return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 CCSD(T)/aug-cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.961 ± 0.014 74 246 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4401 4161 0.946 1 1
LiH Lithium Hydride 1 Σ 1389 1360 0.979 2 2
Li2 Lithium diatomic 1 Σg 346 346 1.000 3 3
NaH sodium hydride 1 Σ 1134 1133 0.999 4 4
Na2 Sodium diatomic 1 Σg 152 158 1.040 5 5
BeH beryllium monohydride 1 Σ 2051 1987 0.969 6 6
MgH magnesium monohydride 1 Σ 1489 1432 0.962 7 7
BH Boron monohydride 1 Σ 2358 2269 0.962 8 8
SiH Silylidyne 1 Σ 2043 1971 0.965 9 9
CN Cyano radical 1 Σ 2125 2042 0.961 10 10
N2 Nitrogen diatomic 1 Σg 2355 2330 0.989 11 11
    1 Σg 1737 1733 0.998 11 12
PH phosphorus monohydride 1 Σ 2366 2276 0.962 12 13
P2 Phosphorus diatomic 1 Σg 780 775 0.993 13 14
OH Hydroxyl radical 1 Σ 3735 3570 0.956 14 15
LiO lithium oxide 1 Σ 800 799 0.999 15 16
BeO beryllium oxide 1 Σ 1470 1435 0.976 16 17
BO boron monoxide 1 Σ 1884 1862 0.988 17 18
CO Carbon monoxide 1 Σ 2160 2143 0.992 18 19
    1 Σ 1791     18 20
NaO sodium monoxide 1 Σ 474     19 21
HS Mercapto radical 1 Σ 2696 2599 0.964 20 22
SO Sulfur monoxide 1 Σ 1151 1138 0.989 21 23
    1 Σ 1096 1054 0.962 21 24
S2 Sulfur diatomic 1 Σg 724 720 0.995 22 25
HF Hydrogen fluoride 1 Σ 4142 3961 0.956 23 26
LiF lithium fluoride 1 Σ 895 896 1.001 24 27
CF Fluoromethylidyne 1 Σ 1303 1286 0.987 25 28
F2 Fluorine diatomic 1 Σg 921 894 0.970 26 29
NaF sodium fluoride 1 Σ 534 529 0.991 27 30
SiF silicon monofluoride 1 Σ 851 848 0.996 28 31
SF Monosulfur monofluoride 1 Σ 835 829 0.992 29 32
HCl Hydrogen chloride 1 Σ 2989 2886 0.965 30 33
LiCl lithium chloride 1 Σ 632 634 1.003 31 34
ClF Chlorine monofluoride 1 Σ 783 773 0.988 32 35
NaCl Sodium Chloride 1 Σ 351 361 1.029 33 36
AlCl Aluminum monochloride 1 Σ 478 478 0.999 34 37
SCl sulfur monochloride 1 Σ 573 577 1.006 35 38
Cl2 Chlorine diatomic 1 Σg 553 554 1.002 36 39
BeH2 beryllium dihydride 2 Σu 2247 2159 0.961 37 40
    3 Πu 714 698 0.978 37 41
MgH2 magnesium dihydride 2 Σu 1625 1572 0.967 38 42
    3 Πu 438 440 1.003 38 43
SiH2 silicon dihydride 1 A1 2071 1996 0.964 39 44
    2 A1 1019 999 0.981 39 45
    3 B2 2070 1993 0.963 39 46
HCN Hydrogen cyanide 1 Σ 3438 3312 0.963 40 47
    2 Σ 2121 2089 0.985 40 48
    3 Π 721 712 0.988 40 49
H2O Water 1 A1 3831 3657 0.955 41 50
    2 A1 1650 1595 0.967 41 51
    3 B2 3941 3756 0.953 41 52
HBO Boron hydride oxide 1 Σ 2889 2850 0.987 42 53
    2 Σ 1833 1826 0.996 42 54
    3 Π 763 756 0.991 42 55
HO2 Hydroperoxy radical 1 A' 3660 3436 0.939 43 56
    2 A' 1440 1392 0.967 43 57
    3 A' 1143 1098 0.961 43 58
CO2 Carbon dioxide 1 Σg 1350 1333 0.988 44 59
    2 Σu 2389 2349 0.983 44 60
    3 Πu 670 667 0.995 44 61
N2O Nitrous oxide 1 Σ 2282 2224 0.974 45 62
    2 Σ 1300 1285 0.989 45 63
    3 Π 598 589 0.985 45 64
H2S Hydrogen sulfide 1 A1 2714 2615 0.964 46 65
    2 A1 1209 1183 0.978 46 66
    3 B2 2730 2626 0.962 46 67
OCS Carbonyl sulfide 1 Σ 2089 2062 0.987 47 68
    2 Σ 870 859 0.987 47 69
    3 Π 523 520 0.994 47 70
