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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP4/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.036 69 311 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4442 4401 0.991 1 1
LiH Lithium Hydride 1 Σ 1405 1405 1.000 2 2
NaH sodium hydride 1 Σ 1147 1172 1.022 3 3
N2 Nitrogen diatomic 1 Σg 2191 2359 1.076 4 4
BeO beryllium oxide 1 Σ 994 1457 1.466 5 5
CO Carbon monoxide 1 Σ 2009 2170 1.080 6 6
MgO magnesium oxide 1 Σ 1148 785 0.684 7 7
CS carbon monosulfide 1 Σ 1168 1285 1.101 8 8
HF Hydrogen fluoride 1 Σ 4167 4138 0.993 9 9
CF Fluoromethylidyne 1 Σ 1300 1308 1.006 10 10
F2 Fluorine diatomic 1 Σg 924 917 0.992 11 11
NaF sodium fluoride 1 Σ 543 536 0.987 12 12
HCl Hydrogen chloride 1 Σ 3011 2991 0.993 13 13
LiCl lithium chloride 1 Σ 637 643 1.009 14 14
CCl carbon monochloride 1 Σ 870 877 1.008 15 15
NaCl Sodium Chloride 1 Σ 353 365 1.033 16 16
Cl2 Chlorine diatomic 1 Σg 550 560 1.018 17 17
MgH2 magnesium dihydride 2 Σu 1645 1572 0.956 18 18
    3 Πu 442 440 0.995 18 19
HCN Hydrogen cyanide 1 Σ 3439 3312 0.963 19 20
    2 Σ 2014 2089 1.037 19 21
    3 Π 705 712 1.010 19 22
HNC hydrogen isocyanide 1 Σ 3824 3653 0.955 20 23
    2 Σ 1960 2029 1.035 20 24
    3 Π 452 477 1.055 20 25
HCP HCP 1 Σ 3334 3217 0.965 21 26
    2 Σ 1221 1278 1.047 21 27
    3 Π 673 674 1.003 21 28
H2O Water 1 A1 3834 3657 0.954 22 29
    2 A1 1664 1595 0.959 22 30
    3 B2 3943 3756 0.952 22 31
LiOH lithium hydroxide 1 Σ 3992 3688 0.924 23 32
    2 Σ 955 871 0.912 23 33
    3 Π 321 257 0.799 23 34
HCO Formyl radical 1 A' 2672 2434 0.911 24 35
    2 A' 1862 1868 1.003 24 36
    3 A' 1108 1081 0.976 24 37
HO2 Hydroperoxy radical 1 A' 3671 3436 0.936 25 38
    2 A' 1442 1392 0.965 25 39
    3 A' 1185 1098 0.926 25 40
CO2 Carbon dioxide 1 Σg 1270 1333 1.050 26 41
    2 Σu 2348 2349 1.000 26 42
    3 Πu 634 667 1.051 26 43
NaOH sodium hydroxide 1 Σ 3936 3637 0.924 27 44
    2 Σ 568 540 0.951 27 45
    3 Π 213 300 1.411 27 46
SiO2 silicon dioxide 2 Σu 1358 1416 1.043 28 47
    3 Πu 270 273 1.008 28 48
H2S Hydrogen sulfide 1 A1 2731 2615 0.957 29 49
    2 A1 1204 1183 0.982 29 50
    3 B2 2747 2626 0.956 29 51
OCS Carbonyl sulfide 1 Σ 1998 2062 1.032 30 52
    2 Σ 846 859 1.015 30 53
    3 Π 504 520 1.033 30 54
SO2 Sulfur dioxide 1 A1 1032 1151 1.116 31 55
    2 A1 483 518 1.071 31 56
    3 B2 1252 1362 1.088 31 57
CS2 Carbon disulfide 1 Σg 632 658 1.041 32 58
    2 Σu 1546 1535 0.993 32 59
    3 Πu 386 397 1.027 32 60
CF2 Difluoromethylene 1 A1 1228 1225 0.997 33 61
    2 A1 664 667 1.005 33 62
    3 B2 1133 1114 0.984 33 63
NF2 Difluoroamino radical 1 A1 1096 1075 0.981 34 64
    2 A1 574 573 0.999 34 65
    3 B2 961 942 0.981 34 66
F2O Difluorine monoxide 1 A1 918 928 1.011 35 67
