return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/aug-cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.021 115 344 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4420 4401 0.996 1 1
LiH Lithium Hydride 1 Σ 1420 1405 0.990 2 2
Li2 Lithium diatomic 1 Σg 342 351 1.027 3 3
NaH sodium hydride 1 Σ 1181 1172 0.993 4 4
Na2 Sodium diatomic 1 Σg 161 159 0.991 5 5
BeH beryllium monohydride 1 Σ 2063 2061 0.999 6 6
BH Boron monohydride 1 Σ 2354 2367 1.005 7 7
AlH aluminum monohydride 1 Σ 1644 1682 1.023 8 8
CH Methylidyne 1 Σ 3047 3145 1.032 9 9
C2 Carbon diatomic 1 Σg 1874 1855 0.990 10 10
SiH Silylidyne 1 Σ 2021 2043 1.011 11 11
NH Imidogen 1 Σ 3262 3283 1.006 12 12
    1 Σ 3303 3314 1.003 12 13
CN Cyano radical 1 Σ 2153 2069 0.961 13 14
N2 Nitrogen diatomic 1 Σg 2448 2359 0.964 14 15
PH phosphorus monohydride 1 Σ 2356 2415 1.025 15 16
PN Phosphorus mononitride 1 Σ 1403 1337 0.953 16 17
P2 Phosphorus diatomic 1 Σg 808 781 0.967 17 18
OH Hydroxyl radical 1 Σ 3703 3738 1.009 18 19
LiO lithium oxide 1 Σ 814 815 1.001 19 20
BeO beryllium oxide 1 Σ 1550 1457 0.940 20 21
BO boron monoxide 1 Σ 1919 1885 0.982 21 22
CO Carbon monoxide 1 Σ 2212 2170 0.981 22 23
NaO sodium monoxide 1 Σ 481 492 1.024 23 24
MgO magnesium oxide 1 Σ 821 785 0.957 24 25
SiO Silicon monoxide 1 Σ 1257 1242 0.988 25 26
HS Mercapto radical 1 Σ 2666 2696 1.012 26 27
BeS beryllium sulfide 1 Σ 1011 998 0.987 27 28
BS boron sulfide 1 Σ 1180 1180 1.000 28 29
CS carbon monosulfide 1 Σ 1306 1285 0.984 29 30
SO Sulfur monoxide 1 Σ 1152 1151 0.999 30 31
    1 Σ 1152 1069 0.927 30 32
MgS magnesium sulfide 1 Σ 526 529 1.005 31 33
AlS Aluminum sulfide 1 Σ 594 617 1.038 32 34
SiS silicon monosulfide 1 Σ 744 750 1.008 33 35
S2 Sulfur diatomic 1 Σg 713 726 1.017 34 36
HF Hydrogen fluoride 1 Σ 4077 4138 1.015 35 37
LiF lithium fluoride 1 Σ 905 911 1.006 36 38
BeF Beryllium monofluoride 1 Σ 1255 1247 0.994 37 39
CF Fluoromethylidyne 1 Σ 1293 1308 1.011 38 40
NF nitrogen fluoride 1 Σ 1150 1141 0.993 39 41
F2 Fluorine diatomic 1 Σg 1045 917 0.877 40 42
NaF sodium fluoride 1 Σ 525 536 1.021 41 43
AlF Aluminum monofluoride 1 Σ 770 802 1.041 42 44
SiF silicon monofluoride 1 Σ 824 857 1.040 43 45
SF Monosulfur monofluoride 1 Σ 820 838 1.021 44 46
HCl Hydrogen chloride 1 Σ 2932 2991 1.020 45 47
LiCl lithium chloride 1 Σ 640 643 1.004 46 48
BeCl beryllium monochloride 1 Σ 832 847 1.018 47 49
BCl boron monochloride 1 Σ 819 840 1.026 48 50
CCl carbon monochloride 1 Σ 853 877 1.028 49 51
ClO Monochlorine monoxide 1 Σ 855 854 0.999 50 52
