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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=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
HCP HCP 3 Π 648 674 1.040 1 1
SO3 Sulfur trioxide 1 A1' 979 1065 1.088 2 2
    2 A2" 456 498 1.093 2 3
    3 E' 1331 1391 1.045 2 4
BeH2 beryllium dihydride 3 Πu 733 698 0.953 3 5
    2 Σu 2264 2159 0.954 3 6
OH Hydroxyl radical 1 Σ 3768 3738 0.992 4 7
NF2 Difluoroamino radical 1 A1 1098 1075 0.979 5 8
    2 A1 568 573 1.009 5 9
SO3 Sulfur trioxide 4 E' 472 530 1.123 6 10
NF2 Difluoroamino radical 3 B2 944 942 0.999 7 11
CF Fluoromethylidyne 1 Σ 1233 1308 1.060 8 12
PH3 Phosphine 2 A1 1015 992 0.977 9 13
    3 E 2480 2328 0.939 9 14
    4 E 1160 1118 0.964 9 15
CCl carbon monochloride 1 Σ 877 877 1.000 10 16
HCP HCP 1 Σ 3363 3217 0.957 11 17
    2 Σ 1226 1278 1.042 11 18
H2CO Formaldehyde 1 A1 2980 2782 0.933 12 19
    2 A1 1731 1746 1.008 12 20
    3 A1 1529 1500 0.981 12 21
    4 B1 1190 1167 0.981 12 22
    5 B2 3064 2843 0.928 12 23
    6 B2 1254 1249 0.996 12 24
CH4 Methane 1 A1 3068 2917 0.951 13 25
    2 E 1553 1534 0.988 13 26
    3 T2 3214 3019 0.939 13 27
    4 T2 1325 1306 0.985 13 28
H2S Hydrogen sulfide 3 B2 2790 2626 0.941 14 29
    2 A1 1197 1183 0.988 14 30
    1 A1 2764 2615 0.946 14 31
CCl2O Phosgene 1 A1 1798 1827 1.016 15 32
    2 A1 572 567 0.992 15 33
    3 A1 306 285 0.931 15 34
    4 B1 577 580 1.005 15 35
    5 B2 843 849 1.007 15 36
    6 B2 441 440 0.998 15 37
CO2 Carbon dioxide 1 Σg 1307 1333 1.020 16 38
    2 Σu 2382 2349 0.986 16 39
    3 Πu 656 667 1.016 16 40
CF2O Carbonic difluoride 1 A1 1931 1928 0.998 17 41
    2 A1 934 965 1.033 17 42
    3 A1 564 584 1.036 17 43
    4 B1 768 774 1.008 17 44
    5 B2 1202 1249 1.039 17 45
    6 B2 600 626 1.043 17 46
C2N2 Cyanogen 1 Σg 2223 2330 1.048 18 47
    2 Σg 856 846 0.988 18 48
    3 Σu 2019 2158 1.069 18 49
    4 Πg 508 503 0.991 18 50
    5 Πu 235 234 0.996 18 51
OCS Carbonyl sulfide 1 Σ 2067 2062 0.997 19 52
    2 Σ 883 859 0.973 19 53
    3 Π 516 520 1.008 19 54
ClCN chlorocyanogen 1 Σ 2112 2216 1.049 20 55
    2 Σ 745 744 0.999 20 56
    3 Π 377 378 1.004 20 57
CO Carbon monoxide 1 Σ 2076 2170 1.045 21 58
H2CS Thioformaldehyde 1 A1 3114 2971 0.954 22 59
    2 A1 1491 1456 0.976 22 60
    3 A1 1093 1059 0.969 22 61
    4 B1 1025 990 0.966 22 62
HCl Hydrogen chloride 1 Σ 3029 2991 0.988 23 63
NaH sodium hydride 1 Σ 1177 1172 0.996 24 64
H2CS Thioformaldehyde 5 B2 3214 3025 0.941 25 65
    6 B2 1009 991 0.982 25 66
BeO beryllium oxide 1 Σ 1340 1457 1.088 26 67
MgO magnesium oxide 1 Σ 1001 785 0.785 27 68
LiOH lithium hydroxide 1 Σ 4001 3688 0.922 28 69
    2 Σ 971 871 0.897 28 70
    3 Π 386 257 0.665 28 71
NaOH sodium hydroxide 1 Σ 3962 3637 0.918 29 72
    2 Σ 581 540 0.929 29 73
    3 Π 341 300 0.879 29 74
H2 Hydrogen diatomic 1 Σg 4460 4401 0.987 30 75
CCl2 dichloromethylene 1 A1 744 730 0.982 31 76
