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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.021 115 344 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4416 4401 0.997 1 1
LiH Lithium Hydride 1 Σ 1407 1405 0.999 2 2
Li2 Lithium diatomic 1 Σg 346 351 1.017 3 3
NaH sodium hydride 1 Σ 1158 1172 1.012 4 4
Na2 Sodium diatomic 1 Σg 161 159 0.991 5 5
BeH beryllium monohydride 1 Σ 2066 2061 0.998 6 6
BH Boron monohydride 1 Σ 2350 2367 1.007 7 7
AlH aluminum monohydride 1 Σ 1645 1682 1.023 8 8
CH Methylidyne 1 Σ 3048 3145 1.032 9 9
C2 Carbon diatomic 1 Σg 1875 1855 0.989 10 10
SiH Silylidyne 1 Σ 2022 2043 1.010 11 11
NH Imidogen 1 Σ 3298 3314 1.005 12 12
CN Cyano radical 1 Σ 2154 2069 0.960 13 13
N2 Nitrogen diatomic 1 Σg 2448 2359 0.964 14 14
PH phosphorus monohydride 1 Σ 2354 2415 1.026 15 15
PN Phosphorus mononitride 1 Σ 1404 1337 0.952 16 16
P2 Phosphorus diatomic 1 Σg 808 781 0.967 17 17
LiO lithium oxide 1 Σ 821 815 0.993 18 18
BeO beryllium oxide 1 Σ 1554 1457 0.938 19 19
CO Carbon monoxide 1 Σ 2214 2170 0.980 20 20
NaO sodium monoxide 1 Σ 481 492 1.023 21 21
MgO magnesium oxide 1 Σ 826 785 0.951 22 22
SiO Silicon monoxide 1 Σ 1260 1242 0.986 23 23
HS Mercapto radical 1 Σ 2666 2696 1.011 24 24
BeS beryllium sulfide 1 Σ 1012 998 0.986 25 25
CS carbon monosulfide 1 Σ 1305 1285 0.984 26 26
SO Sulfur monoxide 1 Σ 1153 1151 0.998 27 27
    1 Σ 1152 1069 0.928 27 28
MgS magnesium sulfide 1 Σ 527 529 1.003 28 29
SiS silicon monosulfide 1 Σ 744 750 1.007 29 30
S2 Sulfur diatomic 1 Σg 713 726 1.017 30 31
HF Hydrogen fluoride 1 Σ 4086 4138 1.013 31 32
LiF lithium fluoride 1 Σ 911 911 1.000 32 33
F2 Fluorine diatomic 1 Σg 1045 917 0.877 33 34
NaF sodium fluoride 1 Σ 525 536 1.021 34 35
AlF Aluminum monofluoride 1 Σ 777 802 1.032 35 36
SiF silicon monofluoride 1 Σ 829 857 1.034 36 37
SF Monosulfur monofluoride 1 Σ 824 838 1.017 37 38
HCl Hydrogen chloride 1 Σ 2934 2991 1.020 38 39
LiCl lithium chloride 1 Σ 642 643 1.002 39 40
BCl boron monochloride 1 Σ 818 840 1.027 40 41
ClF Chlorine monofluoride 1 Σ 787 783 0.996 41 42
NaCl Sodium Chloride 1 Σ 356 365 1.024 42 43
AlCl Aluminum monochloride 1 Σ 455 482 1.060 43 44
SCl sulfur monochloride 1 Σ 560 577 1.031 44 45
Cl2 Chlorine diatomic 1 Σg 539 560 1.039 45 46
BeH2 beryllium dihydride 2 Σu 2261 2159 0.955 46 47
    3 Πu 727 698 0.960 46 48
MgH2 magnesium dihydride 2 Σu 1639 1572 0.959 47 49
    3 Πu 437 440 1.007 47 50
SiH2 silicon dihydride 1 A1 2043 1996 0.977 48 51
    2 A1 1023 999 0.977 48 52
    3 B2 2043 1993 0.976 48 53
HCN Hydrogen cyanide 1 Σ 3440 3312 0.963 49 54
    2 Σ 2202 2089 0.949 49 55
    3 Π 762 712 0.935 49 56
HNC hydrogen isocyanide 1 Σ 3802 3653 0.961 50 57
    2 Σ 2107 2029 0.963 50 58
    3 Π 473 477 1.009 50 59
HCP HCP 1 Σ 3348 3217 0.961 51 60
    2 Σ 1343 1278 0.952 51 61
    3 Π 721 674 0.935 51 62
