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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at MP2/6-31+G**
Scale factor How many Source
Molecules Vibrations
0.941 ± 0.031 270 2689 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH4 Methane 1 A1 3120 2917 0.935 1 1
    2 E 1600 1534 0.959 1 2
    3 T2 3265 3019 0.925 1 3
    4 T2 1395 1306 0.936 1 4
CS2 Carbon disulfide 1 Σg 683 658 0.963 2 5
    2 Σu 1629 1535 0.942 2 6
    3 Πu 381 397 1.041 2 7
C2N2 Cyanogen 1 Σg 2244 2330 1.038 3 8
    2 Σg 863 846 0.980 3 9
    3 Σu 2053 2158 1.051 3 10
    4 Πg 459 503 1.095 3 11
    5 Πu 226 234 1.038 3 12
OCS Carbonyl sulfide 1 Σ 2082 2062 0.991 4 13
    2 Σ 899 859 0.955 4 14
    3 Π 483 520 1.077 4 15
C8H8 cubane 1 A1g 3211 2995 0.933 5 16
    2 A1g 1039 1002 0.965 5 17
    3 A2u 3174 2978 0.938 5 18
    4 A2u 974 839 0.862 5 19
    5 Eg 1143 1083 0.948 5 20
    6 Eg 939 912 0.971 5 21
    7 Eu 1089 1151 1.056 5 22
    8 Eu 574 617 1.074 5 23
    9 T1g 1164 1130 0.971 5 24
    10 T1u 3193 2978 0.933 5 25
    11 T1u 1292 1230 0.952 5 26
    12 T1u 880 853 0.969 5 27
    13 T2g 3185 2970 0.933 5 28
    14 T2g 1217 1182 0.971 5 29
    15 T2g 833 821 0.986 5 30
    16 T2g 639 665 1.041 5 31
    17 T2u 1082 1036 0.957 5 32
    18 T2u 849 829 0.977 5 33
CO2 Carbon dioxide 1 Σg 1319 1333 1.011 6 34
    2 Σu 2413 2349 0.973 6 35
    3 Πu 636 667 1.049 6 36
H2 Hydrogen diatomic 1 Σg 4609 4401 0.955 7 37
CN Cyano radical 1 Σ 2857 2069 0.724 8 38
CF3 Trifluoromethyl radical 1 A1 1095 1089 0.994 9 39
    2 A1 693 701 1.011 9 40
    3 E 1260 1260 1.000 9 41
    4 E 497 509 1.023 9 42
CS carbon monosulfide 1 Σ 1316 1285 0.977 10 43
CH Methylidyne 1 Σ 2985 2861 0.958 11 44
OH Hydroxyl radical 1 Σ 3823 3738 0.978 12 45
CF Fluoromethylidyne 1 Σ 1278 1308 1.024 13 46
CCl carbon monochloride 1 Σ 906 877 0.968 14 47
HCP HCP 1 Σ 3416 3217 0.942 15 48
    2 Σ 1247 1278 1.025 15 49
    3 Π 672 674 1.004 15 50
CH3CN Acetonitrile 1 A1 3143 2954 0.940 16 51
    2 A1 2218 2267 1.022 16 52
    3 A1 1455 1385 0.952 16 53
    4 A1 939 920 0.980 16 54
    5 E 3245 3009 0.927 16 55
    6 E 1522 1448 0.951 16 56
    7 E 1082 1041 0.962 16 57
    8 E 334 362 1.084 16 58
SiO2 silicon dioxide 2 Σu 1412 1416 1.003 17 59
    3 Πu 215 273 1.268 17 60
HCl Hydrogen chloride 1 Σ 3112 2991 0.961 18 61
HCN Hydrogen cyanide 1 Σ 3514 3312 0.943 19 62
    2 Σ 2029 2089 1.030 19 63
    3 Π 695 712 1.024 19 64
HF Hydrogen fluoride 1 Σ 4116 4138 1.006 20 65
CH3Cl Methyl chloride 1 A1 3161 2966 0.938 21 66
    2 A1 1458 1355 0.929 21 67
    3 A1 782 732 0.937 21 68
    4 E 3278 3042 0.928 21 69
    5 E 1525 1455 0.954 21 70
    6 E 1074 1015 0.945 21 71
CH3CCl3 Ethane, 1,1,1-trichloro- 1 A1 3140 2951 0.940 22 72
    2 A1 1465 1386 0.946 22 73
    3 A1 1129 1075 0.952 22 74
    4 A1 547 526 0.961 22 75
