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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/cc-pCVDZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.024 58 191 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1380 1360 0.985 1 1
Li2 Lithium diatomic 1 Σg 347 346 0.999 2 2
Na2 Sodium diatomic 1 Σg 153 158 1.032 3 3
BeH beryllium monohydride 1 Σ 2033 1987 0.977 4 4
C2 Carbon diatomic 1 Σg 1827 1827 1.000 5 5
SiH Silylidyne 1 Σ 2021 1971 0.975 6 6
CN Cyano radical 1 Σ 2091 2042 0.977 7 7
N2 Nitrogen diatomic 1 Σg 2341 2330 0.995 8 8
P2 Phosphorus diatomic 1 Σg 759 775 1.021 9 9
OH Hydroxyl radical 1 Σ 3704 3570 0.964 10 10
CO Carbon monoxide 1 Σ 2146 2143 0.998 11 11
MgO magnesium oxide 1 Σ 740 775 1.048 12 12
SiO Silicon monoxide 1 Σ 1152 1230 1.068 13 13
SO Sulfur monoxide 1 Σ 1082 1138 1.051 14 14
S2 Sulfur diatomic 1 Σg 703 720 1.024 15 15
HF Hydrogen fluoride 1 Σ 4156 3961 0.953 16 16
LiF lithium fluoride 1 Σ 955 896 0.938 17 17
NF nitrogen fluoride 1 Σ 1121 1123 1.002 18 18
F2 Fluorine diatomic 1 Σg 784 894 1.140 19 19
NaF sodium fluoride 1 Σ 584 529 0.905 20 20
AlF Aluminum monofluoride 1 Σ 785 793 1.010 21 21
HCl Hydrogen chloride 1 Σ 3028 2886 0.953 22 22
LiCl lithium chloride 1 Σ 620 634 1.022 23 23
ClF Chlorine monofluoride 1 Σ 713 773 1.086 24 24
NaCl Sodium Chloride 1 Σ 352 361 1.026 25 25
Cl2 Chlorine diatomic 1 Σg 512 554 1.083 26 26
BeH2 beryllium dihydride 2 Σu 2248 2159 0.960 27 27
    3 Πu 725 698 0.963 27 28
MgH2 magnesium dihydride 2 Σu 1608 1572 0.978 28 29
    3 Πu 439 440 1.003 28 30
HCN Hydrogen cyanide 1 Σ 3449 3312 0.960 29 31
    2 Σ 2099 2089 0.995 29 32
    3 Π 711 712 1.002 29 33
H2O Water 1 A1 3825 3657 0.956 30 34
    2 A1 1691 1595 0.943 30 35
    3 B2 3931 3756 0.955 30 36
CO2 Carbon dioxide 1 Σg 1340 1333 0.995 31 37
    2 Σu 2401 2349 0.978 31 38
    3 Πu 652 667 1.022 31 39
N2O Nitrous oxide 1 Σ 2288 2224 0.972 32 40
    2 Σ 1309 1285 0.981 32 41
    3 Π 583 589 1.011 32 42
H2S Hydrogen sulfide 1 A1 2736 2615 0.956 33 43
    2 A1 1209 1183 0.979 33 44
    3 B2 2759 2626 0.952 33 45
SO2 Sulfur dioxide 1 A1 1075 1151 1.071 34 46
    2 A1 495 518 1.046 34 47
    3 B2 1269 1362 1.073 34 48
CS2 Carbon disulfide 1 Σg 665 658 0.990 35 49
    2 Σu 1552 1535 0.989 35 50
    3 Πu 396 397 1.002 35 51
FNO Nitrosyl fluoride 1 A' 1874 1844 0.984 36 52
    2 A' 787 766 0.973 36 53
    3 A' 519 520 1.002 36 54
HOCl hypochlorous acid 1 A' 3778 3609 0.955 37 55
    2 A' 1242 1239 0.997 37 56
    3 A' 679 724 1.067 37 57
BH3 boron trihydride 2 A2" 1159 1148 0.990 38 58
    3 E' 2698 2602 0.964 38 59
    4 E' 1216 1197 0.984 38 60
AlH3 aluminum trihydride 1 A1' 1911 1900 0.994 39 61
    2 A2" 720 698 0.969 39 62
    3 E' 1921 1883 0.980 39 63
    4 E' 791 783 0.990 39 64
C2H2 Acetylene 1 Σg 3502 3374 0.963 40 65
    2 Σg 1986 1974 0.994 40 66
    3 Σu 3411 3289 0.964 40 67
    4 Πg 537 612 1.140 40 68
    5 Πu 738 730 0.990 40 69
PH3 Phosphine 1 A1 2418 2323 0.961 41 70
    2 A1 1035 992 0.958 41 71
    3 E 2432 2328 0.957 41 72
    4 E 1144 1118 0.977 41 73
P4 Phosphorus tetramer 1 A1 596 601 1.008 42 74
    2 E 354 361 1.019 42 75
    3 T2 447 467 1.044 42 76
H2CO Formaldehyde 1 A1 2926 2782 0.951 43 77
    2 A1 1789 1746 0.976 43 78
    3 A1 1538 1500 0.976 43 79
    4 B1 1179 1167 0.990 43 80
    5 B2 2989 2843 0.951 43 81
