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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2=FULL/aug-cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.049 143 357 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4460 4401 0.987 1 1
LiH Lithium Hydride 1 Σ 1495 1405 0.940 2 2
Li2 Lithium diatomic 1 Σg 332 351 1.058 3 3
NaH sodium hydride 1 Σ 1177 1172 0.996 4 4
Na2 Sodium diatomic 1 Σg 156 159 1.022 5 5
BeH beryllium monohydride 1 Σ 2089 2061 0.987 6 6
MgH magnesium monohydride 1 Σ 1506 1493 0.991 7 7
BH Boron monohydride 1 Σ 2415 2367 0.980 8 8
AlH aluminum monohydride 1 Σ 1684 1682 0.999 9 9
CH Methylidyne 1 Σ 2935 2861 0.975 10 10
C2 Carbon diatomic 1 Σg 1865 1855 0.995 11 11
SiH Silylidyne 1 Σ 2077 2043 0.983 12 12
Si2 Silicon diatomic 1 Σg 505 511 1.012 13 13
NH Imidogen 1 Σ 3357 3283 0.978 14 14
    1 Σ 3383 3314 0.980 14 15
CN Cyano radical 1 Σ 2843 2069 0.728 15 16
N2 Nitrogen diatomic 1 Σg 2162 2359 1.091 16 17
SiN Silicon nitride 1 Σ 1406 1151 0.819 17 18
PH phosphorus monohydride 1 Σ 2415 2364 0.979 18 19
    1 Σ 2446 2415 0.988 18 20
CP Carbon monophosphide 1 Σ 1202 1240 1.032 19 21
PN Phosphorus mononitride 1 Σ 1124 1337 1.190 20 22
P2 Phosphorus diatomic 1 Σg 705 781 1.108 21 23
OH Hydroxyl radical 1 Σ 3768 3738 0.992 22 24
LiO lithium oxide 1 Σ 844 815 0.965 23 25
BeO beryllium oxide 1 Σ 1340 1457 1.088 24 26
BO boron monoxide 1 Σ 1852 1885 1.018 25 27
CO Carbon monoxide 1 Σ 2076 2170 1.045 26 28
NaO sodium monoxide 1 Σ 479 492 1.027 27 29
MgO magnesium oxide 1 Σ 1001 785 0.785 28 30
SiO Silicon monoxide 1 Σ 1109 1242 1.119 29 31
HS Mercapto radical 1 Σ 2751 2696 0.980 30 32
BeS beryllium sulfide 1 Σ 976 998 1.023 31 33
BS boron sulfide 1 Σ 1191 1180 0.991 32 34
CS carbon monosulfide 1 Σ 1286 1285 0.999 33 35
SO Sulfur monoxide 1 Σ 1076 1151 1.070 34 36
    1 Σ 937 1069 1.141 34 37
MgS magnesium sulfide 1 Σ 537 529 0.984 35 38
AlS Aluminum sulfide 1 Σ 683 617 0.903 36 39
SiS silicon monosulfide 1 Σ 727 750 1.031 37 40
S2 Sulfur diatomic 1 Σg 683 726 1.063 38 41
HF Hydrogen fluoride 1 Σ 4083 4138 1.014 39 42
LiF lithium fluoride 1 Σ 939 911 0.969 40 43
BeF Beryllium monofluoride 1 Σ 1178 1247 1.059 41 44
CF Fluoromethylidyne 1 Σ 1233 1308 1.060 42 45
NF nitrogen fluoride 1 Σ 1120 1141 1.019 43 46
F2 Fluorine diatomic 1 Σg 935 917 0.981 44 47
NaF sodium fluoride 1 Σ 530 536 1.011 45 48
MgF Magnesium monofluoride 1 Σ 687 712 1.036 46 49
AlF Aluminum monofluoride 1 Σ 741 802 1.083 47 50
SiF silicon monofluoride 1 Σ 795 857 1.078 48 51
PF phosphorus monofluoride 1 Σ 806 847 1.051 49 52
SF Monosulfur monofluoride 1 Σ 819 838 1.023 50 53
HCl Hydrogen chloride 1 Σ 3029 2991 0.988 51 54
LiCl lithium chloride 1 Σ 620 643 1.038 52 55
BeCl beryllium monochloride 1 Σ 822 847 1.030 53 56