    5 A1 364 344 0.946 22 76
    6 A2 332 214 0.644 22 77
    7 E 3251 3014 0.927 22 78
    8 E 1519 1457 0.959 22 79
    9 E 1143 1088 0.952 22 80
    10 E 769 724 0.941 22 81
    11 E 361 351 0.973 22 82
    12 E 251 239 0.951 22 83
C6H6 Benzene 1 A1g 3278 3062 0.934 23 84
    2 A1g 1020 992 0.973 23 85
    3 A2g 1392 1326 0.953 23 86
    4 A2u 675 673 0.997 23 87
    5 B1u 3243 3068 0.946 23 88
    6 B1u 1017 1010 0.993 23 89
    7 B2g 879 995 1.132 23 90
    8 B2g 292 703 2.411 23 91
    9 B2u 1465 1310 0.894 23 92
    10 B2u 1195 1150 0.962 23 93
    11 E1g 837 849 1.014 23 94
    12 E1u 3268 3063 0.937 23 95
    13 E1u 1531 1486 0.971 23 96
    14 E1u 1075 1038 0.966 23 97
    15 E2g 3253 3047 0.937 23 98
    16 E2g 1662 1596 0.960 23 99
    17 E2g 1218 1178 0.967 23 100
    18 E2g 616 606 0.984 23 101
    19 E2u 897 975 1.087 23 102
    20 E2u 377 410 1.087 23 103
CH3OH Methyl alcohol 1 A' 3897 3681 0.945 24 104
    2 A' 3249 3000 0.923 24 105
    3 A' 3102 2844 0.917 24 106
    4 A' 1562 1477 0.946 24 107
    5 A' 1523 1455 0.956 24 108
    6 A' 1377 1345 0.977 24 109
    7 A' 1090 1060 0.973 24 110
    8 A' 1065 1033 0.970 24 111
    9 A" 3180 2960 0.931 24 112
    10 A" 1549 1477 0.953 24 113
    11 A" 1199 1165 0.972 24 114
    12 A" 326 200 0.614 24 115
N2 Nitrogen diatomic 1 Σg 2173 2359 1.085 25 116
F2 Fluorine diatomic 1 Σg 963 917 0.952 26 117
Cl2 Chlorine diatomic 1 Σg 542 560 1.033 27 118
CCl4 Carbon tetrachloride 1 A1 478 459 0.961 28 119
    2 E 225 217 0.963 28 120
    3 T2 826 776 0.939 28 121
    4 T2 333 314 0.943 28 122
ClCN chlorocyanogen 1 Σ 2141 2216 1.035 29 123
    2 Σ 753 744 0.988 29 124
    3 Π 326 378 1.158 29 125
PH3 Phosphine 1 A1 2528 2323 0.919 30 126
    2 A1 1074 992 0.924 30 127
    3 E 2543 2328 0.915 30 128
    4 E 1181 1118 0.947 30 129
SiH4 Silane 1 A1 2343 2187 0.933 31 130
    2 E 1019 975 0.957 31 131
    3 T2 2352 2191 0.932 31 132
    4 T2 975 914 0.937 31 133
N2O Nitrous oxide 1 Σ 2218 2224 1.003 32 134
    2 Σ 1280 1285 1.004 32 135
    3 Π 551 589 1.070 32 136
C3O2 Carbon suboxide 1 Σg 2223 2196 0.988 33 137
    2 Σg 773 786 1.017 33 138
    3 Σu 2456 2258 0.919 33 139
    4 Σu 1598 1573 0.984 33 140
    5 Πg 567 573 1.010 33 141
    6 Πu 583 550 0.944 33 142
    7 Πu 136 61 0.449 33 143
C5H12 Propane, 2,2-dimethyl- 1 A1 3101 2909 0.938 34 144
    2 A1 1473 1381 0.938 34 145
    3 A1 755 733 0.971 34 146
    4 A2 197 198 1.005 34 147
    5 E 3189 2955 0.927 34 148
    6 E 1528 1451 0.949 34 149
    7 E 1113 999 0.898 34 150
    8 E 338 335 0.992 34 151
    9 T1 3188 2975 0.933 34 152
    10 T1 1521 1461 0.961 34 153
    11 T1 981 932 0.950 34 154
    12 T1 283 203 0.717 34 155
    13 T2 3194 2959 0.926 34 156
    14 T2 3093 2876 0.930 34 157
    15 T2 1557 1475 0.947 34 158
    16 T2 1434 1372 0.957 34 159
    17 T2 1320 1256 0.952 34 160