ClF Chlorine monofluoride 1 Σ 786 783 0.996 51 53
NaCl Sodium Chloride 1 Σ 358 365 1.020 52 54
AlCl Aluminum monochloride 1 Σ 454 482 1.062 53 55
SCl sulfur monochloride 1 Σ 559 577 1.031 54 56
Cl2 Chlorine diatomic 1 Σg 539 560 1.038 55 57
BeH2 beryllium dihydride 2 Σu 2260 2159 0.955 56 58
    3 Πu 727 698 0.960 56 59
MgH2 magnesium dihydride 2 Σu 1633 1572 0.962 57 60
    3 Πu 444 440 0.991 57 61
BH2 boron dihydride 2 A1 986 954 0.967 58 62
AlH2 aluminum dihydride 1 A1 1823 1770 0.971 59 63
    2 A1 772 760 0.985 59 64
    3 B2 1864 1807 0.969 59 65
SiH2 silicon dihydride 1 A1 2042 1996 0.977 60 66
    2 A1 1022 999 0.977 60 67
    3 B2 2041 1993 0.976 60 68
NH2 Amino radical 1 A1 3355 3219 0.960 61 69
    2 A1 1531 1497 0.978 61 70
    3 B2 3444 3301 0.958 61 71
HCN Hydrogen cyanide 1 Σ 3438 3312 0.963 62 72
    2 Σ 2200 2089 0.949 62 73
    3 Π 759 712 0.939 62 74
HNC hydrogen isocyanide 1 Σ 3800 3653 0.961 63 75
    2 Σ 2104 2029 0.964 63 76
    3 Π 468 477 1.019 63 77
HCP HCP 1 Σ 3348 3217 0.961 64 78
    2 Σ 1342 1278 0.952 64 79
    3 Π 721 674 0.936 64 80
HPO HPO 1 A' 2090 2095 1.003 65 81
    2 A' 1220 1188 0.974 65 82
    3 A' 1002 986 0.984 65 83
H2O Water 1 A1 3804 3657 0.961 66 84
    2 A1 1629 1595 0.979 66 85
    3 B2 3906 3756 0.962 66 86
LiOH lithium hydroxide 1 Σ 4000 3688 0.922 67 87
    2 Σ 952 871 0.914 67 88
    3 Π 341 257 0.752 67 89
HBO Boron hydride oxide 1 Σ 2892 2850 0.986 68 90
    2 Σ 1867 1826 0.978 68 91
    3 Π 775 756 0.975 68 92
HCO Formyl radical 1 A' 2649 2434 0.919 69 93
    2 A' 1934 1868 0.966 69 94
    3 A' 1105 1081 0.978 69 95
HNO Nitrosyl hydride 1 A' 2856 2684 0.940 70 96
    2 A' 1668 1565 0.939 70 97
    3 A' 1562 1501 0.961 70 98
HO2 Hydroperoxy radical 1 A' 3595 3436 0.956 71 99
    2 A' 1435 1392 0.970 71 100
    3 A' 1166 1098 0.942 71 101
NaOH sodium hydroxide 1 Σ 3951 3637 0.921 72 102
    2 Σ 558 540 0.968 72 103
    3 Π 172 300 1.747 72 104
H2S Hydrogen sulfide 1 A1 2686 2615 0.974 73 105
    2 A1 1210 1183 0.978 73 106
    3 B2 2700 2626 0.973 73 107
HBS hydrogen boron sulfide 1 Σ 2838 2736 0.964 74 108
    2 Σ 1187 1172 0.988 74 109
HCF Fluoromethylene 1 A' 2762 2643 0.957 75 110
    2 A' 1438 1403 0.976 75 111
    3 A' 1198 1189 0.993 75 112
HOF Hypofluorous acid 1 A' 3727 3537 0.949 76 113
    2 A' 1409 1393 0.989 76 114
    3 A' 981 886 0.903 76 115
HOCl hypochlorous acid 1 A' 3770 3609 0.958 77 116
    2 A' 1260 1239 0.983 77 117
    3 A' 739 724 0.981 77 118
BH3 boron trihydride 2 A2" 1161 1148 0.989 78 119
