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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/cc-pV(T+d)Z
Scale factor How many Source
Molecules Vibrations
0.965 ± 0.021 51 179 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4410 4401 0.998 1 1
LiH Lithium Hydride 1 Σ 1395 1405 1.008 2 2
NaH sodium hydride 1 Σ 1132 1172 1.035 3 3
CH Methylidyne 1 Σ 2835 2861 1.009 4 4
CN Cyano radical 1 Σ 2114 2069 0.978 5 5
N2 Nitrogen diatomic 1 Σg 2346 2359 1.005 6 6
OH Hydroxyl radical 1 Σ 3740 3738 0.999 7 7
BeO beryllium oxide 1 Σ 1458 1457 1.000 8 8
CO Carbon monoxide 1 Σ 2153 2170 1.008 9 9
MgO magnesium oxide 1 Σ 785 785 1.001 10 10
CS carbon monosulfide 1 Σ 1271 1285 1.011 11 11
HF Hydrogen fluoride 1 Σ 4181 4138 0.990 12 12
LiF lithium fluoride 1 Σ 909 911 1.002 13 13
CF Fluoromethylidyne 1 Σ 1321 1308 0.990 14 14
F2 Fluorine diatomic 1 Σg 919 917 0.997 15 15
NaF sodium fluoride 1 Σ 549 536 0.976 16 16
HCl Hydrogen chloride 1 Σ 3005 2991 0.995 17 17
Cl2 Chlorine diatomic 1 Σg 549 560 1.019 18 18
BeH2 beryllium dihydride 2 Σu 2237 2159 0.965 19 19
    3 Πu 710 698 0.984 19 20
MgH2 magnesium dihydride 2 Σu 1632 1572 0.963 20 21
    3 Πu 440 440 0.999 20 22
HCN Hydrogen cyanide 1 Σ 3444 3312 0.962 21 23
    2 Σ 2112 2089 0.989 21 24
    3 Π 716 712 0.994 21 25
HNC hydrogen isocyanide 1 Σ 3825 3653 0.955 22 26
    2 Σ 2046 2029 0.992 22 27
    3 Π 472 477 1.011 22 28
H2O Water 1 A1 3841 3657 0.952 23 29
    2 A1 1668 1595 0.956 23 30
    3 B2 3945 3756 0.952 23 31
LiOH lithium hydroxide 1 Σ 4021 3688 0.917 24 32
    2 Σ 961 871 0.906 24 33
    3 Π 324 257 0.791 24 34
HCO Formyl radical 1 A' 2690 2434 0.905 25 35
    2 A' 1893 1868 0.987 25 36
    3 A' 1123 1081 0.962 25 37
HO2 Hydroperoxy radical 1 A' 3676 3436 0.935 26 38
    2 A' 1437 1392 0.969 26 39
    3 A' 1135 1098 0.967 26 40
CO2 Carbon dioxide 1 Σg 1346 1333 0.990 27 41
    2 Σu 2396 2349 0.980 27 42
    3 Πu 660 667 1.010 27 43
H2S Hydrogen sulfide 1 A1 2723 2615 0.960 28 44
    2 A1 1209 1183 0.978 28 45
    3 B2 2737 2626 0.959 28 46
OCS Carbonyl sulfide 1 Σ 2093 2062 0.985 29 47
    2 Σ 869 859 0.988 29 48
    3 Π 523 520 0.994 29 49
SO2 Sulfur dioxide 1 A1 1169 1151 0.985 30 50
    2 A1 519 518 0.997 30 51
    3 B2 1389 1362 0.980 30 52
CS2 Carbon disulfide 1 Σg 668 658 0.986 31 53
    2 Σu 1558 1535 0.985 31 54
    3 Πu 402 397 0.989 31 55
CF2 Difluoromethylene 1 A1 1257 1225 0.974 32 56
    2 A1 673 667 0.991 32 57
    3 B2 1164 1114 0.958 32 58
FNO Nitrosyl fluoride 1 A' 1853 1844 0.995 33 59
    2 A' 804 766 0.953 33 60
    3 A' 549 520 0.947 33 61
F2O Difluorine monoxide 1 A1 950 928 0.977 34 62
    2 A1 469 461 0.983 34 63
    3 B2 867 831 0.958 34 64
ClCN chlorocyanogen 1 Σ 2240 2216 0.989 35 65
    2 Σ 740 744 1.005 35 66
    3 Π 384 378 0.984 35 67
AlH3 aluminum trihydride 1 A1' 1940 1900 0.979 36 68
    2 A2" 715 698 0.976 36 69
    3 E' 1944 1883 0.969 36 70
    4 E' 797 783 0.983 36 71
C2H2 Acetylene 1 Σg 3512 3374 0.961 37 72
    2 Σg 2001 1974 0.986 37 73
    3 Σu 3411 3289 0.964 37 74
    4 Πg 577 612 1.060 37 75
    5 Πu 746 730 0.979 37 76
NH3 Ammonia 1 A1 3471 3337 0.961 38 77
    2 A1 1112 950 0.854 38 78
    3 E 3596 3444 0.958 38 79
    4 E 1688 1627 0.964 38 80
C2N2 Cyanogen 1 Σg 2368 2330 0.984 39 81
    2 Σg 856 846 0.988 39 82
    3 Σu 2176 2158 0.992 39 83