    18 T2 969 925 0.955 34 161
    19 T2 423 418 0.988 34 162
SiO Silicon monoxide 1 Σ 1159 1242 1.071 35 163
SiF silicon monofluoride 1 Σ 816 857 1.050 36 164
C2 Carbon diatomic 1 Σg 1893 1855 0.980 37 165
CH3CF3 Ethane, 1,1,1-trifluoro- 1 A1 3158 2974 0.942 38 166
    2 A1 1482 1412 0.953 38 167
    3 A1 1323 1278 0.966 38 168
    4 A1 833 828 0.994 38 169
    5 A1 598 606 1.014 38 170
    6 A2 253 225 0.889 38 171
    7 E 3271 3042 0.930 38 172
    8 E 1532 1450 0.946 38 173
    9 E 1253 1230 0.982 38 174
    10 E 996 964 0.968 38 175
    11 E 530 540 1.018 38 176
    12 E 365 365 0.999 38 177
P2 Phosphorus diatomic 1 Σg 714 781 1.094 39 178
CF3CN Acetonitrile, trifluoro- 1 A1 2196 2275 1.036 40 179
    2 A1 1258 1227 0.975 40 180
    3 A1 804 802 0.997 40 181
    4 A1 520 522 1.003 40 182
    5 E 1212 1214 1.001 40 183
    6 E 614 618 1.006 40 184
    7 E 452 463 1.025 40 185
    8 E 178 196 1.102 40 186
BS boron sulfide 1 Σ 1223 1180 0.965 41 187
AlS Aluminum sulfide 1 Σ 703 617 0.878 42 188
CP Carbon monophosphide 1 Σ 1210 1240 1.024 43 189
SiS silicon monosulfide 1 Σ 753 750 0.996 44 190
BO boron monoxide 1 Σ 1903 1885 0.991 45 191
C3H3N3 1,3,5-Triazine 1 A1' 3279 3042 0.928 46 192
    2 A1' 1144 1132 0.990 46 193
    3 A1' 1014 992 0.979 46 194
    4 A2' 1423 1278 0.898 46 195
    5 A2' 1254 1068 0.852 46 196
    6 A2" 909 925 1.018 46 197
    7 A2" 753 737 0.979 46 198
    8 E' 3275 3056 0.933 46 199
    9 E' 1611 1555 0.965 46 200
    10 E' 1463 1410 0.964 46 201
    11 E' 1205 1176 0.976 46 202
    12 E' 687 657 0.957 46 203
    13 E" 1015 830 0.818 46 204
    14 E" 345 340 0.986 46 205
AlCl Aluminum monochloride 1 Σ 491 482 0.982 47 206
AlF Aluminum monofluoride 1 Σ 765 802 1.049 48 207
BH Boron monohydride 1 Σ 2484 2367 0.953 49 208
NH Imidogen 1 Σ 3420 3283 0.960 50 209
    1 Σ 3451 3314 0.960 50 210
SiH Silylidyne 1 Σ 2137 2043 0.956 51 211
SO Sulfur monoxide 1 Σ 1097 1151 1.049 52 212
    1 Σ 960 1069 1.113 52 213
SH Mercapto radical 1 Σ 2812 2696 0.959 53 214
SiCl Clorosilylidyne 1 Σ 539 536 0.994 54 215
NF nitrogen fluoride 1 Σ 1135 1141 1.005 55 216
PH phosphorus monohydride 1 Σ 2472 2364 0.956 56 217
    1 Σ 2497 2415 0.967 56 218
AlH aluminum monohydride 1 Σ 1755 1682 0.958 57 219
CH3F Methyl fluoride 1 A1 3145 2930 0.932 58 220
    2 A1 1524 1464 0.960 58 221
    3 A1 1055 1049 0.995 58 222
    4 E 3262 3006 0.922 58 223
    5 E 1551 1467 0.946 58 224
    6 E 1213 1182 0.975 58 225
ClO Monochlorine monoxide 1 Σ 845 854 1.010 59 226
SCl sulfur monochloride 1 Σ 570 575 1.009 60 227
PF phosphorus monofluoride 1 Σ 811 847 1.044 61 228
SF Monosulfur monofluoride 1 Σ 817 838 1.026 62 229
PCl phosphorus chloride 1 Σ 546 577 1.058 63 230
PN Phosphorus mononitride 1 Σ 1159 1337 1.154 64 231
BCl boron monochloride 1 Σ 888 840 0.946 65 232