    3 E' 2690 2602 0.967 78 120
    4 E' 1206 1197 0.992 78 121
AlH3 aluminum trihydride 1 A1' 1943 1900 0.978 79 122
    2 A2" 712 698 0.980 79 123
    3 E' 1949 1883 0.966 79 124
    4 E' 799 783 0.981 79 125
C2H2 Acetylene 1 Σg 3509 3374 0.962 80 126
    2 Σg 2067 1974 0.955 80 127
    3 Σu 3410 3289 0.965 80 128
    4 Πg 672 612 0.911 80 129
    5 Πu 767 730 0.952 80 130
SiH3 Silyl radical 1 A1 2195 2136 0.973 81 131
    2 A1 766 728 0.951 81 132
    3 E 2232 2185 0.979 81 133
    4 E 937 922 0.984 81 134
NH3 Ammonia 1 A1 3472 3337 0.961 82 135
    2 A1 1018 950 0.933 82 136
    3 E 3593 3444 0.959 82 137
    4 E 1663 1627 0.978 82 138
PH3 Phosphine 1 A1 2387 2323 0.973 83 139
    2 A1 1018 992 0.975 83 140
    3 E 2393 2328 0.973 83 141
    4 E 1139 1118 0.982 83 142
H2CO Formaldehyde 1 A1 2882 2782 0.965 84 143
    2 A1 1816 1746 0.961 84 144
    3 A1 1532 1500 0.979 84 145
    4 B1 1200 1167 0.972 84 146
    5 B2 2938 2843 0.968 84 147
    6 B2 1267 1249 0.986 84 148
H2O2 Hydrogen peroxide 1 A 3764 3599 0.956 85 149
    2 A 1438 1402 0.975 85 150
    3 A 949 877 0.924 85 151
    4 A 374 371 0.993 85 152
    5 B 3763 3608 0.959 85 153
    6 B 1326 1266 0.955 85 154
H2CS Thioformaldehyde 1 A1 3060 2971 0.971 86 155
    2 A1 1495 1456 0.973 86 156
    3 A1 1087 1059 0.974 86 157
    4 B1 1031 990 0.960 86 158
    5 B2 3140 3025 0.963 86 159
    6 B2 1005 991 0.986 86 160
H2S2 Disulfane 1 A 2620 2556 0.976 87 161
    2 A 889 882 0.993 87 162
    3 A 500 515 1.029 87 163
    4 A 428 417 0.976 87 164
    5 B 2622 2559 0.976 87 165
    6 B 889 878 0.987 87 166
CH4 Methane 1 A1 3026 2917 0.964 88 167
    2 E 1560 1534 0.984 88 168
    3 T2 3129 3019 0.965 88 169
    4 T2 1342 1306 0.973 88 170
SiH4 Silane 1 A1 2238 2187 0.977 89 171
    2 E 979 975 0.996 89 172
    3 T2 2240 2191 0.978 89 173
    4 T2 923 914 0.991 89 174
CH2NH Methanimine 1 A' 3432 3263 0.951 90 175
    2 A' 3108 3024 0.973 90 176
    3 A' 3013 2914 0.967 90 177
    4 A' 1710 1638 0.958 90 178
    5 A' 1492 1452 0.973 90 179
    6 A' 1368 1344 0.983 90 180
    7 A' 1074 1058 0.986 90 181
    8 A" 1163 1127 0.969 90 182
    9 A" 1103 1061 0.962 90 183
NH2OH hydroxylamine 1 A' 3811 3650 0.958 91 184
    1 A' 3811 3650 0.958 91 185
    2 A' 3441 3294 0.957 91 186
    2 A' 3441 3294 0.957 91 187
    3 A' 1666 1605 0.963 91 188
    3 A' 1666 1605 0.963 91 189
    4 A' 1394 1353 0.971 91 190
    4 A' 1394 1353 0.971 91 191
    5 A' 1142 1115 0.977 91 192
    5 A' 1142 1115 0.977 91 193