BCl boron monochloride 1 Σ 830 840 1.013 54 57
CCl carbon monochloride 1 Σ 877 877 1.000 55 58
ClO Monochlorine monoxide 1 Σ 845 854 1.010 56 59
ClF Chlorine monofluoride 1 Σ 783 783 1.001 57 60
NaCl Sodium Chloride 1 Σ 343 365 1.064 58 61
MgCl magnesium monochloride 1 Σ 444 462 1.040 59 62
AlCl Aluminum monochloride 1 Σ 451 482 1.069 60 63
SiCl Clorosilylidyne 1 Σ 507 536 1.056 61 64
PCl phosphorus chloride 1 Σ 525 551 1.051 62 65
SCl sulfur monochloride 1 Σ 555 577 1.039 63 66
Cl2 Chlorine diatomic 1 Σg 537 560 1.042 64 67
BeH2 beryllium dihydride 2 Σu 2264 2159 0.954 65 68
    3 Πu 733 698 0.953 65 69
MgH2 magnesium dihydride 2 Σu 1619 1572 0.971 66 70
    3 Πu 453 440 0.972 66 71
BH2 boron dihydride 2 A1 1042 954 0.915 67 72
AlH2 aluminum dihydride 1 A1 1884 1770 0.939 68 73
    2 A1 787 760 0.966 68 74
    3 B2 1914 1807 0.944 68 75
SiH2 silicon dihydride 1 A1 2112 1996 0.945 69 76
    2 A1 1048 999 0.954 69 77
    3 B2 2111 1993 0.944 69 78
NH2 Amino radical 1 A1 3420 3219 0.941 70 79
    2 A1 1530 1497 0.979 70 80
    3 B2 3532 3301 0.935 70 81
HCN Hydrogen cyanide 1 Σ 3463 3312 0.956 71 82
    2 Σ 1995 2089 1.047 71 83
    3 Π 709 712 1.004 71 84
HNC hydrogen isocyanide 1 Σ 3802 3653 0.961 72 85
    2 Σ 1992 2029 1.019 72 86
    3 Π 454 477 1.052 72 87
PH2 Phosphino radical 1 A1 2448 2310 0.944 73 88
    2 A1 1138 1102 0.968 73 89
HCP HCP 1 Σ 3363 3217 0.957 74 90
    2 Σ 1226 1278 1.042 74 91
    3 Π 648 674 1.040 74 92
HPO HPO 1 A' 2223 2095 0.942 75 93
    2 A' 1070 1188 1.110 75 94
    3 A' 983 986 1.002 75 95
H2O Water 1 A1 3806 3657 0.961 76 96
    2 A1 1623 1595 0.983 76 97
    3 B2 3940 3756 0.953 76 98
LiOH lithium hydroxide 1 Σ 4001 3688 0.922 77 99
    2 Σ 971 871 0.897 77 100
    3 Π 386 257 0.665 77 101
BeOH beryllium hydroxide 2 A' 1184 1246 1.052 78 102
HBO Boron hydride oxide 1 Σ 2905 2850 0.981 79 103
    2 Σ 1757 1826 1.039 79 104
    3 Π 781 756 0.969 79 105
HCO Formyl radical 1 A' 2754 2434 0.884 80 106
    2 A' 1897 1868 0.985 80 107
    3 A' 1103 1081 0.980 80 108
HNO Nitrosyl hydride 1 A' 3009 2684 0.892 81 109
    2 A' 1570 1565 0.997 81 110
    3 A' 1468 1501 1.022 81 111
HO2 Hydroperoxy radical 1 A' 3645 3436 0.943 82 112
    2 A' 1451 1392 0.959 82 113
    3 A' 1197 1098 0.917 82 114
CO2 Carbon dioxide 1 Σg 1307 1333 1.020 83 115
    2 Σu 2382 2349 0.986 83 116
    3 Πu 656 667 1.016 83 117
N2O Nitrous oxide 1 Σ 2220 2282 1.028 84 118
    2 Σ 1278 1298 1.016 84 119
    3 Π 563 596 1.058 84 120
NaOH sodium hydroxide 1 Σ 3962 3637 0.918 85 121
    2 Σ 581 540 0.929 85 122
    3 Π 341 300 0.879 85 123
SiO2 silicon dioxide 2 Σu 1362 1416 1.040 86 124
    3 Πu 277 273 0.983 86 125
H2S Hydrogen sulfide 1 A1 2762 2615 0.947 87 126
    2 A1 1197 1183 0.988 87 127
    3 B2 2788 2626 0.942 87 128
HBS hydrogen boron sulfide 1 Σ 2854 2736 0.959 88 129