    6 B2 1268 1249 0.985 43 82
H2O2 Hydrogen peroxide 1 A 3788 3599 0.950 44 83
    2 A 1434 1402 0.978 44 84
    3 A 863 877 1.016 44 85
    4 A 329 371 1.127 44 86
    5 B 3786 3608 0.953 44 87
    6 B 1297 1266 0.976 44 88
H2CS Thioformaldehyde 1 A1 3089 2971 0.962 45 89
    2 A1 1491 1456 0.976 45 90
    3 A1 1069 1059 0.991 45 91
    4 B1 998 990 0.992 45 92
    5 B2 3187 3025 0.949 45 93
    6 B2 999 991 0.992 45 94
H2S2 Disulfane 1 A 2687 2556 0.951 46 95
    2 A 891 882 0.990 46 96
    3 A 503 515 1.023 46 97
    4 A 419 417 0.995 46 98
    5 B 2689 2559 0.951 46 99
    6 B 894 878 0.982 46 100
BF3 Borane, trifluoro- 1 A1' 868 888 1.023 47 101
    2 A2" 713 691 0.969 47 102
    3 E' 1470 1449 0.986 47 103
    4 E' 483 480 0.993 47 104
AlF3 Aluminum trifluoride 1 A1' 669 690 1.031 48 105
    2 A2" 293 297 1.014 48 106
    3 E' 942 935 0.992 48 107
    4 E' 235 263 1.120 48 108
BCl3 Borane, trichloro- 1 A1' 482 471 0.978 49 109
    2 A2" 464 460 0.991 49 110
    3 E' 997 956 0.959 49 111
    4 E' 259 243 0.938 49 112
CH4 Methane 1 A1 3042 2917 0.959 50 113
    2 E 1554 1534 0.987 50 114
    3 T2 3179 3019 0.950 50 115
    4 T2 1336 1306 0.978 50 116
SiH4 Silane 1 A1 2242 2187 0.975 51 117
    2 E 979 975 0.996 51 118
    3 T2 2254 2191 0.972 51 119
    4 T2 925 914 0.988 51 120
HCOOH Formic acid 1 A' 3746 3570 0.953 52 121
    2 A' 3085 2943 0.954 52 122
    3 A' 1845 1770 0.959 52 123
    4 A' 1417 1387 0.979 52 124
    5 A' 1337 1229 0.919 52 125
    6 A' 1149 1105 0.962 52 126
    7 A' 631 625 0.991 52 127
    8 A" 1057 1033 0.977 52 128
    9 A" 694 638 0.919 52 129
CH3Cl Methyl chloride 1 A1 3082 2966 0.962 53 130
    2 A1 1381 1355 0.981 53 131
    3 A1 749 732 0.978 53 132
    4 E 3195 3042 0.952 53 133
    5 E 1479 1455 0.983 53 134
    6 E 1027 1015 0.988 53 135
C2H4 Ethylene 1 Ag 3166 3026 0.956 54 136
    2 Ag 1673 1623 0.970 54 137
    3 Ag 1359 1342 0.987 54 138
    4 Au 1033 1023 0.990 54 139
    5 B1u 3147 2989 0.950 54 140
    6 B1u 1463 1444 0.987 54 141
    7 B2g 913 940 1.030 54 142
    8 B2u 3263 3105 0.952 54 143
    9 B2u 820 826 1.007 54 144
    10 B3g 3237 3086 0.953 54 145
    11 B3g 1230 1217 0.989 54 146
    12 B3u 952 949 0.997 54 147
CH2CCH2 allene 1 A1 1077 3015 2.800 55 148
    8 E 1480 3086 2.086 55 149
    9 E 1014 999 0.985 55 150
    10 E 835 841 1.008 55 151
    11 E 342 355 1.038 55 152
C2H4O Ethylene oxide 1 A1 3117 3006 0.964 56 153
    2 A1 1546 1467 0.949 56 154
    3 A1 1300 1267 0.975 56 155
    4 A1 1155 1146 0.992 56 156
    5 A1 898 857 0.955 56 157
    6 A2 3199 3063 0.958 56 158
    7 A2 1168 1050 0.899 56 159
    8 A2 1039 1020 0.982 56 160
    9 B1 3214 3065 0.954 56 161
    10 B1 1165 1146 0.984 56 162
    11 B1 814 797 0.979 56 163
    12 B2 3107 3006 0.967 56 164
    13 B2 1499 1459 0.973 56 165
    14 B2 1140 1159 1.017 56 166
    15 B2 848 824 0.972 56 167
C2H6 Ethane 1 A1g 3050 2954 0.969 57 168
    2 A1g 1429 1388 0.972 57 169
    3 A1g 1026 995 0.970 57 170
    4 A1u 326 289 0.886 57 171
    5 A2u 3044 2896 0.951 57 172
    6 A2u 1397 1379 0.987 57 173
    7 Eg 3119 2969 0.952 57 174
    8 Eg 1496 1468 0.981 57 175
    9 Eg 1219 1190 0.976 57 176
    10 Eu 3140 2985 0.950 57 177
    11 Eu 1499 1469 0.980 57 178
    12 Eu 818 822 1.005 57 179

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