HBO Boron hydride oxide 1 Σ 2976 2850 0.958 66 233
    2 Σ 1803 1826 1.012 66 234
    3 Π 770 756 0.983 66 235
CO Carbon monoxide 1 Σ 2107 2170 1.030 67 236
S2 Sulfur diatomic 1 Σg 695 726 1.044 68 237
CH3SiH3 methyl silane 1 A1 3123 2898 0.928 69 238
    2 A1 2325 2166 0.932 69 239
    3 A1 1352 1260 0.932 69 240
    4 A1 992 940 0.947 69 241
    5 A1 715 700 0.978 69 242
    6 A2 206 187 0.907 69 243
    7 E 3226 2982 0.924 69 244
    8 E 2328 2169 0.932 69 245
    9 E 1501 1403 0.935 69 246
    10 E 1008 980 0.972 69 247
    11 E 921 868 0.942 69 248
    12 E 532 540 1.016 69 249
C6H14 Hexane 1 Ag 3205 2966 0.926 70 250
    2 Ag 3110 2877 0.925 70 251
    3 Ag 3103 2863 0.923 70 252
    4 Ag 3085 2852 0.925 70 253
    5 Ag 1549 1460 0.942 70 254
    6 Ag 1536 1460 0.951 70 255
    7 Ag 1528 1440 0.943 70 256
    8 Ag 1454 1397 0.960 70 257
    9 Ag 1443 1366 0.946 70 258
    10 Ag 1367 1305 0.955 70 259
    11 Ag 1192 1140 0.956 70 260
    12 Ag 1116 1065 0.954 70 261
    13 Ag 1055 1007 0.954 70 262
    14 Ag 931 901 0.967 70 263
    15 Ag 375 371 0.988 70 264
    16 Ag 302 305 1.009 70 265
    17 Au 3203 2967 0.926 70 266
    18 Au 3165 2936 0.928 70 267
    19 Au 3140 2920 0.930 70 268
    20 Au 1543 1460 0.946 70 269
    21 Au 1359 1303 0.959 70 270
    22 Au 1283 1222 0.952 70 271
    23 Au 1029 1010 0.981 70 272
    24 Au 827 824 0.996 70 273
    25 Au 743 726 0.978 70 274
    26 Au 259 216 0.833 70 275
    27 Au 100 94 0.944 70 276
    28 Au 72 61 0.851 70 277
    29 Bg 3203 2966 0.926 70 278
    30 Bg 3157 2908 0.921 70 279
    31 Bg 3128 2908 0.930 70 280
    32 Bg 1544 1460 0.946 70 281
    33 Bg 1349 1305 0.967 70 282
    34 Bg 1334 1283 0.962 70 283
    35 Bg 1242 1168 0.941 70 284
    36 Bg 927 894 0.964 70 285
    37 Bg 762 740 0.971 70 286
    38 Bg 248 208 0.839 70 287
    39 Bg 146 125 0.855 70 288
    40 Bu 3205 2967 0.926 70 289
    41 Bu 3110 2884 0.927 70 290
    42 Bu 3105 2867 0.923 70 291
    43 Bu 3089 2851 0.923 70 292
    44 Bu 1554 1476 0.950 70 293
    45 Bu 1542 1465 0.950 70 294
    46 Bu 1529 1452 0.950 70 295
    47 Bu 1454 1387 0.954 70 296
    48 Bu 1423 1375 0.966 70 297
    49 Bu 1292 1249 0.966 70 298
    50 Bu 1111 1061 0.955 70 299
    51 Bu 1091 1035 0.948 70 300
    52 Bu 920 888 0.965 70 301
    53 Bu 474 470 0.991 70 302
    54 Bu 132 139 1.050 70 303
BeO beryllium oxide 1 Σ 1379 1457 1.057 71 304
C5H12 Pentane 1 A1 3206 2973 0.927 72 305
    2 A1 3110 2892 0.930 72 306
    3 A1 3106 2866 0.923 72 307
    4 A1 3086 2866 0.929 72 308
    5 A1 1554 1480 0.952 72 309
    6 A1 1540 1463 0.950 72 310
    7 A1 1530 1450 0.948 72 311
    8 A1 1456 1379 0.947 72 312
    9 A1 1400 1346 0.961 72 313
    10 A1 1196 1144 0.956 72 314
    11 A1 1089 1036 0.952 72 315
    12 A1 900 867 0.963 72 316
    13 A1 408 401 0.983 72 317
    14 A1 181 179 0.991 72 318
