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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCD/6-311G**
Scale factor How many Source
Molecules Vibrations
0.955 ± 0.017 32 169 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4436 4401 0.992 1 1
LiH Lithium Hydride 1 Σ 1418 1405 0.991 2 2
Li2 Lithium diatomic 1 Σg 350 351 1.003 3 3
Na2 Sodium diatomic 1 Σg 156 159 1.022 4 4
CH Methylidyne 1 Σ 3159 3145 0.995 5 5
NH Imidogen 1 Σ 3361 3314 0.986 6 6
N2 Nitrogen diatomic 1 Σg 2441 2359 0.966 7 7
PH phosphorus monohydride 1 Σ 2426 2415 0.996 8 8
OH Hydroxyl radical 1 Σ 3820 3738 0.978 9 9
CO Carbon monoxide 1 Σ 2267 2170 0.957 10 10
SO Sulfur monoxide 1 Σ 1178 1151 0.977 11 11
    1 Σ 1119 1069 0.955 11 12
HF Hydrogen fluoride 1 Σ 4277 4138 0.968 12 13
F2 Fluorine diatomic 1 Σg 935 917 0.980 13 14
HCl Hydrogen chloride 1 Σ 3060 2991 0.977 14 15
AlCl Aluminum monochloride 1 Σ 493 482 0.977 15 16
BeH2 beryllium dihydride 2 Σu 2264 2159 0.954 16 17
    3 Πu 693 698 1.008 16 18
H2O Water 1 A1 2422 3657 1.510 17 19
    2 A1 1769 1595 0.902 17 20
    3 B2 2557 3756 1.469 17 21
CO2 Carbon dioxide 1 Σg 1415 1333 0.942 18 22
    2 Σu 2484 2349 0.946 18 23
    3 Πu 691 667 0.966 18 24
SO2 Sulfur dioxide 1 A1 1218 1151 0.945 19 25
    2 A1 537 518 0.964 19 26
    3 B2 1428 1362 0.954 19 27
C2H2 Acetylene 1 Σg 3544 3374 0.952 20 28
    2 Σg 2049 1974 0.964 20 29
    3 Σu 3443 3289 0.955 20 30
    4 Πg 603 612 1.015 20 31
    5 Πu 785 730 0.930 20 32
NH3 Ammonia 1 A1 3516 3337 0.949 21 33
    2 A1 1145 950 0.829 21 34
    3 E 3645 3444 0.945 21 35
    4 E 1687 1627 0.964 21 36
H2CO Formaldehyde 1 A1 2961 2782 0.939 22 37
    2 A1 1852 1746 0.943 22 38
    3 A1 1577 1500 0.951 22 39
    4 B1 1215 1167 0.961 22 40
    5 B2 3028 2843 0.939 22 41
    6 B2 1300 1249 0.961 22 42
BF3 Borane, trifluoro- 1 A1' 897 888 0.990 23 43
    2 A2" 719 691 0.961 23 44
    3 E' 1486 1449 0.975 23 45
    4 E' 491 480 0.977 23 46
AlF3 Aluminum trifluoride 1 A1' 709 690 0.973 24 47
    2 A2" 307 297 0.968 24 48
    3 E' 993 935 0.941 24 49
    4 E' 250 263 1.054 24 50
CH4 Methane 1 A1 3056 2917 0.955 25 51
    2 E 1576 1534 0.973 25 52
    3 T2 3180 3019 0.949 25 53
    4 T2 1370 1306 0.954 25 54
C2H4 Ethylene 1 Ag 3180 3026 0.952 26 55
    2 Ag 1705 1623 0.952 26 56
    3 Ag 1389 1342 0.967 26 57
    4 Au 1059 1023 0.966 26 58
    5 B1u 3161 2989 0.946 26 59
    6 B1u 1489 1444 0.969 26 60
    7 B2g 932 940 1.009 26 61
    8 B2u 3269 3105 0.950 26 62
    9 B2u 832 826 0.992 26 63
    10 B3g 3243 3086 0.952 26 64
    11 B3g 1243 1217 0.979 26 65
    12 B3u 974 949 0.975 26 66
C3H2N2 Malononitrile 1 A1 3103 2935 0.946 27 67
    2 A1 2382 2275 0.955 27 68
    3 A1 1485 1395 0.939 27 69
    4 A1 915 890 0.973 27 70
    5 A1 588 582 0.990 27 71
    6 A1 148 167 1.127 27 72
    7 A2 1268 1220 0.962 27 73
    8 A2 368 367 0.999 27 74
    9 B1 3150 2968 0.942 27 75
    10 B1 958 933 0.973 27 76
    11 B1 340 337 0.992 27 77
    12 B2 2384 2275 0.954 27 78
    13 B2 1374 1318 0.960 27 79
    14 B2 1006 982 0.976 27 80
    15 B2 371 366 0.987 27 81