    6 A' 929 895 0.963 91 194
    6 A' 929 895 0.963 91 195
    7 A" 3518 3359 0.955 91 196
    7 A" 3518 3359 0.955 91 197
    8 A" 1328 1295 0.975 91 198
    8 A" 1328 1295 0.975 91 199
    9 A" 417 386 0.925 91 200
    9 A" 417 386 0.925 91 201
CH3F Methyl fluoride 1 A1 3031 2930 0.967 92 202
    2 A1 1484 1464 0.986 92 203
    3 A1 1043 1049 1.006 92 204
    4 E 3111 3006 0.966 92 205
    5 E 1495 1467 0.981 92 206
    6 E 1194 1182 0.990 92 207
SiH3F monofluorosilane 1 A1 2253 2206 0.979 93 208
    2 A1 992 990 0.998 93 209
    3 A1 857 872 1.017 93 210
    4 E 2256 2196 0.973 93 211
    5 E 967 956 0.989 93 212
    6 E 724 728 1.005 93 213
CH3Cl Methyl chloride 1 A1 3069 2966 0.967 94 214
    2 A1 1380 1355 0.982 94 215
    3 A1 715 732 1.024 94 216
    4 E 3163 3042 0.962 94 217
    5 E 1484 1455 0.980 94 218
    6 E 1028 1015 0.987 94 219
SiH3Cl chlorosilane 1 A1 2250 2201 0.978 95 220
    2 A1 954 949 0.995 95 221
    3 A1 532 551 1.036 95 222
    4 E 2259 2195 0.972 95 223
    5 E 959 954 0.994 95 224
    6 E 661 664 1.004 95 225
C2H4 Ethylene 1 Ag 3138 3026 0.964 96 226
    2 Ag 1689 1623 0.961 96 227
    3 Ag 1381 1342 0.972 96 228
    4 Au 1064 1023 0.962 96 229
    5 B1u 3125 2989 0.956 96 230
    6 B1u 1480 1444 0.975 96 231
    7 B2g 987 940 0.952 96 232
    8 B2u 3222 3105 0.964 96 233
    9 B2u 837 826 0.987 96 234
    10 B3g 3194 3086 0.966 96 235
    11 B3g 1248 1217 0.975 96 236
    12 B3u 979 949 0.969 96 237
N2H4 Hydrazine 1 A 3555 3398 0.956 97 238
    2 A 3462 3329 0.962 97 239
    3 A 1686 1642 0.974 97 240
    4 A 1325 1275 0.963 97 241
    5 A 1112 1076 0.968 97 242
    6 A 800 780 0.975 97 243
    7 A 442 377 0.852 97 244
    8 B 3561 3350 0.941 97 245
    9 B 3454 3314 0.959 97 246
    10 B 1674 1628 0.973 97 247
    11 B 1296 1275 0.984 97 248
    12 B 971 966 0.995 97 249
CH3OH Methyl alcohol 1 A' 3834 3681 0.960 98 250
    2 A' 3106 3000 0.966 98 251
    3 A' 2991 2844 0.951 98 252
    4 A' 1511 1477 0.978 98 253
    5 A' 1481 1455 0.982 98 254
    6 A' 1367 1345 0.984 98 255
    7 A' 1079 1060 0.982 98 256
    8 A' 1042 1033 0.991 98 257
    9 A" 3037 2960 0.975 98 258
    10 A" 1499 1477 0.985 98 259
    11 A" 1174 1165 0.992 98 260
    12 A" 292 200 0.685 98 261
CH3SH Methanethiol 1 A' 3133 3000 0.958 99 262
    2 A' 3050 2931 0.961 99 263
    3 A' 2672 2597 0.972 99 264
    4 A' 1490 1475 0.990 99 265
    5 A' 1360 1335 0.982 99 266
    6 A' 1097 1074 0.979 99 267
    7 A' 799 803 1.005 99 268
    8 A' 699 708 1.013 99 269
    9 A" 3132 3000 0.958 99 270