    2 A1 459 461 1.005 35 68
    3 B2 842 831 0.987 35 69
ClCN chlorocyanogen 1 Σ 2114 2216 1.048 36 70
    2 Σ 730 744 1.019 36 71
    3 Π 376 378 1.006 36 72
ClNO Nitrosyl chloride 1 A' 1758 1800 1.024 37 73
    2 A' 582 596 1.024 37 74
    3 A' 325 332 1.023 37 75
CCl2 dichloromethylene 1 A1 726 730 1.006 38 76
    2 A1 333 335 1.007 38 77
    3 B2 749 758 1.012 38 78
C2H2 Acetylene 1 Σg 3512 3374 0.961 39 79
    2 Σg 1961 1974 1.006 39 80
    3 Σu 3415 3289 0.963 39 81
    4 Πg 566 612 1.081 39 82
    5 Πu 743 730 0.982 39 83
NH3 Ammonia 1 A1 3470 3337 0.962 40 84
    2 A1 1108 950 0.857 40 85
    3 E 3601 3444 0.956 40 86
    4 E 1687 1627 0.964 40 87
C2N2 Cyanogen 1 Σg 2234 2330 1.043 41 88
    2 Σg 840 846 1.007 41 89
    3 Σu 2043 2158 1.056 41 90
    4 Πg 500 503 1.007 41 91
    5 Πu 233 234 1.005 41 92
H2CO Formaldehyde 1 A1 2919 2782 0.953 42 93
    2 A1 1745 1746 1.001 42 94
    3 A1 1532 1500 0.979 42 95
    4 B1 1188 1167 0.982 42 96
    5 B2 2983 2843 0.953 42 97
    6 B2 1266 1249 0.987 42 98
H2O2 Hydrogen peroxide 1 A 3800 3599 0.947 43 99
    2 A 1426 1402 0.983 43 100
    3 A 898 877 0.977 43 101
    4 A 357 371 1.038 43 102
    5 B 3798 3608 0.950 43 103
    6 B 1313 1266 0.964 43 104
HNCO Isocyanic acid 1 A' 3679 3538 0.962 44 105
    2 A' 2270 2269 0.999 44 106
    3 A' 1250 1327 1.061 44 107
    4 A' 819 777 0.948 44 108
    5 A' 554 577 1.042 44 109
    6 A" 608 656 1.079 44 110
HNO2 Nitrous acid 1 A' 3765 3591 0.954 45 111
    2 A' 1641 1700 1.036 45 112
    3 A' 1273 1263 0.992 45 113
    4 A' 796 790 0.992 45 114
    5 A' 569 596 1.046 45 115
    6 A" 582 543 0.933 45 116
H2CS Thioformaldehyde 1 A1 3073 2971 0.967 46 117
    2 A1 1494 1456 0.974 46 118
    3 A1 1061 1059 0.998 46 119
    4 B1 1006 990 0.984 46 120
    5 B2 3165 3025 0.956 46 121
    6 B2 1002 991 0.989 46 122
SO3 Sulfur trioxide 1 A1' 987 1065 1.079 47 123
    2 A2" 468 498 1.063 47 124
    3 E' 1349 1391 1.031 47 125
    4 E' 497 530 1.066 47 126
CF2O Carbonic difluoride 1 A1 1937 1928 0.995 48 127
    2 A1 956 965 1.009 48 128
    3 A1 581 584 1.005 48 129
    4 B1 772 774 1.002 48 130
    5 B2 1259 1249 0.992 48 131
    6 B2 614 626 1.019 48 132
BF3 Borane, trifluoro- 1 A1' 888 888 1.000 49 133
    2 A2" 694 691 0.996 49 134
    3 E' 1479 1449 0.980 49 135
    4 E' 479 480 1.002 49 136
CF3 Trifluoromethyl radical 1 A1 1100 1089 0.990 50 137
    2 A1 706 701 0.993 50 138
    3 E 1282 1260 0.983 50 139
    4 E 509 509 0.998 50 140
NF3 Nitrogen trifluoride 1 A1 1026 1032 1.006 51 141
    2 A1 648 647 0.999 51 142
    3 E 905 907 1.002 51 143
    4 E 491 492 1.003 51 144
PF3 Phosphorus trifluoride 1 A1 889 892 1.004 52 145
    2 A1 478 487 1.020 52 146
    3 E 864 860 0.995 52 147