C2H6 Ethane 1 A1g 3065 2954 0.964 28 82
    2 A1g 1460 1388 0.951 28 83
    3 A1g 1029 995 0.967 28 84
    4 A1u 326 289 0.886 28 85
    5 A2u 3063 2896 0.946 28 86
    6 A2u 1431 1379 0.964 28 87
    7 Eg 3127 2969 0.950 28 88
    8 Eg 1525 1468 0.963 28 89
    9 Eg 1246 1190 0.955 28 90
    10 Eu 3149 2985 0.948 28 91
    11 Eu 1529 1469 0.961 28 92
    12 Eu 834 822 0.985 28 93
C3H5 Allyl radical 1 A1 3286 3114 0.948 29 94
    2 A1 3189 3048 0.956 29 95
    4 A1 1550 1488 0.960 29 96
    5 A1 1299 1245 0.959 29 97
    6 A1 1057 1066 1.009 29 98
    7 A1 433 427 0.985 29 99
    9 A2 575 549 0.954 29 100
    10 B1 1032 968 0.938 29 101
    11 B1 797 802 1.006 29 102
    12 B1 544 518 0.952 29 103
    13 B2 3283 3105 0.946 29 104
    14 B2 3178 3016 0.949 29 105
    15 B2 1515 1463 0.965 29 106
    16 B2 1428 1389 0.973 29 107
    17 B2 1144 1182 1.033 29 108
C3H6 Cyclopropane 1 A1' 3177 3038 0.956 30 109
    2 A1' 1558 1479 0.949 30 110
    3 A1' 1240 1188 0.958 30 111
    4 A1" 1183 1126 0.951 30 112
    5 A2' 1116 1070 0.959 30 113
    6 A2" 3271 3103 0.949 30 114
    7 A2" 873 854 0.978 30 115
    8 E' 3166 3025 0.955 30 116
    9 E' 1499 1438 0.959 30 117
    10 E' 1103 1029 0.933 30 118
    11 E' 915 866 0.946 30 119
    12 E" 3251 3082 0.948 30 120
    13 E" 1240 1188 0.958 30 121
    14 E" 763 739 0.968 30 122
CH2CHCH3 Propene 1 A' 3253 3090 0.950 31 123
    2 A' 3173 3013 0.950 31 124
    3 A' 3161 2991 0.946 31 125
    4 A' 3141 2954 0.941 31 126
    5 A' 3054 2871 0.940 31 127
    6 A' 1737 1650 0.950 31 128
    7 A' 1520 1470 0.967 31 129
    8 A' 1474 1420 0.963 31 130
    9 A' 1434 1378 0.961 31 131
    10 A' 1334 1297 0.973 31 132
    11 A' 1205 1171 0.972 31 133
    12 A' 955 963 1.008 31 134
    13 A' 941 920 0.977 31 135
    14 A' 425 428 1.008 31 136
    15 A" 3119 2954 0.947 31 137
    16 A" 1504 1443 0.959 31 138
    17 A" 1084 1045 0.964 31 139
    18 A" 1025 991 0.967 31 140
    19 A" 927 912 0.984 31 141
    20 A" 584 578 0.990 31 142
    21 A" 194 174 0.899 31 143
CH3CHClCH3 Propane, 2-chloro- 1 A' 3165 3005 0.950 32 144
    2 A' 3149 2955 0.938 32 145
    3 A' 3122 2927 0.937 32 146
    4 A' 3067 2878 0.938 32 147
    5 A' 1526 1472 0.964 32 148
    6 A' 1519 1454 0.957 32 149
    7 A' 1455 1390 0.955 32 150
    8 A' 1352 1270 0.940 32 151
    9 A' 1216 1163 0.956 32 152
    10 A' 1116 1065 0.954 32 153
    11 A' 932 888 0.953 32 154
    12 A' 676 633 0.936 32 155
    13 A' 432 418 0.969 32 156
    14 A' 347 336 0.968 32 157
    15 A' 290 253 0.873 32 158
    16 A" 3160 2997 0.948 32 159
    17 A" 3141 2985 0.950 32 160
    18 A" 3063 2947 0.962 32 161
    19 A" 1508 1472 0.976 32 162
    20 A" 1506 1454 0.965 32 163
    21 A" 1443 1377 0.954 32 164
    22 A" 1382 1334 0.965 32 165
    23 A" 1178 1123 0.953 32 166
    24 A" 977 972 0.994 32 167
    25 A" 957 936 0.978 32 168
    26 A" 335 317 0.947 32 169
    27 A" 253 276 1.093 32 170

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.

40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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