return to home page Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) 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)=FULL/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.964 ± 0.021 51 181 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1405 1360 0.968 1 1
Li2 Lithium diatomic 1 Σg 343 346 1.008 2 2
NaH sodium hydride 1 Σ 1158 1133 0.979 3 3
Na2 Sodium diatomic 1 Σg 180 158 0.876 4 4
BeH beryllium monohydride 1 Σ 2142 1987 0.928 5 5
CH Methylidyne 1 Σ 2916 2733 0.937 6 6
C2 Carbon diatomic 1 Σg 1878 1827 0.973 7 7
CN Cyano radical 1 Σ 2144 2042 0.953 8 8
N2 Nitrogen diatomic 1 Σg 2369 2330 0.983 9 9
P2 Phosphorus diatomic 1 Σg 780 775 0.994 10 10
BeO beryllium oxide 1 Σ 1487 1435 0.965 11 11
CO Carbon monoxide 1 Σ 2173 2143 0.986 12 12
HS Mercapto radical 1 Σ 2706 2599 0.961 13 13
SO Sulfur monoxide 1 Σ 1142 1138 0.997 14 14
SiS silicon monosulfide 1 Σ 745 744 1.000 15 15
HF Hydrogen fluoride 1 Σ 4143 3961 0.956 16 16
F2 Fluorine diatomic 1 Σg 924 894 0.968 17 17
SF Monosulfur monofluoride 1 Σ 835 829 0.993 18 18
HCl Hydrogen chloride 1 Σ 3006 2886 0.960 19 19
BeCl beryllium monochloride 1 Σ 859 847 0.985 20 20
ClF Chlorine monofluoride 1 Σ 781 773 0.991 21 21
NaCl Sodium Chloride 1 Σ 351 361 1.030 22 22
AlCl Aluminum monochloride 1 Σ 480 478 0.995 23 23
SCl sulfur monochloride 1 Σ 571 577 1.011 24 24
Cl2 Chlorine diatomic 1 Σg 549 554 1.010 25 25
BeH2 beryllium dihydride 2 Σu 2199 2159 0.982 26 26
    3 Πu 665 698 1.050 26 27
SiH2 silicon dihydride 1 A1 2067 1996 0.966 27 28
    2 A1 1026 999 0.974 27 29
    3 B2 2066 1993 0.965 27 30
HCN Hydrogen cyanide 1 Σ 3467 3312 0.955 28 31
    2 Σ 2133 2089 0.979 28 32
    3 Π 700 712 1.018 28 33
H2O Water 1 A1 3839 3657 0.953 29 34
    2 A1 1641 1595 0.972 29 35
    3 B2 3943 3756 0.953 29 36
CO2 Carbon dioxide 1 Σg 1357 1333 0.982 30 37
    2 Σu 2398 2349 0.980 30 38
    3 Πu 673 667 0.991 30 39
N2O Nitrous oxide 1 Σ 2579 2224 0.862 31 40
    2 Σ 1374 1285 0.935 31 41
    3 Π 515 589 1.144 31 42
H2S Hydrogen sulfide 1 A1 2723 2615 0.960 32 43
    2 A1 1222 1183 0.968 32 44
    3 B2 2734 2626 0.961 32 45
SO2 Sulfur dioxide 1 A1 1143 1151 1.007 33 46
    2 A1 508 518 1.019 33 47
    3 B2 1339 1362 1.017 33 48
BH3 boron trihydride 2 A2" 1164 1148 0.986 34 49
    3 E' 2721 2602 0.956 34 50
    4 E' 1228 1197 0.975 34 51
AlH3 aluminum trihydride 1 A1' 1937 1900 0.981 35 52
    2 A2" 731 698 0.955 35 53
    3 E' 1937 1883 0.972 35 54
    4 E' 770 783 1.017 35 55
C2H2 Acetylene 1 Σg 3539 3374 0.953 36 56
    2 Σg 2011 1974 0.982 36 57
    3 Σu 3377 3289 0.974 36 58
    4 Πg 634 612 0.965 36 59
    5 Πu 752 730 0.970 36 60
NH3 Ammonia 1 A1 3500 3337 0.954 37 61
    2 A1 1051 950 0.904 37 62
    3 E 3611 3444 0.954 37 63
    4 E 1673 1627 0.973 37 64
H2CO Formaldehyde 1 A1 2958 2782 0.940 38 65
    2 A1 1780 1746 0.981 38 66
    3 A1 1539 1500 0.975 38 67
    4 B1 1188 1167 0.982 38 68
    5 B2 2991 2843 0.951 38 69
    6 B2 1263 1249 0.989 38 70
H2S2 Disulfane 1 A 2680 2556 0.954 39 71
    2 A 904 882 0.976 39 72
    3 A 521 515 0.987 39 73
    4 A 434 417 0.961 39 74
    5 B 2681 2559 0.954 39 75
    6 B 899 878 0.977 39 76
BF3 Borane, trifluoro- 1 A1' 900 888 0.987 40 77
    2 A2" 702 691 0.984 40 78
    3 E' 1484 1449 0.976 40 79
    4 E' 481 480 0.999 40 80
AlF3 Aluminum trifluoride 1 A1' 698 690 0.988 41 81