    15 A2 3203 2967 0.926 72 319
    16 A2 3152 2908 0.923 72 320
    17 A2 1544 1462 0.947 72 321
    18 A2 1353 1346 0.995 72 322
    19 A2 1298 1269 0.978 72 323
    20 A2 1011 993 0.982 72 324
    21 A2 784 766 0.977 72 325
    22 A2 260 210 0.807 72 326
    23 A2 103 131 1.267 72 327
    24 B1 3203 2965 0.926 72 328
    25 B1 3165 2930 0.926 72 329
    26 B1 3131 2930 0.936 72 330
    27 B1 1544 1469 0.952 72 331
    28 B1 1351 1303 0.964 72 332
    29 B1 1244 1170 0.941 72 333
    30 B1 887 858 0.968 72 334
    31 B1 746 727 0.975 72 335
    32 B1 249 215 0.863 72 336
    33 B1 116 88 0.760 72 337
    34 B2 3205 2965 0.925 72 338
    35 B2 3110 2879 0.926 72 339
    36 B2 3101 2866 0.924 72 340
    37 B2 1548 1476 0.953 72 341
    38 B2 1532 1456 0.950 72 342
    39 B2 1453 1389 0.956 72 343
    40 B2 1443 1379 0.955 72 344
    41 B2 1315 1269 0.965 72 345
    42 B2 1120 1073 0.958 72 346
    43 B2 1073 1024 0.955 72 347
    44 B2 958 910 0.950 72 348
    45 B2 404 406 1.005 72 349
MgO magnesium oxide 1 Σ 997 785 0.788 73 350
NaOH sodium hydroxide 1 Σ 4003 3637 0.909 74 351
    2 Σ 545 540 0.992 74 352
    3 Π 317 300 0.945 74 353
CF4 Carbon tetrafluoride 1 A1 898 909 1.012 75 354
    2 E 425 435 1.024 75 355
    3 T2 1284 1280 0.997 75 356
    4 T2 617 631 1.023 75 357
SF6 Sulfur Hexafluoride 1 A1g 735 774 1.052 76 358
    2 Eg 631 642 1.017 76 359
    3 T1u 943 948 1.005 76 360
    4 T1u 575 616 1.071 76 361
    5 T2g 484 525 1.086 76 362
    6 T2u 320 347 1.083 76 363
CH3CHClCH3 Propane, 2-chloro- 1 A' 3233 3005 0.929 77 364
    2 A' 3216 2955 0.919 77 365
    3 A' 3169 2927 0.924 77 366
    4 A' 3120 2878 0.922 77 367
    5 A' 1548 1472 0.951 77 368
    6 A' 1536 1454 0.946 77 369
    7 A' 1466 1390 0.948 77 370
    8 A' 1348 1270 0.942 77 371
    9 A' 1224 1163 0.950 77 372
    10 A' 1120 1065 0.951 77 373
    11 A' 936 888 0.948 77 374
    12 A' 673 633 0.941 77 375
    13 A' 435 418 0.961 77 376
    14 A' 348 336 0.966 77 377
    15 A' 286 253 0.886 77 378
    16 A" 3231 2997 0.928 77 379
    17 A" 3211 2985 0.930 77 380
    18 A" 3117 2947 0.945 77 381
    19 A" 1528 1472 0.963 77 382
    20 A" 1524 1454 0.954 77 383
    21 A" 1450 1377 0.950 77 384
    22 A" 1389 1334 0.960 77 385
    23 A" 1188 1123 0.946 77 386
    24 A" 983 972 0.988 77 387
    25 A" 962 936 0.973 77 388
    26 A" 334 317 0.950 77 389
    27 A" 253 276 1.093 77 390
CH Methylidyne 1 Σ 3293 3145 0.955 78 391
LiCl lithium chloride 1 Σ 629 643 1.023 79 392
LiH Lithium Hydride 1 Σ 1416 1405 0.993 80 393
ClFO3 Perchloryl fluoride 1 A1 1084 1061 0.978 81 394
    2 A1 646 715 1.107 81 395
    3 A1 483 549 1.136 81 396
    4 E 1334 1315 0.986 81 397
    5 E 536 589 1.098 81 398
    6 E 346 405 1.170 81 399
NaH sodium hydride 1 Σ 1191 1172 0.984 82 400
NaCl Sodium Chloride 1 Σ 363 365 1.006 83 401