    4 E 340 344 1.011 52 148
PCl3 Phosphorus trichloride 1 A1 516 504 0.977 53 149
    2 A1 257 252 0.981 53 150
    3 E 508 482 0.949 53 151
    4 E 185 198 1.068 53 152
CH4 Methane 1 A1 3039 2917 0.960 54 153
    2 E 1572 1534 0.976 54 154
    3 T2 3163 3019 0.955 54 155
    4 T2 1343 1306 0.972 54 156
CH2NH Methanimine 1 A' 3438 3263 0.949 55 157
    2 A' 3153 3024 0.959 55 158
    3 A' 3050 2914 0.956 55 159
    4 A' 1660 1638 0.987 55 160
    5 A' 1477 1452 0.983 55 161
    6 A' 1380 1344 0.974 55 162
    7 A' 1069 1058 0.990 55 163
    8 A" 1165 1127 0.967 55 164
    9 A" 1081 1061 0.982 55 165
HNO3 Nitric acid 1 A' 3730 3550 0.952 56 166
    2 A' 1771 1708 0.965 56 167
    3 A' 1328 1331 1.002 56 168
    4 A' 1286 1325 1.030 56 169
    5 A' 857 879 1.025 56 170
    6 A' 631 647 1.025 56 171
    7 A' 569 579 1.017 56 172
    8 A" 759 762 1.004 56 173
    9 A" 486 456 0.938 56 174
C3O2 Carbon suboxide 1 Σg 2124 2196 1.034 57 175
    2 Σg 742 786 1.060 57 176
    3 Σu 2368 2258 0.954 57 177
    4 Σu 1527 1573 1.030 57 178
    5 Πg 557 573 1.029 57 179
    6 Πu 508 550 1.082 57 180
    7 Πu 52 61 1.171 57 181
CH3F Methyl fluoride 1 A1 3047 2930 0.962 58 182
    2 A1 1498 1464 0.977 58 183
    3 A1 1081 1049 0.970 58 184
    4 E 3138 3006 0.958 58 185
    5 E 1507 1467 0.973 58 186
    6 E 1205 1182 0.981 58 187
CHF3 Methane, trifluoro- 1 A1 3162 3036 0.960 59 188
    2 A1 1148 1117 0.973 59 189
    3 A1 702 700 0.997 59 190
    4 E 1414 1372 0.970 59 191
    5 E 1185 1152 0.972 59 192
    6 E 509 507 0.995 59 193
CF4 Carbon tetrafluoride 1 A1 908 909 1.001 60 194
    2 E 435 435 1.000 60 195
    3 T2 1302 1280 0.983 60 196
    4 T2 632 631 0.998 60 197
SiF4 Silicon tetrafluoride 1 A1 783 800 1.021 61 198
    2 E 257 268 1.041 61 199
    3 T2 1026 1032 1.006 61 200
    4 T2 381 389 1.022 61 201
C2H4 Ethylene 1 Ag 3162 3026 0.957 62 202
    2 Ag 1666 1623 0.974 62 203
    3 Ag 1368 1342 0.981 62 204
    4 Au 1054 1023 0.970 62 205
    5 B1u 3143 2989 0.951 62 206
    6 B1u 1477 1444 0.978 62 207
    7 B2g 942 940 0.997 62 208
    8 B2u 3253 3105 0.954 62 209
    9 B2u 819 826 1.008 62 210
    10 B3g 3226 3086 0.957 62 211
    11 B3g 1240 1217 0.982 62 212
    12 B3u 969 949 0.980 62 213
C4H2 Diacetylene 1 Σg 3455 3293 0.953 63 214
    2 Σg 2175 2184 1.004 63 215
    3 Σg 884 874 0.989 63 216
    4 Σu 3452 3329 0.964 63 217
    5 Σu 1995 2020 1.013 63 218
    6 Πg 609 627 1.030 63 219
    7 Πg 475 482 1.016 63 220
    8 Πu 616 630 1.023 63 221
    9 Πu 227 231 1.018 63 222
N2H4 Hydrazine 1 A 3574 3398 0.951 64 223
    2 A 3474 3329 0.958 64 224
    3 A 1688 1642 0.973 64 225
    4 A 1345 1275 0.948 64 226
    5 A 1125 1076 0.957 64 227
    6 A 852 780 0.915 64 228
    7 A 399 377 0.945 64 229