    2 Σ 1189 1172 0.986 88 130
OCS Carbonyl sulfide 1 Σ 2067 2062 0.997 89 131
    2 Σ 883 859 0.973 89 132
    3 Π 516 520 1.008 89 133
SO2 Sulfur dioxide 1 A1 1027 1151 1.121 90 134
    2 A1 465 518 1.113 90 135
    3 B2 1213 1362 1.123 90 136
CS2 Carbon disulfide 1 Σg 672 658 0.979 91 137
    2 Σu 1611 1535 0.953 91 138
    3 Πu 368 397 1.079 91 139
SSO Disulfur monoxide 1 A' 1101 1166 1.060 92 140
    2 A' 648 679 1.047 92 141
    3 A' 355 380 1.072 92 142
HCF Fluoromethylene 1 A' 2888 2643 0.915 93 143
    2 A' 1429 1403 0.982 93 144
    3 A' 1158 1189 1.027 93 145
HOF Hypofluorous acid 1 A' 3748 3537 0.944 94 146
    2 A' 1390 1393 1.002 94 147
    3 A' 936 886 0.947 94 148
CF2 Difluoromethylene 1 A1 1198 1225 1.023 95 149
    2 A1 647 667 1.030 95 150
    3 B2 1066 1114 1.045 95 151
FNO Nitrosyl fluoride 1 A' 1917 1844 0.962 96 152
    2 A' 710 766 1.079 96 153
    3 A' 465 520 1.118 96 154
NF2 Difluoroamino radical 1 A1 1098 1075 0.979 97 155
    2 A1 568 573 1.009 97 156
    3 B2 944 942 0.999 97 157
F2O Difluorine monoxide 1 A1 925 928 1.003 98 158
    2 A1 460 461 1.001 98 159
    3 B2 843 831 0.986 98 160
HOCl hypochlorous acid 1 A' 3750 3609 0.963 99 161
    2 A' 1253 1239 0.989 99 162
    3 A' 743 724 0.975 99 163
ClCN chlorocyanogen 1 Σ 2112 2216 1.049 100 164
    2 Σ 745 744 0.999 100 165
    3 Π 377 378 1.004 100 166
ClNO Nitrosyl chloride 1 A' 1881 1800 0.957 101 167
    2 A' 568 596 1.048 101 168
    3 A' 322 332 1.030 101 169
OClO Chlorine dioxide 1 A1 954 946 0.991 102 170
    2 A1 414 448 1.081 102 171
    3 B2 1033 1110 1.075 102 172
CCl2 dichloromethylene 1 A1 744 730 0.982 103 173
    2 A1 345 335 0.972 103 174
    3 B2 762 758 0.995 103 175
Cl2O Dichlorine monoxide 1 A1 634 639 1.008 104 176
    2 A1 293 296 1.010 104 177
    3 B2 706 686 0.971 104 178
SiCl2 Dichlorosilylene 1 A1 507 522 1.028 105 179
    2 A1 190 201 1.055 105 180
    3 B2 499 509 1.021 105 181
ClS2 Sulfur chloride 1 A' 683 662 0.969 106 182
    2 A' 407 450 1.106 106 183
    3 A' 202 196 0.972 106 184
BH3 boron trihydride 2 A2" 1161 1148 0.988 107 185
    3 E' 2731 2602 0.953 107 186
    4 E' 1223 1197 0.979 107 187
AlH3 aluminum trihydride 1 A1' 1966 1900 0.966 108 188
    2 A2" 735 698 0.950 108 189
    3 E' 1969 1883 0.956 108 190
    4 E' 808 783 0.969 108 191
C2H2 Acetylene 1 Σg 3526 3374 0.957 109 192
    2 Σg 1950 1974 1.013 109 193
    3 Σu 3436 3289 0.957 109 194
    4 Πg 414 612 1.478 109 195
    5 Πu 708 730 1.031 109 196
SiH3 Silyl radical 1 A1 2262 2136 0.945 110 197
    2 A1 790 728 0.921 110 198
    3 E 2298 2185 0.951 110 199
    4 E 956 922 0.965 110 200
NH3 Ammonia 1 A1 3483 3337 0.958 111 201
    2 A1 1047 950 0.908 111 202
    3 E 3639 3444 0.946 111 203
    4 E 1651 1627 0.985 111 204