    2 A1 345 335 0.972 31 77
    3 B2 762 758 0.995 31 78
ClNO Nitrosyl chloride 1 A' 1881 1800 0.957 32 79
AlF3 Aluminum trifluoride 4 E' 244 263 1.080 33 80
ClNO Nitrosyl chloride 2 A' 568 596 1.048 34 81
    3 A' 322 332 1.030 34 82
CH Methylidyne 1 Σ 2935 2861 0.975 35 83
HO2 Hydroperoxy radical 3 A' 1197 1098 0.917 36 84
    2 A' 1451 1392 0.959 36 85
    1 A' 3646 3436 0.942 36 86
CF3 Trifluoromethyl radical 1 A1 1071 1089 1.017 37 87
    2 A1 682 701 1.027 37 88
    3 E 1232 1260 1.023 37 89
    4 E 491 509 1.036 37 90
HNC hydrogen isocyanide 3 Π 454 477 1.052 38 91
    2 Σ 1992 2029 1.019 38 92
    1 Σ 3802 3653 0.961 38 93
CF2 Difluoromethylene 3 B2 1066 1114 1.045 39 94
    2 A1 647 667 1.030 39 95
    1 A1 1198 1225 1.023 39 96
CN Cyano radical 1 Σ 2843 2069 0.728 40 97
LiH Lithium Hydride 1 Σ 1495 1405 0.940 41 98
PH3 Phosphine 1 A1 2462 2323 0.944 42 99
SiO2 silicon dioxide 2 Σu 1362 1416 1.040 43 100
    3 Πu 277 273 0.983 43 101
BF3 Borane, trifluoro- 1 A1' 841 888 1.055 44 102
    2 A2" 710 691 0.974 44 103
    3 E' 1400 1449 1.035 44 104
    4 E' 458 480 1.049 44 105
NaCl Sodium Chloride 1 Σ 343 365 1.064 45 106
HF Hydrogen fluoride 1 Σ 4083 4138 1.014 46 107
NH3 Ammonia 1 A1 3478 3337 0.959 47 108
    2 A1 1050 950 0.905 47 109
    3 E 3633 3444 0.948 47 110
    4 E 1652 1627 0.985 47 111
NaF sodium fluoride 1 Σ 530 536 1.011 48 112
MgH2 magnesium dihydride 2 Σu 1620 1572 0.970 49 113
    3 Πu 452 440 0.973 49 114
Cl2O Dichlorine monoxide 2 A1 293 296 1.010 50 115
    3 B2 706 686 0.971 50 116
PCl3 Phosphorus trichloride 1 A1 509 504 0.990 51 117
    2 A1 251 252 1.002 51 118
    3 E 492 482 0.979 51 119
    4 E 182 198 1.086 51 120
H2O2 Hydrogen peroxide 1 A 3770 3599 0.955 52 121
    2 A 1415 1402 0.991 52 122
    3 A 881 877 0.995 52 123
    4 A 394 371 0.941 52 124
    5 B 3772 3608 0.957 52 125
    6 B 1310 1266 0.966 52 126
N2 Nitrogen diatomic 1 Σg 2162 2359 1.091 53 127
H2O Water 1 A1 3805 3657 0.961 54 128
    2 A1 1623 1595 0.983 54 129
    3 B2 3940 3756 0.953 54 130
F2 Fluorine diatomic 1 Σg 935 917 0.981 55 131
Cl2 Chlorine diatomic 1 Σg 537 560 1.042 56 132
HNO2 Nitrous acid 1 A' 3738 3591 0.961 57 133
    2 A' 1663 1700 1.022 57 134
S2Cl2 Disulfur dichloride 5 B 447 461 1.031 58 135
HNO2 Nitrous acid 3 A' 1281 1263 0.986 59 136
S2Cl2 Disulfur dichloride 6 B 234 244 1.043 60 137
HNO2 Nitrous acid 4 A' 783 790 1.009 61 138
    5 A' 570 596 1.044 61 139
    6 A" 588 543 0.924 61 140
CS2 Carbon disulfide 3 Πu 368 397 1.079 62 141
BH3 boron trihydride 2 A2" 1161 1148 0.988 63 142
    3 E' 2731 2602 0.953 63 143
    4 E' 1223 1197 0.979 63 144
CS2 Carbon disulfide 2 Σu 1611 1535 0.953 64 145
AlH2 aluminum dihydride 1 A1 1884 1770 0.939 65 146
    2 A1 787 760 0.966 65 147
    3 B2 1914 1807 0.944 65 148
CS2 Carbon disulfide 1 Σg 672 658 0.979 66 149
HNCO Isocyanic acid 6 A" 621 656 1.057 67 150
    5 A' 565 577 1.022 67 151