HPO HPO 1 A' 2085 2095 1.005 52 63
    2 A' 1223 1188 0.971 52 64
    3 A' 1004 986 0.982 52 65
H2O Water 1 A1 3806 3657 0.961 53 66
    2 A1 1635 1595 0.976 53 67
    3 B2 3907 3756 0.961 53 68
LiOH lithium hydroxide 1 Σ 3998 3688 0.922 54 69
    2 Σ 963 871 0.904 54 70
    3 Π 355 257 0.723 54 71
HBO Boron hydride oxide 1 Σ 2893 2850 0.985 55 72
    2 Σ 1869 1826 0.977 55 73
    3 Π 776 756 0.975 55 74
HNO Nitrosyl hydride 1 A' 2846 2684 0.943 56 75
    2 A' 1667 1565 0.939 56 76
    3 A' 1566 1501 0.958 56 77
HO2 Hydroperoxy radical 1 A' 3600 3436 0.954 57 78
    2 A' 1436 1392 0.969 57 79
    3 A' 1165 1098 0.942 57 80
NaOH sodium hydroxide 1 Σ 3950 3637 0.921 58 81
    2 Σ 565 540 0.956 58 82
    3 Π 133 300 2.255 58 83
H2S Hydrogen sulfide 1 A1 2683 2615 0.975 59 84
    2 A1 1211 1183 0.977 59 85
    3 B2 2696 2626 0.974 59 86
HBS hydrogen boron sulfide 1 Σ 2838 2736 0.964 60 87
    2 Σ 1188 1172 0.987 60 88
HCF Fluoromethylene 1 A' 2761 2643 0.957 61 89
    2 A' 1440 1403 0.974 61 90
    3 A' 1200 1189 0.990 61 91
HOF Hypofluorous acid 1 A' 3731 3537 0.948 62 92
    2 A' 1409 1393 0.988 62 93
    3 A' 983 886 0.902 62 94
HOCl hypochlorous acid 1 A' 3771 3609 0.957 63 95
    2 A' 1264 1239 0.980 63 96
    3 A' 738 724 0.982 63 97
BH3 boron trihydride 2 A2" 1161 1148 0.988 64 98
    3 E' 2690 2602 0.967 64 99
    4 E' 1206 1197 0.992 64 100
AlH3 aluminum trihydride 1 A1' 1943 1900 0.978 65 101
    2 A2" 712 698 0.980 65 102
    3 E' 1949 1883 0.966 65 103
    4 E' 800 783 0.979 65 104
C2H2 Acetylene 1 Σg 3509 3374 0.962 66 105
    2 Σg 2068 1974 0.954 66 106
    3 Σu 3410 3289 0.964 66 107
    4 Πg 657 612 0.931 66 108
    5 Πu 767 730 0.951 66 109
SiH3 Silyl radical 1 A1 2195 2136 0.973 67 110
    2 A1 766 728 0.950 67 111
    3 E 2233 2185 0.978 67 112
    4 E 938 922 0.983 67 113
NH3 Ammonia 1 A1 3464 3337 0.963 68 114
    2 A1 1054 950 0.902 68 115
    3 E 3581 3444 0.962 68 116
    4 E 1671 1627 0.974 68 117
PH3 Phosphine 1 A1 2387 2323 0.973 69 118
    2 A1 1018 992 0.974 69 119
    3 E 2393 2328 0.973 69 120
    4 E 1139 1118 0.981 69 121
H2CO Formaldehyde 1 A1 2879 2782 0.966 70 122
    2 A1 1821 1746 0.959 70 123
    3 A1 1535 1500 0.977 70 124
    4 B1 1203 1167 0.970 70 125
    5 B2 2934 2843 0.969 70 126
    6 B2 1269 1249 0.984 70 127
H2O2 Hydrogen peroxide 1 A 3767 3599 0.955 71 128
    2 A 1439 1402 0.975 71 129
    3 A 950 877 0.923 71 130
    4 A 379 371 0.978 71 131
    5 B 3765 3608 0.958 71 132
    6 B 1327 1266 0.954 71 133
H2CS Thioformaldehyde 1 A1 3061 2971 0.971 72 134
    2 A1 1494 1456 0.974 72 135
    3 A1 1087 1059 0.974 72 136
    4 B1 1030 990 0.961 72 137
    5 B2 3142 3025 0.963 72 138
    6 B2 1005 991 0.986 72 139
H2S2 Disulfane 1 A 2619 2556 0.976 73 140
    2 A 889 882 0.992 73 141
    3 A 501 515 1.027 73 142
    4 A 431 417 0.969 73 143
