218
    4 Au 1064 1023 0.962 95 219
    5 B1u 3125 2989 0.956 95 220
    6 B1u 1480 1444 0.975 95 221
    7 B2g 987 940 0.952 95 222
    8 B2u 3222 3105 0.964 95 223
    9 B2u 837 826 0.987 95 224
    10 B3g 3194 3086 0.966 95 225
    11 B3g 1248 1217 0.975 95 226
    12 B3u 979 949 0.969 95 227
N2H4 Hydrazine 1 A 3555 3398 0.956 96 228
    2 A 3462 3329 0.962 96 229
    3 A 1686 1642 0.974 96 230
    4 A 1325 1275 0.963 96 231
    5 A 1112 1076 0.968 96 232
    6 A 800 780 0.975 96 233
    7 A 442 377 0.852 96 234
    8 B 3561 3350 0.941 96 235
    9 B 3454 3314 0.959 96 236
    10 B 1674 1628 0.973 96 237
    11 B 1296 1275 0.984 96 238
    12 B 971 966 0.995 96 239
CH3OH Methyl alcohol 1 A' 3834 3681 0.960 97 240
    2 A' 3106 3000 0.966 97 241
    3 A' 2991 2844 0.951 97 242
    4 A' 1511 1477 0.978 97 243
    5 A' 1481 1455 0.982 97 244
    6 A' 1367 1345 0.984 97 245
    7 A' 1079 1060 0.982 97 246
    8 A' 1042 1033 0.991 97 247
    9 A" 3037 2960 0.975 97 248
    10 A" 1499 1477 0.985 97 249
    11 A" 1174 1165 0.992 97 250
    12 A" 292 200 0.685 97 251
CH3SH Methanethiol 1 A' 3133 3000 0.958 98 252
    2 A' 3050 2931 0.961 98 253
    3 A' 2672 2597 0.972 98 254
    4 A' 1490 1475 0.990 98 255
    5 A' 1360 1335 0.982 98 256
    6 A' 1097 1074 0.979 98 257
    7 A' 799 803 1.005 98 258
    8 A' 699 708 1.013 98 259
    9 A" 3132 3000 0.958 98 260
    10 A" 1477 1430 0.968 98 261
    11 A" 974 976 1.002 98 262
CH3NH2 methyl amine 1 A' 3500 3361 0.960 99 263
    2 A' 3055 2961 0.969 99 264
    3 A' 2966 2820 0.951 99 265
    4 A' 1661 1623 0.977 99 266
    5 A' 1500 1473 0.982 99 267
    6 A' 1462 1430 0.978 99 268
    7 A' 1169 1130 0.967 99 269
    8 A' 1055 1044 0.989 99 270
    9 A' 819 780 0.952 99 271
    10 A" 3575 3427 0.959 99 272
    11 A" 3090 2985 0.966 99 273
    12 A" 1519 1485 0.978 99 274
    13 A" 1345 1335 0.992 99 275
    14 A" 974     99 276
    15 A" 294 268 0.910 99 277
CH3PH2 Methyl phosphine 1 A 3124 3000 0.960 100 278
    2 A 3040 2938 0.966 100 279
    3 A 2373 2297 0.968 100 280
    4 A 1474 1450 0.983 100 281
    5 A 1328 1238 0.932 100 282
    6 A 1117 1086 0.972 100 283
    7 A 994 977 0.983 100 284
    8 A 738 740 1.002 100 285
    9 A 669 677 1.012 100 286
    10 A 3110 2992 0.962 100 287
    11 A 2377 2312 0.973 100 288
    12 A 1480 1450 0.980 100 289
    13 A 1036 1017 0.982 100 290
    15 A 228 207 0.908 100 291
B2H6 Diborane 1 Ag 2619 2524 0.964 101 292
    2 Ag 2176 2104 0.967 101 293
    3 Ag 1207 1180 0.978 101 294
    4 Ag 801 794 0.992 101 295
    5 Au 852 833 0.978 101 296
    6 B1g 2693 2591 0.962 101 297
    7 B1g 942 915 0.972 101 298
    8 B1u 1993 1915 0.961 101 299
    9 B1u 992 973 0.980 101 300
    10 B2g 1859 1768 0.951 101 301
    11 B2g 895 850 0.950 101 302
    12 B2u 2707 2612 0.965 101 303
    13 B2u 956 950 0.994 101 304
    14 B2u 365 368 1.009 101 305
    15 B3g 1024 1012 0.989 101 306
    16 B3u 2606 2525 0.969 101 307
    17 B3u 1716 1602 0.933 101 308
    18 B3u 1200 1177 0.981 101 309
C2H6 Ethane 1 A1g 3025 2954 0.976 102 310
    2 A1g 1422 1388 0.976 102 311
    3 A1g 995 995 1.000 102 312
    4 A1u 303 289 0.954 102 313
    5 A2u 3026 2896 0.957 102 314
    6 A2u 1412 1379 0.976 102 315
    7 Eg 3070 2969 0.967 102 316
    8 Eg 1503 1468 0.977 102 317
    9 Eg 1222 1190 0.974 102 318
    10 Eu 3094 2985 0.965 102 319
    11 Eu 1506 1469 0.975 102 320
    12 Eu 826 822 0.995 102 321
Si2H6 disilane 1 A1g 2220 2152 0.969 103 322
    2 A1g 928 909 0.980 103 323
    3 A1g 423 434 1.027 103 324
    4 A1u 137 131 0.954 103 325
    5 A2u 2212 2154 0.974 103 326
    6 A2u 855 844 0.987 103 327
    7 Eg 2217 2155 0.972 103 328
    8 Eg 946 929 0.982 103 329
    9 Eg 634 625 0.986 103 330
    10 Eu 2226 2179 0.979 103 331
    11 Eu 960 940 0.979 103 332
    12 Eu 375 379 1.011 103 333

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