    4 A' 818 777 0.949 67 152
    3 A' 1281 1327 1.036 67 153
    2 A' 2296 2269 0.988 67 154
    1 A' 3684 3538 0.960 67 155
HCN Hydrogen cyanide 3 Π 709 712 1.004 68 156
    2 Σ 1995 2089 1.047 68 157
    1 Σ 3463 3312 0.956 68 158
C2H2 Acetylene 5 Πu 708 730 1.031 69 159
    4 Πg 414 612 1.478 69 160
    3 Σu 3436 3289 0.957 69 161
    2 Σg 1950 1974 1.013 69 162
F2O Difluorine monoxide 1 A1 925 928 1.003 70 163
C2H2 Acetylene 1 Σg 3526 3374 0.957 71 164
AlF3 Aluminum trifluoride 1 A1' 660 690 1.045 72 165
AlFCl2 Aluminum dichloride fluoride 3 A1 148 150 1.013 73 166
    4 B1 237 220 0.927 73 167
    5 B2 627 610 0.973 73 168
    6 B2 197 200 1.015 73 169
AlF3 Aluminum trifluoride 2 A2" 292 297 1.017 74 170
    3 E' 917 935 1.020 74 171
ClNO2 Nitryl chloride 6 B2 401 408 1.019 75 172
HCO Formyl radical 1 A' 2754 2434 0.884 76 173
    2 A' 1897 1868 0.985 76 174
SO2 Sulfur dioxide 3 B2 1213 1362 1.123 77 175
    2 A1 465 518 1.113 77 176
    1 A1 1027 1151 1.121 77 177
HCO Formyl radical 3 A' 1103 1081 0.980 78 178
AlH3 aluminum trihydride 1 A1' 1968 1900 0.966 79 179
    2 A2" 734 698 0.950 79 180
    3 E' 1971 1883 0.955 79 181
AlFCl2 Aluminum dichloride fluoride 1 A1 851 850 0.999 80 182
    2 A1 426 450 1.057 80 183
F2O Difluorine monoxide 2 A1 460 461 1.001 81 184
    3 B2 843 831 0.986 81 185
CS carbon monosulfide 1 Σ 1286 1285 0.999 82 186
AlH3 aluminum trihydride 4 E' 808 783 0.970 83 187
FNO Nitrosyl fluoride 2 A' 710 766 1.079 84 188
NF3 Nitrogen trifluoride 4 E 487 492 1.011 85 189
FNO Nitrosyl fluoride 3 A' 465 520 1.118 86 190
ClF Chlorine monofluoride 1 Σ 783 783 1.001 87 191
PH2 Phosphino radical 1 A1 2448 2310 0.944 88 192
    2 A1 1138 1102 0.968 88 193
SiH3 Silyl radical 1 A1 2260 2136 0.945 89 194
    2 A1 792 728 0.920 89 195
    3 E 2297 2185 0.952 89 196
    4 E 956 922 0.964 89 197
BH Boron monohydride 1 Σ 2415 2367 0.980 90 198
ClF3 Chlorine trifluoride 1 A1 758 752 0.992 91 199
    2 A1 519 529 1.018 91 200
    3 A1 286 328 1.148 91 201
    4 B1 307 328 1.068 91 202
    5 B2 734 702 0.956 91 203
NH2 Amino radical 1 A1 3420 3219 0.941 92 204
    2 A1 1530 1497 0.979 92 205
    3 B2 3532 3301 0.935 92 206
ClF3 Chlorine trifluoride 6 B2 391 442 1.130 93 207
HOCl hypochlorous acid 1 A' 3750 3609 0.963 94 208
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1481 1523 1.028 95 209
    2 Ag 1001 1018 1.017 95 210
    3 Ag 600 603 1.004 95 211
HOCl hypochlorous acid 2 A' 1253 1239 0.989 96 212
    3 A' 743 724 0.975 96 213
Cl2O Dichlorine monoxide 1 A1 634 639 1.008 97 214
N2F2 Dinitrogen difluoride, (E)- 4 Au 358 364 1.017 98 215
    5 Bu 992 991 0.999 98 216
    6 Bu 415 423 1.020 98 217
AlCl3 Aluminum trichloride 1 A1' 377 375 0.994 99 218
    2 A2" 212 183 0.862 99 219
    3 E' 617 595 0.964 99 220
    4 E' 143 150 1.050 99 221
LiCl lithium chloride 1 Σ 620 643 1.038 100 222
SiH2 silicon dihydride 1 A1 2112 1996 0.945 101 223