    4 Πg 499 503 1.009 39 84
    5 Πu 236 234 0.990 39 85
H2CO Formaldehyde 1 A1 2929 2782 0.950 40 86
    2 A1 1781 1746 0.980 40 87
    3 A1 1543 1500 0.972 40 88
    4 B1 1192 1167 0.979 40 89
    5 B2 2996 2843 0.949 40 90
    6 B2 1274 1249 0.980 40 91
H2O2 Hydrogen peroxide 1 A 3810 3599 0.945 41 92
    2 A 1436 1402 0.976 41 93
    3 A 912 877 0.961 41 94
    4 A 363 371 1.023 41 95
    5 B 3809 3608 0.947 41 96
    6 B 1324 1266 0.956 41 97
H2CS Thioformaldehyde 1 A1 3083 2971 0.964 42 98
    2 A1 1500 1456 0.970 42 99
    3 A1 1069 1059 0.990 42 100
    4 B1 1008 990 0.982 42 101
    5 B2 3172 3025 0.953 42 102
    6 B2 1005 991 0.986 42 103
CF2O Carbonic difluoride 1 A1 1978 1928 0.975 43 104
    2 A1 984 965 0.981 43 105
    3 A1 588 584 0.993 43 106
    4 B1 786 774 0.985 43 107
    5 B2 1294 1249 0.965 43 108
    6 B2 626 626 1.000 43 109
BF3 Borane, trifluoro- 1 A1' 899 888 0.987 44 110
    2 A2" 700 691 0.987 44 111
    3 E' 1494 1449 0.970 44 112
    4 E' 483 480 0.993 44 113
CH4 Methane 1 A1 3036 2917 0.961 45 114
    2 E 1570 1534 0.977 45 115
    3 T2 3155 3019 0.957 45 116
    4 T2 1343 1306 0.972 45 117
HCOOH Formic acid 1 A' 3764 3570 0.949 46 118
    2 A' 3089 2943 0.953 46 119
    3 A' 1825 1770 0.970 46 120
    4 A' 1416 1387 0.980 46 121
    5 A' 1326 1229 0.927 46 122
    6 A' 1137 1105 0.972 46 123
    7 A' 629 625 0.993 46 124
    8 A" 1062 1033 0.973 46 125
    9 A" 677 638 0.943 46 126
CH3Cl Methyl chloride 1 A1 3080 2966 0.963 47 127
    2 A1 1385 1355 0.978 47 128
    3 A1 746 732 0.981 47 129
    4 E 3181 3042 0.956 47 130
    5 E 1493 1455 0.974 47 131
    6 E 1031 1015 0.984 47 132
C2H4 Ethylene 1 Ag 3159 3026 0.958 48 133
    2 Ag 1671 1623 0.971 48 134
    3 Ag 1369 1342 0.981 48 135
    4 Au 1046 1023 0.978 48 136
    5 B1u 3141 2989 0.951 48 137
    6 B1u 1478 1444 0.977 48 138
    7 B2g 942 940 0.998 48 139
    8 B2u 3248 3105 0.956 48 140
    9 B2u 821 826 1.007 48 141
    10 B3g 3221 3086 0.958 48 142
    11 B3g 1241 1217 0.980 48 143
    12 B3u 966 949 0.982 48 144
CH3OH Methyl alcohol 1 A' 3865 3681 0.952 49 145
    2 A' 3129 3000 0.959 49 146
    3 A' 3010 2844 0.945 49 147
    4 A' 1522 1477 0.970 49 148
    5 A' 1487 1455 0.979 49 149
    6 A' 1394 1345 0.965 49 150
    7 A' 1095 1060 0.968 49 151
    8 A' 1064 1033 0.971 49 152
    9 A" 3065 2960 0.966 49 153
    10 A" 1507 1477 0.980 49 154
    11 A" 1179 1165 0.988 49 155
    12 A" 304 200 0.657 49 156
CH2CCH2 allene 1 A1 3143 3015 0.959 50 157
    2 A1 1488 1443 0.970 50 158
    3 A1 1081 1073 0.993 50 159
    4 B1 871 865 0.993 50 160
    5 B2 3141 3007 0.957 50 161
    6 B2 2013 1957 0.972 50 162
    7 B2 1438 1398 0.972 50 163
    8 E 3225 3086 0.957 50 164
    9 E 1017 999 0.982 50 165
    10 E 857 841 0.981 50 166
    11 E 348 355 1.019 50 167
C2H6 Ethane 1 A1g 3040 2954 0.972 51 168
    2 A1g 1428 1388 0.972 51 169
    3 A1g 1015 995 0.980 51 170
    4 A1u 311 289 0.931 51 171
    5 A2u 3038 2896 0.953 51 172
    6 A2u 1407 1379 0.980 51 173
    7 Eg 3097 2969 0.959 51 174
    8 Eg 1511 1468 0.972 51 175
    9 Eg 1225 1190 0.971 51 176
    10 Eu 3120 2985 0.957 51 177
    11 Eu 1513 1469 0.971 51 178
    12 Eu 821 822 1.001 51 179

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.

40 100 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