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

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