CF2 Difluoromethylene 1 A1 1243 1225 0.985 48 71
    2 A1 673 667 0.991 48 72
    3 B2 1141 1114 0.977 48 73
HOCl hypochlorous acid 1 A' 3796 3609 0.951 49 74
    2 A' 1271 1239 0.975 49 75
    3 A' 738 724 0.981 49 76
BH3 boron trihydride 2 A2" 1157 1148 0.992 50 77
    3 E' 2699 2602 0.964 50 78
    4 E' 1218 1197 0.982 50 79
AlH3 aluminum trihydride 1 A1' 1949 1900 0.975 51 80
    2 A2" 713 698 0.979 51 81
    3 E' 1953 1883 0.964 51 82
    4 E' 798 783 0.982 51 83
C2H2 Acetylene 1 Σg 3503 3374 0.963 52 84
    2 Σg 2004 1974 0.985 52 85
    3 Σu 3410 3289 0.964 52 86
    4 Πg 606 612 1.009 52 87
    5 Πu 745 730 0.979 52 88
SiH3 Silyl radical 1 A1 2229 2136 0.958 53 89
    2 A1 766 728 0.950 53 90
    3 E 2261 2185 0.966 53 91
    4 E 940 922 0.980 53 92
NH3 Ammonia 1 A1 3476 3337 0.960 54 93
    2 A1 1059 950 0.897 54 94
    3 E 3608 3444 0.955 54 95
    4 E 1674 1627 0.972 54 96
C2N2 Cyanogen 1 Σg 2372 2330 0.982 55 97
    2 Σg 860 846 0.984 55 98
    3 Σu 2186 2158 0.987 55 99
    4 Πg 499 503 1.008 55 100
    5 Πu 234 234 1.002 55 101
PH3 Phosphine 1 A1 2417 2323 0.961 56 102
    2 A1 1010 992 0.982 56 103
    3 E 2425 2328 0.960 56 104
    4 E 1141 1118 0.980 56 105
H2CO Formaldehyde 1 A1 2933 2782 0.948 57 106
    2 A1 1775 1746 0.984 57 107
    3 A1 1533 1500 0.979 57 108
    4 B1 1186 1167 0.984 57 109
    5 B2 3005 2843 0.946 57 110
    6 B2 1267 1249 0.985 57 111
H2O2 Hydrogen peroxide 1 A 3798 3599 0.948 58 112
    2 A 1433 1402 0.978 58 113
    3 A 908 877 0.966 58 114
    4 A 373 371 0.994 58 115
    5 B 3798 3608 0.950 58 116
    6 B 1327 1266 0.954 58 117
H2CS Thioformaldehyde 1 A1 3085 2971 0.963 59 118
    2 A1 1492 1456 0.975 59 119
    3 A1 1071 1059 0.989 59 120
    4 B1 1001 990 0.989 59 121
    5 B2 3177 3025 0.952 59 122
    6 B2 1000 991 0.991 59 123
H2S2 Disulfane 1 A 2672 2556 0.956 60 124
    2 A 901 882 0.979 60 125
    3 A 522 515 0.986 60 126
    4 A 430 417 0.970 60 127
    5 B 2675 2559 0.957 60 128
    6 B 900 878 0.976 60 129
BF3 Borane, trifluoro- 1 A1' 894 888 0.994 61 130
    2 A2" 693 691 0.998 61 131
    3 E' 1474 1449 0.983 61 132
    4 E' 479 480 1.002 61 133
AlF3 Aluminum trifluoride 1 A1' 698 690 0.989 62 134
    2 A2" 296 297 1.002 62 135
    3 E' 964 935 0.970 62 136
    4 E' 247 263 1.065 62 137
CH4 Methane 1 A1 3033 2917 0.962 63 138
    2 E 1569 1534 0.978 63 139
    3 T2 3155 3019 0.957 63 140
    4 T2 1344 1306 0.972 63 141
SiH4 Silane 1 A1 2259 2187 0.968 64 142
    2 E 983 975 0.992 64 143
    3 T2 2263 2191 0.968 64 144
    4 T2 929 914 0.984 64 145
NH2OH hydroxylamine 1 A' 3848 3650 0.949 65 146
    2 A' 3458 3294 0.953 65 147
    3 A' 1668 1605 0.962 65 148
    4 A' 1408 1353 0.961 65 149
    5 A' 1157 1115 0.964 65 150
    6 A' 935 895 0.958 65 151
    7 A" 3543 3359 0.948 65 152
    8 A" 1335 1295 0.970 65 153
    9 A" 406 386 0.950 65 154
CH2CO Ketene 1 A1 3196 3070 0.961 66 155
    2 A1 2192 2152 0.982 66 156
    3 A1 1413 1388 0.982 66 157
    4 A1 1154 1118 0.969 66 158
    5 B1 588 588 1.000 66 159
    6 B1 518 528 1.020 66 160