C2N2 Cyanogen 1 Σg 2223 2330 1.048 112 205
    2 Σg 856 846 0.988 112 206
    3 Σu 2019 2158 1.069 112 207
    4 Πg 507 503 0.991 112 208
    5 Πu 235 234 0.996 112 209
PH3 Phosphine 1 A1 2462 2323 0.944 113 210
    2 A1 1015 992 0.977 113 211
    3 E 2480 2328 0.939 113 212
    4 E 1160 1118 0.964 113 213
P4 Phosphorus tetramer 1 A1 585 601 1.027 114 214
    2 E 342 361 1.055 114 215
    3 T2 434 467 1.075 114 216
H2CO Formaldehyde 1 A1 2980 2782 0.933 115 217
    2 A1 1731 1746 1.008 115 218
    3 A1 1529 1500 0.981 115 219
    4 B1 1190 1167 0.981 115 220
    5 B2 3064 2843 0.928 115 221
    6 B2 1254 1249 0.996 115 222
H2O2 Hydrogen peroxide 1 A 3769 3599 0.955 116 223
    2 A 1414 1402 0.991 116 224
    3 A 881 877 0.995 116 225
    4 A 396 371 0.936 116 226
    5 B 3771 3608 0.957 116 227
    6 B 1310 1266 0.966 116 228
HNCO Isocyanic acid 1 A' 3684 3538 0.960 117 229
    2 A' 2296 2269 0.988 117 230
    3 A' 1281 1327 1.036 117 231
    4 A' 818 777 0.949 117 232
    5 A' 565 577 1.022 117 233
    6 A" 621 656 1.057 117 234
HNO2 Nitrous acid 1 A' 3738 3591 0.961 118 235
    2 A' 1663 1700 1.022 118 236
    3 A' 1281 1263 0.986 118 237
    4 A' 783 790 1.009 118 238
    5 A' 570 596 1.044 118 239
    6 A" 588 543 0.924 118 240
B2O2 Diboron dioxide 1 Σg 2016 2060 1.022 119 241
    2 Σg 611 585 0.957 119 242
    3 Σu 1835 1898 1.034 119 243
    4 Πg 505 410 0.812 119 244
    5 Πu 213 213 1.001 119 245
H2CS Thioformaldehyde 1 A1 3115 2971 0.954 120 246
    2 A1 1490 1456 0.977 120 247
    3 A1 1093 1059 0.969 120 248
    4 B1 1023 990 0.967 120 249
    5 B2 3217 3025 0.940 120 250
    6 B2 1009 991 0.982 120 251
H2S2 Disulfane 1 A 2726 2556 0.938 121 252
    2 A 896 882 0.984 121 253
    3 A 512 515 1.005 121 254
    4 A 433 417 0.963 121 255
    5 B 2729 2559 0.938 121 256
    6 B 889 878 0.988 121 257
SO3 Sulfur trioxide 1 A1' 979 1065 1.088 122 258
    2 A2" 456 498 1.093 122 259
    3 E' 1331 1391 1.045 122 260
    4 E' 472 530 1.123 122 261
BHF2 Difluoroborane 1 A1 2775 2621 0.944 123 262
    2 A1 1109 1164 1.049 123 263
    3 A1 505 542 1.073 123 264
    4 B1 942 924 0.980 123 265
    5 B2 1353 1402 1.036 123 266
CF2O Carbonic difluoride 1 A1 1931 1928 0.998 124 267
    2 A1 934 965 1.033 124 268
    3 A1 564 584 1.036 124 269
    4 B1 768 774 1.008 124 270
    5 B2 1202 1249 1.039 124 271
    6 B2 600 626 1.043 124 272
BF3 Borane, trifluoro- 1 A1' 841 888 1.055 125 273
    2 A2" 710 691 0.974 125 274
    3 E' 1400 1449 1.035 125 275
    4 E' 458 480 1.049 125 276
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1481 1523 1.028 126 277
    2 Ag 1001 1018 1.017 126 278
    3 Ag 600 603 1.004 126 279
    4 Au 358 364 1.017 126 280
    5 Bu 992 991 0.999 126 281
    6 Bu 415 423 1.020 126 282
CF3 Trifluoromethyl radical 1 A1 1071 1089 1.017 127 283
