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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 1405 1.018 1 1
Li2 Lithium diatomic 1 Σg 347 351 1.014 2 2
Na2 Sodium diatomic 1 Σg 153 159 1.041 3 3
BeH beryllium monohydride 1 Σ 2033 2061 1.014 4 4
C2 Carbon diatomic 1 Σg 1827 1855 1.015 5 5
SiH Silylidyne 1 Σ 2021 2043 1.011 6 6
CN Cyano radical 1 Σ 2092 2069 0.989 7 7
N2 Nitrogen diatomic 1 Σg 2341 2359 1.007 8 8
P2 Phosphorus diatomic 1 Σg 759 781 1.028 9 9
OH Hydroxyl radical 1 Σ 3704 3738 1.009 10 10
CO Carbon monoxide 1 Σ 2146 2170 1.011 11 11
MgO magnesium oxide 1 Σ 740 785 1.062 12 12
SiO Silicon monoxide 1 Σ 1152 1242 1.078 13 13
SO Sulfur monoxide 1 Σ 1082 1151 1.063 14 14
S2 Sulfur diatomic 1 Σg 703 726 1.032 15 15
HF Hydrogen fluoride 1 Σ 4156 4138 0.996 16 16
LiF lithium fluoride 1 Σ 955 911 0.954 17 17
NF nitrogen fluoride 1 Σ 1121 1141 1.018 18 18
F2 Fluorine diatomic 1 Σg 784 917 1.169 19 19
NaF sodium fluoride 1 Σ 584 536 0.918 20 20
AlF Aluminum monofluoride 1 Σ 785 802 1.022 21 21
HCl Hydrogen chloride 1 Σ 3028 2991 0.988 22 22
LiCl lithium chloride 1 Σ 620 643 1.037 23 23
ClF Chlorine monofluoride 1 Σ 713 783 1.100 24 24
NaCl Sodium Chloride 1 Σ 352 365 1.036 25 25
Cl2 Chlorine diatomic 1 Σg 512 560 1.093 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 3824 3657 0.956 30 34
    2 A1 1691 1595 0.943 30 35
    3 B2 3931 3756 0.956 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 2282 0.997 32 40
    2 Σ 1309 1298 0.991 32 41
    3 Π 583 596 1.023 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 3083 2966 0.962 53 130
    2 A1 1381 1355 0.981 53 131
    3 A1 748 732 0.979 53 132
    4 E 3196 3042 0.952 53 133
    5 E 1479 1455 0.983 53 134
    6 E 1027 1015 0.989 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 3150 3015 0.957 55 148
    2 A1 1480 1443 0.975 55 149
    3 A1 1077 1073 0.997 55 150
    4 B1 856 865 1.010 55 151
    5 B2 3149 3007 0.955 55 152
    6 B2 2014 1957 0.972 55 153
    7 B2 1427 1398 0.980 55 154
    8 E 3244 3086 0.951 55 155
    9 E 1014 999 0.985 55 156
    10 E 835 841 1.008 55 157
    11 E 342 355 1.038 55 158
C2H4O Ethylene oxide 1 A1 3117 3006 0.964 56 159
    2 A1 1546 1467 0.949 56 160
    3 A1 1300 1267 0.975 56 161
    4 A1 1155 1146 0.992 56 162
    5 A1 898 857 0.955 56 163
    6 A2 3199 3063 0.958 56 164
    7 A2 1168 1050 0.899 56 165
    8 A2 1039 1020 0.982 56 166
    9 B1 3214 3065 0.954 56 167
    10 B1 1165 1146 0.984 56 168
    11 B1 814 797 0.979 56 169
    12 B2 3107 3006 0.967 56 170
    13 B2 1499 1459 0.973 56 171
    14 B2 1140 1159 1.017 56 172
    15 B2 848 824 0.972 56 173
C2H6 Ethane 1 A1g 3050 2954 0.969 57 174
    2 A1g 1429 1388 0.972 57 175
    3 A1g 1026 995 0.970 57 176
    4 A1u 326 289 0.886 57 177
    5 A2u 3045 2896 0.951 57 178
    6 A2u 1396 1379 0.987 57 179
    7 Eg 3119 2969 0.952 57 180
    8 Eg 1496 1468 0.981 57 181
    9 Eg 1219 1190 0.976 57 182
    10 Eu 3140 2985 0.950 57 183
    11 Eu 1499 1469 0.980 57 184
    12 Eu 818 822 1.005 57 185

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