    7 B2 3304 3166 0.958 66 161
    8 B2 991 977 0.986 66 162
    9 B2 436 433 0.993 66 163
HCOOH Formic acid 1 A' 3763 3570 0.949 67 164
    2 A' 3092 2943 0.952 67 165
    3 A' 1811 1770 0.977 67 166
    4 A' 1408 1387 0.985 67 167
    5 A' 1315 1229 0.935 67 168
    6 A' 1134 1105 0.974 67 169
    7 A' 630 625 0.992 67 170
    8 A" 1056 1033 0.978 67 171
    9 A" 668 638 0.955 67 172
CH3F Methyl fluoride 1 A1 3048 2930 0.961 68 173
    2 A1 1492 1464 0.981 68 174
    3 A1 1074 1049 0.977 68 175
    4 E 3140 3006 0.957 68 176
    5 E 1509 1467 0.972 68 177
    6 E 1205 1182 0.981 68 178
CH3Cl Methyl chloride 1 A1 3079 2966 0.963 69 179
    2 A1 1386 1355 0.977 69 180
    3 A1 747 732 0.979 69 181
    4 E 3184 3042 0.955 69 182
    5 E 1496 1455 0.973 69 183
    6 E 1036 1015 0.980 69 184
C2H4 Ethylene 1 Ag 3155 3026 0.959 70 185
    2 Ag 1669 1623 0.972 70 186
    3 Ag 1367 1342 0.982 70 187
    4 Au 1050 1023 0.975 70 188
    5 B1u 3139 2989 0.952 70 189
    6 B1u 1475 1444 0.978 70 190
    7 B2g 951 940 0.988 70 191
    8 B2u 3247 3105 0.956 70 192
    9 B2u 823 826 1.003 70 193
    10 B3g 3221 3086 0.958 70 194
    11 B3g 1247 1217 0.976 70 195
    12 B3u 964 949 0.985 70 196
N2H4 Hydrazine 1 A 3580 3398 0.949 71 197
    2 A 3484 3329 0.955 71 198
    3 A 1689 1642 0.972 71 199
    4 A 1340 1275 0.951 71 200
    5 A 1122 1076 0.959 71 201
    6 A 846 780 0.922 71 202
    7 A 412 377 0.915 71 203
    8 B 3584 3350 0.935 71 204
    9 B 3475 3314 0.954 71 205
    10 B 1676 1628 0.972 71 206
    11 B 1307 1275 0.975 71 207
    12 B 1015 966 0.952 71 208
CH3OH Methyl alcohol 1 A' 3860 3681 0.954 72 209
    2 A' 3136 3000 0.956 72 210
    3 A' 3018 2844 0.942 72 211
    4 A' 1520 1477 0.972 72 212
    5 A' 1483 1455 0.981 72 213
    6 A' 1381 1345 0.974 72 214
    7 A' 1087 1060 0.976 72 215
    8 A' 1059 1033 0.975 72 216
    9 A" 3078 2960 0.962 72 217
    10 A" 1510 1477 0.978 72 218
    11 A" 1178 1165 0.989 72 219
    12 A" 299 200 0.670 72 220
CH3SH Methanethiol 1 A' 3154 3000 0.951 73 221
    2 A' 3059 2931 0.958 73 222
    3 A' 2708 2597 0.959 73 223
    4 A' 1496 1475 0.986 73 224
    5 A' 1362 1335 0.980 73 225
    6 A' 1099 1074 0.977 73 226
    7 A' 800 803 1.004 73 227
    8 A' 725 708 0.977 73 228
    9 A" 3153 3000 0.952 73 229
    10 A" 1484 1430 0.964 73 230
    11 A" 977 976 0.999 73 231
B2H6 Diborane 1 Ag 2626 2530 0.964 74 232
    2 Ag 2189 2088 0.954 74 233
    3 Ag 1206 1183 0.981 74 234
    4 Ag 817 790 0.968 74 235
    5 Au 853 833 0.977 74 236
    6 B1g 2704 2596 0.960 74 237
    7 B1g 939 915 0.974 74 238
    8 B1u 2019 1930 0.956 74 239
    9 B1u 993 973 0.979 74 240
    10 B2g 1900 1760 0.926 74 241
    11 B2g 894 860 0.961 74 242
    12 B2u 2717 2609 0.960 74 243
    13 B2u 968 949 0.980 74 244
    14 B2u 367 369 1.004 74 245
    15 B3g 1055 1020 0.967 74 246
    16 B3u 2611 2520 0.965 74 247
    17 B3u 1756 1603 0.913 74 248
    18 B3u 1196 1172 0.980 74 249

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.

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