    2 A1 682 701 1.027 127 284
    3 E 1232 1260 1.023 127 285
    4 E 491 509 1.036 127 286
NF3 Nitrogen trifluoride 1 A1 1026 1032 1.006 128 287
    2 A1 646 647 1.002 128 288
    3 E 887 907 1.023 128 289
    4 E 487 492 1.011 128 290
AlF3 Aluminum trifluoride 1 A1' 660 690 1.045 129 291
    2 A2" 292 297 1.017 129 292
    3 E' 917 935 1.020 129 293
    4 E' 244 263 1.080 129 294
PF3 Phosphorus trifluoride 1 A1 859 892 1.038 130 295
    2 A1 433 487 1.124 130 296
    3 E 833 860 1.033 130 297
    4 E 308 344 1.115 130 298
BHCl2 Borane, dichloro- 1 A1 2745 2617 0.953 131 299
    2 A1 743 740 0.996 131 300
    4 B1 794 784 0.987 131 301
    5 B2 1106 1089 0.985 131 302
    6 B2 914 892 0.975 131 303
ClNO2 Nitryl chloride 1 A1 1298 1267 0.976 132 304
    2 A1 754 793 1.052 132 305
    3 A1 316 364 1.150 132 306
    4 B1 643 652 1.014 132 307
    5 B2 1916 1684 0.879 132 308
    6 B2 401 408 1.019 132 309
ClF3 Chlorine trifluoride 1 A1 758 752 0.992 133 310
    2 A1 520 529 1.018 133 311
    3 A1 286 328 1.148 133 312
    4 B1 307 328 1.068 133 313
    5 B2 734 702 0.956 133 314
    6 B2 391 442 1.129 133 315
C2Cl2 dichloroacetylene 1 Σg 2238 2234 0.998 134 316
    2 Σg 477 477 1.001 134 317
    3 Σu 1008 988 0.980 134 318
    4 Πg 156 333 2.138 134 319
    5 Πu 168 172 1.022 134 320
CCl2O Phosgene 1 A1 1798 1827 1.016 135 321
    2 A1 572 567 0.992 135 322
    3 A1 306 285 0.931 135 323
    4 B1 577 580 1.005 135 324
    5 B2 843 849 1.007 135 325
    6 B2 441 440 0.998 135 326
AlF2Cl Aluminum chloride difluoride 1 A1 795 820 1.031 136 327
    2 A1 495 500 1.010 136 328
    3 A1 230 250 1.089 136 329
    4 B1 264 260 0.987 136 330
    5 B2 908 900 0.991 136 331
    6 B2 181 200 1.107 136 332
BCl3 Borane, trichloro- 1 A1' 478 471 0.985 137 333
    2 A2" 457 460 1.006 137 334
    3 E' 976 956 0.979 137 335
    4 E' 256 243 0.950 137 336
AlFCl2 Aluminum dichloride fluoride 1 A1 851 850 0.999 138 337
    2 A1 426 450 1.057 138 338
    3 A1 148 150 1.013 138 339
    4 B1 237 220 0.927 138 340
    5 B2 627 610 0.973 138 341
    6 B2 197 200 1.015 138 342
AlCl3 Aluminum trichloride 1 A1' 377 375 0.994 139 343
    2 A2" 212 183 0.862 139 344
    3 E' 617 595 0.964 139 345
    4 E' 143 150 1.050 139 346
PCl3 Phosphorus trichloride 1 A1 509 504 0.990 140 347
    2 A1 251 252 1.002 140 348
    3 E 492 482 0.979 140 349
    4 E 182 198 1.086 140 350
S2Cl2 Disulfur dichloride 1 A 530 546 1.030 141 351
    2 A 455 466 1.025 141 352
    3 A 199 202 1.013 141 353
    4 A 92 95 1.035 141 354
    5 B 447 461 1.031 141 355
    6 B 234 244 1.043 141 356
CH4 Methane 1 A1 3068 2917 0.951 142 357
    2 E 1553 1534 0.988 142 358
    3 T2 3213 3019 0.940 142 359
    4 T2 1326 1306 0.985 142 360

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