    2 A2" 310 297 0.959 41 82
    3 E' 962 935 0.972 41 83
    4 E' 226 263 1.162 41 84
BCl3 Borane, trichloro- 1 A1' 482 471 0.976 42 85
    2 A2" 462 460 0.995 42 86
    3 E' 980 956 0.975 42 87
    4 E' 256 243 0.949 42 88
CH4 Methane 1 A1 3043 2917 0.959 43 89
    2 E 1584 1534 0.968 43 90
    3 T2 3147 3019 0.959 43 91
    4 T2 1356 1306 0.963 43 92
HCOOH Formic acid 1 A' 3767 3570 0.948 44 93
    2 A' 3099 2943 0.950 44 94
    3 A' 1818 1770 0.973 44 95
    4 A' 1414 1387 0.981 44 96
    5 A' 1317 1229 0.933 44 97
    6 A' 1140 1105 0.969 44 98
    7 A' 633 625 0.988 44 99
    8 A" 1070 1033 0.966 44 100
    9 A" 673 638 0.948 44 101
C2H4 Ethylene 1 Ag 3174 3026 0.954 45 102
    2 Ag 1679 1623 0.966 45 103
    3 Ag 1370 1342 0.980 45 104
    4 Au 1010 1023 1.013 45 105
    5 B1u 3140 2989 0.952 45 106
    6 B1u 1477 1444 0.977 45 107
    7 B2g 929 940 1.011 45 108
    8 B2u 3235 3105 0.960 45 109
    9 B2u 805 826 1.026 45 110
    10 B3g 3201 3086 0.964 45 111
    11 B3g 1242 1217 0.980 45 112
    12 B3u 964 949 0.984 45 113
CH3OH Methyl alcohol 1 A' 3865 3681 0.952 46 114
    2 A' 3129 3000 0.959 46 115
    3 A' 3028 2844 0.939 46 116
    4 A' 1534 1477 0.963 46 117
    5 A' 1491 1455 0.976 46 118
    6 A' 1384 1345 0.972 46 119
    7 A' 1089 1060 0.974 46 120
    8 A' 1061 1033 0.974 46 121
    9 A" 3069 2960 0.964 46 122
    10 A" 1525 1477 0.969 46 123
    11 A" 1190 1165 0.979 46 124
    12 A" 288 200 0.694 46 125
CHONH2 formamide 1 A' 3754 3564 0.949 47 126
    2 A' 3620 3439 0.950 47 127
    3 A' 3002 2854 0.950 47 128
    4 A' 1798 1754 0.976 47 129
    5 A' 1632 1577 0.967 47 130
    6 A' 1424 1390 0.976 47 131
    7 A' 1277 1258 0.986 47 132
    8 A' 1050 1046 0.996 47 133
    9 A' 562 581 1.033 47 134
    10 A" 1063 1021 0.961 47 135
    11 A" 634 603 0.950 47 136
    12 A" 93 289 3.089 47 137
C2H6 Ethane 1 A1g 3047 2954 0.970 48 138
    2 A1g 1438 1388 0.965 48 139
    3 A1g 1018 995 0.978 48 140
    4 A1u 300 289 0.963 48 141
    5 A2u 3046 2896 0.951 48 142
    6 A2u 1415 1379 0.974 48 143
    7 Eg 3089 2969 0.961 48 144
    8 Eg 1524 1468 0.963 48 145
    9 Eg 1235 1190 0.964 48 146
    10 Eu 3111 2985 0.959 48 147
    11 Eu 1522 1469 0.965 48 148
    12 Eu 826 822 0.996 48 149
C3H5 Allyl radical 1 A1 3244 3114 0.960 49 150
    2 A1 3166 3048 0.963 49 151
    4 A1 1524 1488 0.976 49 152
    5 A1 1274 1245 0.978 49 153
    6 A1 1038 1066 1.027 49 154
    7 A1 415 427 1.029 49 155
    9 A2 512 549 1.071 49 156
    10 B1 1009 968 0.959 49 157
    11 B1 818 802 0.980 49 158
    12 B1 520 518 0.996 49 159
    13 B2 3239 3105 0.959 49 160
    14 B2 3153 3016 0.957 49 161
    15 B2 1521 1463 0.962 49 162
    16 B2 1419 1389 0.979 49 163
    17 B2 1184 1182 0.999 49 164
C3H6 Cyclopropane 1 A1' 3170 3038 0.958 50 165
    2 A1' 1532 1479 0.965 50 166
    3 A1' 1221 1188 0.973 50 167
    4 A1" 1146 1126 0.983 50 168
    5 A2' 1079 1070 0.992 50 169
    6 A2" 3239 3103 0.958 50 170
    7 A2" 849 854 1.006 50 171
    8 E' 3155 3025 0.959 50 172
    9 E' 1481 1438 0.971 50 173
    10 E' 1050 1029 0.980 50 174
    11 E' 893 866 0.969 50 175
    12 E" 3216 3082 0.958 50 176
    13 E" 1216 1188 0.977 50 177
    14 E" 732 739 1.010 50 178

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.

40 100 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