    2 A1 1048 999 0.954 101 224
    3 B2 2111 1993 0.944 101 225
S2Cl2 Disulfur dichloride 1 A 530 546 1.030 102 226
    2 A 455 466 1.025 102 227
SH Mercapto radical 1 Σ 2751 2696 0.980 103 228
S2Cl2 Disulfur dichloride 3 A 199 202 1.013 104 229
    4 A 92 95 1.035 104 230
PH phosphorus monohydride 1 Σ 2415 2364 0.979 105 231
    1 Σ 2446 2415 0.988 105 232
AlH aluminum monohydride 1 Σ 1684 1682 0.999 106 233
BCl3 Borane, trichloro- 1 A1' 478 471 0.985 107 234
    2 A2" 457 460 1.006 107 235
    3 E' 976 956 0.979 107 236
    4 E' 256 243 0.950 107 237
BHCl2 Borane, dichloro- 1 A1 2745 2617 0.953 108 238
MgH magnesium monohydride 1 Σ 1506 1493 0.991 109 239
BHCl2 Borane, dichloro- 2 A1 743 740 0.996 110 240
BH2 boron dihydride 2 A1 1042 954 0.915 111 241
BHCl2 Borane, dichloro- 4 B1 794 784 0.987 112 242
    5 B2 1106 1089 0.985 112 243
    6 B2 914 892 0.975 112 244
SiF silicon monofluoride 1 Σ 795 857 1.078 113 245
P4 Phosphorus tetramer 1 A1 585 601 1.027 114 246
    2 E 342 361 1.055 114 247
    3 T2 434 467 1.075 114 248
BS boron sulfide 1 Σ 1191 1180 0.991 115 249
AlS Aluminum sulfide 1 Σ 683 617 0.903 116 250
CP Carbon monophosphide 1 Σ 1202 1240 1.032 117 251
NaO sodium monoxide 1 Σ 478 492 1.029 118 252
SiS silicon monosulfide 1 Σ 727 750 1.031 119 253
BO boron monoxide 1 Σ 1852 1885 1.018 120 254
Si2 Silicon diatomic 1 Σg 505 511 1.012 121 255
ClNO2 Nitryl chloride 1 A1 1298 1267 0.976 122 256
    2 A1 754 793 1.052 122 257
C2Cl2 dichloroacetylene 5 Πu 168 172 1.022 123 258
    4 Πg 156 333 2.138 123 259
    3 Σu 1008 988 0.980 123 260
    2 Σg 477 477 1.001 123 261
    1 Σg 2238 2234 0.998 123 262
ClNO2 Nitryl chloride 3 A1 316 364 1.150 124 263
    4 B1 643 652 1.014 124 264
    5 B2 1916 1684 0.879 124 265
ClS2 Sulfur chloride 1 A' 683 662 0.969 125 266
    2 A' 407 450 1.106 125 267
    3 A' 202 196 0.972 125 268
BeH beryllium monohydride 1 Σ 2089 2061 0.987 126 269
LiF lithium fluoride 1 Σ 939 911 0.969 127 270
FNO Nitrosyl fluoride 1 A' 1917 1844 0.962 128 271
PF3 Phosphorus trifluoride 1 A1 859 892 1.038 129 272
    2 A1 433 487 1.124 129 273
    3 E 833 860 1.033 129 274
    4 E 308 344 1.115 129 275
AlF Aluminum monofluoride 1 Σ 741 802 1.083 130 276
BeF Beryllium monofluoride 1 Σ 1178 1247 1.059 131 277
BeS beryllium sulfide 1 Σ 976 998 1.023 132 278
BHF2 Difluoroborane 1 A1 2775 2621 0.944 133 279
    2 A1 1109 1164 1.049 133 280
    3 A1 505 542 1.073 133 281
    4 B1 942 924 0.980 133 282
    5 B2 1353 1402 1.036 133 283
B2O2 Diboron dioxide 1 Σg 2016 2060 1.022 134 284
    2 Σg 611 585 0.957 134 285
    3 Σu 1835 1898 1.034 134 286
    4 Πg 505 410 0.812 134 287
    5 Πu 213 213 1.001 134 288
NH Imidogen 1 Σ 3357 3283 0.978 135 289
SiH Silylidyne 1 Σ 2078 2043 0.983 136 290
NH Imidogen 1 Σ 3383 3314 0.980 137 291
BeCl beryllium chloride 1 Σ 822 847 1.030 138 292
AlF2Cl Aluminum chloride difluoride 1 A1 795 820 1.031 139 293