    5 B 2621 2559 0.976 73 144
    6 B 890 878 0.986 73 145
CH4 Methane 1 A1 3027 2917 0.964 74 146
    2 E 1559 1534 0.984 74 147
    3 T2 3129 3019 0.965 74 148
    4 T2 1342 1306 0.973 74 149
SiH4 Silane 1 A1 2239 2187 0.977 75 150
    2 E 979 975 0.996 75 151
    3 T2 2242 2191 0.977 75 152
    4 T2 923 914 0.991 75 153
CH2NH Methanimine 1 A' 3429 3263 0.952 76 154
    2 A' 3105 3024 0.974 76 155
    3 A' 3010 2914 0.968 76 156
    4 A' 1712 1638 0.957 76 157
    5 A' 1493 1452 0.973 76 158
    6 A' 1370 1344 0.981 76 159
    7 A' 1074 1058 0.985 76 160
    8 A" 1166 1127 0.966 76 161
    9 A" 1104 1061 0.961 76 162
NH2OH hydroxylamine 1 A' 3814 3650 0.957 77 163
    2 A' 3439 3294 0.958 77 164
    3 A' 1667 1605 0.963 77 165
    4 A' 1398 1353 0.968 77 166
    5 A' 1148 1115 0.972 77 167
    6 A' 930 895 0.963 77 168
    7 A" 3515 3359 0.956 77 169
    8 A" 1329 1295 0.974 77 170
    9 A" 414 386 0.933 77 171
CH3F Methyl fluoride 1 A1 3029 2930 0.967 78 172
    2 A1 1488 1464 0.984 78 173
    3 A1 1050 1049 0.999 78 174
    4 E 3107 3006 0.968 78 175
    5 E 1494 1467 0.982 78 176
    6 E 1195 1182 0.989 78 177
SiH3F monofluorosilane 1 A1 2253 2206 0.979 79 178
    2 A1 996 990 0.994 79 179
    3 A1 861 872 1.012 79 180
    4 E 2257 2196 0.973 79 181
    5 E 967 956 0.988 79 182
    6 E 727 728 1.001 79 183
CH3Cl Methyl chloride 1 A1 3069 2966 0.967 80 184
    2 A1 1379 1355 0.982 80 185
    3 A1 715 732 1.024 80 186
    4 E 3163 3042 0.962 80 187
    5 E 1484 1455 0.980 80 188
    6 E 1027 1015 0.988 80 189
SiH3Cl chlorosilane 1 A1 2253 2201 0.977 81 190
    2 A1 954 949 0.995 81 191
    3 A1 532 551 1.036 81 192
    4 E 2263 2195 0.970 81 193
    5 E 960 954 0.994 81 194
    6 E 660 664 1.006 81 195
C2H4 Ethylene 1 Ag 3138 3026 0.964 82 196
    2 Ag 1690 1623 0.960 82 197
    3 Ag 1381 1342 0.972 82 198
    4 Au 1065 1023 0.960 82 199
    5 B1u 3125 2989 0.956 82 200
    6 B1u 1480 1444 0.976 82 201
    7 B2g 987 940 0.952 82 202
    8 B2u 3222 3105 0.964 82 203
    9 B2u 836 826 0.988 82 204
    10 B3g 3194 3086 0.966 82 205
    11 B3g 1246 1217 0.977 82 206
    12 B3u 979 949 0.969 82 207
N2H4 Hydrazine 1 A 3551 3398 0.957 83 208
    2 A 3459 3329 0.963 83 209
    3 A 1687 1642 0.973 83 210
    4 A 1330 1275 0.959 83 211
    5 A 1114 1076 0.966 83 212
    6 A 809 780 0.964 83 213
    7 A 441 377 0.854 83 214
    8 B 3557 3350 0.942 83 215
    9 B 3449 3314 0.961 83 216
    10 B 1676 1628 0.971 83 217
    11 B 1299 1275 0.982 83 218
    12 B 989 966 0.976 83 219
CH3OH Methyl alcohol 1 A' 3834 3681 0.960 84 220
    2 A' 3102 3000 0.967 84 221
    3 A' 2988 2844 0.952 84 222
    4 A' 1511 1477 0.978 84 223
    5 A' 1483 1455 0.981 84 224
    6 A' 1372 1345 0.980 84 225
    7 A' 1082 1060 0.980 84 226
    8 A' 1046 1033 0.988 84 227
    9 A" 3031 2960 0.977 84 228
