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

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