    2 A1 495 500 1.010 139 294
    3 A1 230 250 1.089 139 295
    4 B1 264 260 0.987 139 296
    5 B2 908 900 0.991 139 297
    6 B2 181 200 1.107 139 298
HPO HPO 1 A' 2223 2095 0.942 140 299
    2 A' 1070 1188 1.110 140 300
    3 A' 983 986 1.002 140 301
SO Sulfur monoxide 1 Σ 1076 1151 1.070 141 302
    1 Σ 937 1069 1.141 141 303
N2O Nitrous oxide 1 Σ 2220 2224 1.002 142 304
    2 Σ 1278 1285 1.006 142 305
    3 Π 563 589 1.045 142 306
SiCl Clorosilylidyne 1 Σ 507 536 1.056 143 307
NF nitrogen fluoride 1 Σ 1120 1141 1.019 144 308
HOF Hypofluorous acid 1 A' 3748 3537 0.944 145 309
    2 A' 1390 1393 1.002 145 310
OClO Chlorine dioxide 1 A1 954 946 0.991 146 311
    2 A1 414 448 1.081 146 312
    3 B2 1033 1110 1.075 146 313
HOF Hypofluorous acid 3 A' 936 886 0.947 147 314
HNO Nitrosyl hydride 1 A' 3009 2684 0.892 148 315
    2 A' 1570 1565 0.997 148 316
    3 A' 1468 1501 1.022 148 317
Li2 Lithium diatomic 1 Σg 332 351 1.058 149 318
HBS hydrogen boron sulfide 1 Σ 2854 2736 0.959 150 319
    2 Σ 1189 1172 0.986 150 320
MgF Magnesium monofluoride 1 Σ 687 712 1.036 151 321
MgCl magnesium monochloride 1 Σ 444 462 1.040 152 322
ClO Monochlorine monoxide 1 Σ 845 854 1.010 153 323
MgS magnesium sulfide 1 Σ 537 529 0.984 154 324
SiN Silicon nitride 1 Σ 1406 1151 0.819 155 325
C2 Carbon diatomic 1 Σg 1865 1855 0.995 156 326
LiO lithium oxide 1 Σ 844 815 0.965 157 327
P2 Phosphorus diatomic 1 Σg 705 781 1.108 158 328
SCl sulfur monochloride 1 Σ 555 575 1.034 159 329
PF phosphorus monofluoride 1 Σ 806 847 1.051 160 330
SF Monosulfur monofluoride 1 Σ 819 838 1.022 161 331
PCl phosphorus chloride 1 Σ 525 577 1.100 162 332
PN Phosphorus mononitride 1 Σ 1124 1337 1.190 163 333
SSO Disulfur monoxide 1 A' 1101 1166 1.060 164 334
    2 A' 648 679 1.047 164 335
    3 A' 355 380 1.072 164 336
S2 Sulfur diatomic 1 Σg 683 726 1.063 165 337
Na2 Sodium diatomic 1 Σg 156 159 1.022 166 338
SiCl2 Dichlorosilylene 1 A1 507 522 1.028 167 339
    2 A1 190 201 1.055 167 340
    3 B2 499 509 1.021 167 341
AlCl Aluminum monochloride 1 Σ 451 482 1.069 168 342
HCF Fluoromethylene 1 A' 2888 2643 0.915 169 343
    2 A' 1429 1403 0.982 169 344
    3 A' 1158 1189 1.027 169 345
H2S2 HSSH 1 A 2726 2556 0.938 170 346
    2 A 896 882 0.984 170 347
    3 A 512 515 1.005 170 348
    4 A 433 417 0.963 170 349
    5 B 2729 2559 0.938 170 350
    6 B 889 878 0.988 170 351
NF3 Nitrogen trifluoride 1 A1 1026 1032 1.006 171 352
    2 A1 646 647 1.002 171 353
    3 E 887 907 1.023 171 354
SiO Silicon monoxide 1 Σ 1109 1242 1.119 172 355
BCl boron monochloride 1 Σ 830 840 1.013 173 356
HBO Boron hydride oxide 1 Σ 2905 2850 0.981 174 357
    2 Σ 1757 1826 1.039 174 358
    3 Π 781 756 0.969 174 359
BeOH beryllium hydroxide 2 A' 1184 1246 1.052 175 360

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.

160
140
120
100
80
60
40
20
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