    10 A" 1497 1477 0.987 84 229
    11 A" 1174 1165 0.992 84 230
    12 A" 296 200 0.675 84 231
CH3SH Methanethiol 1 A' 3133 3000 0.958 85 232
    2 A' 3051 2931 0.961 85 233
    3 A' 2672 2597 0.972 85 234
    4 A' 1489 1475 0.991 85 235
    5 A' 1359 1335 0.982 85 236
    6 A' 1097 1074 0.979 85 237
    7 A' 799 803 1.005 85 238
    8 A' 699 708 1.013 85 239
    9 A" 3134 3000 0.957 85 240
    10 A" 1476 1430 0.969 85 241
    11 A" 974 976 1.002 85 242
CH3NH2 methyl amine 1 A' 3498 3361 0.961 86 243
    2 A' 3054 2961 0.970 86 244
    3 A' 2964 2820 0.951 86 245
    4 A' 1664 1623 0.976 86 246
    5 A' 1499 1473 0.982 86 247
    6 A' 1461 1430 0.979 86 248
    7 A' 1173 1130 0.964 86 249
    8 A' 1055 1044 0.989 86 250
    9 A' 831 780 0.938 86 251
    10 A" 3571 3427 0.960 86 252
    11 A" 3088 2985 0.967 86 253
    12 A" 1518 1485 0.978 86 254
    13 A" 1347 1335 0.991 86 255
    14 A" 975     86 256
    15 A" 299 268 0.895 86 257
CH3PH2 Methyl phosphine 1 A 3124 3000 0.960 87 258
    2 A 3040 2938 0.966 87 259
    3 A 2373 2297 0.968 87 260
    4 A 1474 1450 0.984 87 261
    5 A 1328 1238 0.932 87 262
    6 A 1118 1086 0.972 87 263
    7 A 995 977 0.982 87 264
    8 A 739 740 1.001 87 265
    9 A 669 677 1.011 87 266
    10 A 3110 2992 0.962 87 267
    11 A 2377 2312 0.973 87 268
    12 A 1480 1450 0.980 87 269
    13 A 1036 1017 0.982 87 270
    15 A 229 207 0.905 87 271
B2H6 Diborane 1 Ag 2619 2524 0.964 88 272
    2 Ag 2176 2104 0.967 88 273
    3 Ag 1206 1180 0.978 88 274
    4 Ag 801 794 0.992 88 275
    5 Au 851 833 0.979 88 276
    6 B1g 2692 2591 0.962 88 277
    7 B1g 942 915 0.972 88 278
    8 B1u 1992 1915 0.961 88 279
    9 B1u 992 973 0.981 88 280
    10 B2g 1859 1768 0.951 88 281
    11 B2g 894 850 0.951 88 282
    12 B2u 2707 2612 0.965 88 283
    13 B2u 956 950 0.994 88 284
    14 B2u 364 368 1.010 88 285
    15 B3g 1022 1012 0.991 88 286
    16 B3u 2606 2525 0.969 88 287
    17 B3u 1716 1602 0.933 88 288
    18 B3u 1199 1177 0.982 88 289
C2H6 Ethane 1 A1g 3026 2954 0.976 89 290
    2 A1g 1422 1388 0.976 89 291
    3 A1g 995 995 1.000 89 292
    4 A1u 303 289 0.953 89 293
    5 A2u 3027 2896 0.957 89 294
    6 A2u 1412 1379 0.977 89 295
    7 Eg 3070 2969 0.967 89 296
    8 Eg 1503 1468 0.977 89 297
    9 Eg 1222 1190 0.974 89 298
    10 Eu 3095 2985 0.964 89 299
    11 Eu 1506 1469 0.975 89 300
    12 Eu 826 822 0.995 89 301
Si2H6 disilane 1 A1g 2220 2152 0.970 90 302
    2 A1g 928 909 0.980 90 303
    3 A1g 422 434 1.028 90 304
    4 A1u 140 131 0.937 90 305
    5 A2u 2211 2154 0.974 90 306
    6 A2u 855 844 0.986 90 307
    7 Eg 2217 2155 0.972 90 308
    8 Eg 946 929 0.982 90 309
    9 Eg 634 625 0.985 90 310
    10 Eu 2227 2179 0.978 90 311
    11 Eu 961 940 0.978 90 312
    12 Eu 376 379 1.008 90 313

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