PF5 Phosphorus pentafluoride 1 A1' 778 816 1.049 84 402
    2 A1' 644 648 1.006 84 403
    3 A2" 959 947 0.988 84 404
    4 A2" 540 575 1.065 84 405
    5 E' 1005 1024 1.019 84 406
    6 E' 503 533 1.060 84 407
    7 E' 163 174 1.068 84 408
    8 E" 477 520 1.089 84 409
NaF sodium fluoride 1 Σ 511 536 1.049 85 410
MgH2 magnesium dihydride 2 Σu 1658 1572 0.948 86 411
    3 Πu 456 440 0.964 86 412
ClF Chlorine monofluoride 1 Σ 779 783 1.006 87 413
Cl3PO Phosphoryl chloride 1 A1 1307 1322 1.012 88 414
    2 A1 488 481 0.985 88 415
    3 A1 272 266 0.978 88 416
    4 E 606 590 0.973 88 417
    5 E 333 333 0.999 88 418
    6 E 189 187 0.987 88 419
SiCl4 Silane, tetrachloro- 1 A1 433 424 0.979 89 420
    2 E 149 150 1.006 89 421
    3 T2 641 621 0.969 89 422
    4 T2 226 221 0.979 89 423
PCl5 Phosphorus pentachloride 1 A1' 400 395 0.987 90 424
    2 A1' 290 370 1.276 90 425
    3 A2" 464 465 1.002 90 426
    4 A2" 311 299 0.961 90 427
    5 E' 588 592 1.007 90 428
    6 E' 276 273 0.991 90 429
    7 E' 95 100 1.055 90 430
    8 E" 267 261 0.979 90 431
MgS magnesium sulfide 1 Σ 556 529 0.951 91 432
SiN Silicon nitride 1 Σ 1478 1151 0.779 92 433
LiO lithium oxide 1 Σ 782 815 1.042 93 434
P4 Phosphorus tetramer 1 A1 626 601 0.960 94 435
    2 E 362 361 0.996 94 436
    3 T2 471 467 0.991 94 437
NaO sodium monoxide 1 Σ 461 492 1.068 95 438
Si2 Silicon diatomic 1 Σg 553 511 0.924 96 439
BeS beryllium sulfide 1 Σ 1020 998 0.979 97 440
B2O2 Diboron dioxide 1 Σg 2049 2060 1.006 98 441
    2 Σg 619 585 0.945 98 442
    3 Σu 1871 1898 1.014 98 443
    4 Πg 498 410 0.824 98 444
    5 Πu 215 213 0.991 98 445
BeCl beryllium chloride 1 Σ 881 847 0.961 99 446
MgH magnesium monohydride 1 Σ 1545 1493 0.966 100 447
HBS hydrogen boron sulfide 1 Σ 2915 2736 0.938 101 448
    2 Σ 1217 1172 0.963 101 449
MgF Magnesium monofluoride 1 Σ 682 712 1.043 102 450
MgCl magnesium monochloride 1 Σ 465 462 0.993 103 451
PCl3 Phosphorus trichloride 1 A1 522 504 0.966 104 452
    2 A1 268 252 0.940 104 453
    3 E 518 482 0.931 104 454
    4 E 186 198 1.066 104 455
SiF4 Silicon tetrafluoride 1 A1 771 800 1.038 105 456
    2 E 252 268 1.062 105 457
    3 T2 1007 1032 1.025 105 458
    4 T2 376 389 1.034 105 459
AlF3 Aluminum trifluoride 1 A1' 681 690 1.014 106 460
    2 A2" 298 297 0.997 106 461
    3 E' 946 935 0.988 106 462
    4 E' 243 263 1.082 106 463
LiF lithium fluoride 1 Σ 864 911 1.053 107 464
Li2 Lithium diatomic 1 Σg 339 351 1.038 108 465
Na2 Sodium diatomic 1 Σg 158 159 1.004 109 466
BeF Beryllium monofluoride 1 Σ 1207 1247 1.033 110 467
BeH2 beryllium dihydride 2 Σu 2318 2159 0.932 111 468
    3 Πu 731 698 0.955 111 469
BeH beryllium monohydride 1 Σ 2152 2061 0.958 112 470

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.

250
200
150
100
50
0
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