    10 A" 1477 1430 0.968 99 271
    11 A" 974 976 1.002 99 272
CH3NH2 methyl amine 1 A' 3500 3361 0.960 100 273
    2 A' 3055 2961 0.969 100 274
    3 A' 2966 2820 0.951 100 275
    4 A' 1661 1623 0.977 100 276
    5 A' 1500 1473 0.982 100 277
    6 A' 1462 1430 0.978 100 278
    7 A' 1169 1130 0.967 100 279
    8 A' 1055 1044 0.989 100 280
    9 A' 819 780 0.952 100 281
    10 A" 3575 3427 0.959 100 282
    11 A" 3090 2985 0.966 100 283
    12 A" 1519 1485 0.978 100 284
    13 A" 1345 1335 0.992 100 285
    14 A" 974     100 286
    15 A" 294 268 0.910 100 287
CH3PH2 Methyl phosphine 1 A 3124 3000 0.960 101 288
    2 A 3040 2938 0.966 101 289
    3 A 2373 2297 0.968 101 290
    4 A 1474 1450 0.983 101 291
    5 A 1328 1238 0.932 101 292
    6 A 1117 1086 0.972 101 293
    7 A 994 977 0.983 101 294
    8 A 738 740 1.002 101 295
    9 A 669 677 1.012 101 296
    10 A 3110 2992 0.962 101 297
    11 A 2377 2312 0.973 101 298
    12 A 1480 1450 0.980 101 299
    13 A 1036 1017 0.982 101 300
    15 A 228 207 0.908 101 301
B2H6 Diborane 1 Ag 2619 2530 0.966 102 302
    2 Ag 2176 2088 0.959 102 303
    3 Ag 1207 1183 0.980 102 304
    4 Ag 801 790 0.987 102 305
    5 Au 852 833 0.978 102 306
    6 B1g 2693 2596 0.964 102 307
    7 B1g 942 915 0.972 102 308
    8 B1u 1993 1930 0.968 102 309
    9 B1u 992 973 0.980 102 310
    10 B2g 1859 1760 0.947 102 311
    11 B2g 895 860 0.961 102 312
    12 B2u 2707 2609 0.964 102 313
    13 B2u 956 949 0.993 102 314
    14 B2u 365 369 1.011 102 315
    15 B3g 1024 1020 0.997 102 316
    16 B3u 2606 2520 0.967 102 317
    17 B3u 1716 1603 0.934 102 318
    18 B3u 1200 1172 0.977 102 319
C2H6 Ethane 1 A1g 3025 2954 0.976 103 320
    2 A1g 1422 1388 0.976 103 321
    3 A1g 995 995 1.000 103 322
    4 A1u 303 289 0.954 103 323
    5 A2u 3026 2896 0.957 103 324
    6 A2u 1412 1379 0.976 103 325
    7 Eg 3070 2969 0.967 103 326
    8 Eg 1503 1468 0.977 103 327
    9 Eg 1222 1190 0.974 103 328
    10 Eu 3094 2985 0.965 103 329
    11 Eu 1506 1469 0.975 103 330
    12 Eu 826 822 0.995 103 331
Si2H6 disilane 1 A1g 2220 2152 0.969 104 332
    2 A1g 928 909 0.980 104 333
    3 A1g 423 434 1.027 104 334
    4 A1u 137 131 0.954 104 335
    5 A2u 2212 2154 0.974 104 336
    6 A2u 855 844 0.987 104 337
    7 Eg 2217 2155 0.972 104 338
    8 Eg 946 929 0.982 104 339
    9 Eg 634 625 0.986 104 340
    10 Eu 2226 2179 0.979 104 341
    11 Eu 960 940 0.979 104 342
    12 Eu 375 379 1.011 104 343

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