    8 B 3579 3350 0.936 64 230
    9 B 3464 3314 0.957 64 231
    10 B 1674 1628 0.972 64 232
    11 B 1312 1275 0.972 64 233
    12 B 1046 966 0.924 64 234
C4N2 2-Butynedinitrile 1 Σg 2229 2290 1.027 65 235
    2 Σg 2022 2119 1.048 65 236
    3 Σg 590 692 1.172 65 237
    4 Σu 2141 2241 1.047 65 238
    5 Σu 1136 1154 1.016 65 239
    6 Πg 501 504 1.005 65 240
    7 Πg 266 263 0.990 65 241
    8 Πu 476 472 0.992 65 242
    9 Πu 110 107 0.977 65 243
C2H6 Ethane 1 A1g 3043 2954 0.971 66 244
    2 A1g 1425 1388 0.974 66 245
    3 A1g 1014 995 0.981 66 246
    4 A1u 311 289 0.929 66 247
    5 A2u 3042 2896 0.952 66 248
    6 A2u 1405 1379 0.981 66 249
    7 Eg 3105 2969 0.956 66 250
    8 Eg 1512 1468 0.971 66 251
    9 Eg 1224 1190 0.972 66 252
    10 Eu 3127 2985 0.954 66 253
    11 Eu 1513 1469 0.971 66 254
    12 Eu 821 822 1.002 66 255
C3H6 Cyclopropane 1 A1' 3159 3038 0.962 67 256
    2 A1' 1525 1479 0.970 67 257
    3 A1' 1214 1188 0.979 67 258
    4 A1" 1161 1126 0.970 67 259
    5 A2' 1085 1070 0.986 67 260
    6 A2" 3254 3103 0.954 67 261
    7 A2" 856 854 0.997 67 262
    8 E' 3149 3025 0.961 67 263
    9 E' 1476 1438 0.974 67 264
    10 E' 1057 1029 0.974 67 265
    11 E' 891 866 0.972 67 266
    12 E" 3235 3082 0.953 67 267
    13 E" 1216 1188 0.977 67 268
    14 E" 739 739 1.000 67 269
CH3CH2OH Ethanol 1 A' 3843 3653 0.951 68 270
    2 A' 3130 2984 0.953 68 271
    3 A' 3047 2939 0.965 68 272
    4 A' 3002 2900 0.966 68 273
    5 A' 1536 1490 0.970 68 274
    6 A' 1508 1464 0.971 68 275
    7 A' 1464 1412 0.965 68 276
    8 A' 1401 1371 0.979 68 277
    9 A' 1280 1256 0.981 68 278
    10 A' 1115 1091 0.978 68 279
    11 A' 1048 1028 0.980 68 280
    12 A' 906 888 0.980 68 281
    13 A' 411 417 1.012 68 282
    14 A" 3135 2991 0.954 68 283
    15 A" 3038 2910 0.958 68 284
    16 A" 1490 1446 0.971 68 285
    17 A" 1304 1275 0.978 68 286
    18 A" 1184 1161 0.980 68 287
    19 A" 818 812 0.993 68 288
    20 A" 283     68 289
    21 A" 237     68 290
CH3CH2SH ethanethiol 1 A' 3124 2966 0.949 69 291
    2 A' 3069 2872 0.936 69 292
    3 A' 3043 2872 0.944 69 293
    4 A' 2716 2580 0.950 69 294
    5 A' 1509 1453 0.963 69 295
    6 A' 1494 1453 0.972 69 296
    7 A' 1410 1385 0.982 69 297
    8 A' 1299 1309 1.008 69 298
    9 A' 1114 1097 0.985 69 299
    10 A' 1001 978 0.977 69 300
    11 A' 858 870 1.014 69 301
    12 A' 686 660 0.962 69 302
    13 A' 301 332 1.101 69 303
    14 A" 3135 2966 0.946 69 304
    15 A" 3113 2930 0.941 69 305
    16 A" 1500 1453 0.969 69 306
    17 A" 1270 1269 0.999 69 307
    18 A" 1045 1049 1.004 69 308
    19 A" 788 745 0.945 69 309

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.

40 140 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