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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/3-21G
Scale factor How many Source
Molecules Vibrations
0.991 ± 0.114 48 163 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4383 4401 1.004 1 1
LiH Lithium Hydride 1 Σ 1305 1405 1.077 2 2
Li2 Lithium diatomic 1 Σg 340 351 1.033 3 3
NaH sodium hydride 1 Σ 1039 1172 1.128 4 4
Na2 Sodium diatomic 1 Σg 145 159 1.096 5 5
BH Boron monohydride 1 Σ 2218 2367 1.067 6 6
AlH aluminum monohydride 1 Σ 1549 1682 1.086 7 7
C2 Carbon diatomic 1 Σg 1863 1855 0.996 8 8
N2 Nitrogen diatomic 1 Σg 2138 2359 1.103 9 9
PN Phosphorus mononitride 1 Σ 1153 1337 1.160 10 10
P2 Phosphorus diatomic 1 Σg 612 781 1.276 11 11
CO Carbon monoxide 1 Σ 1995 2170 1.088 12 12
MgO magnesium oxide 1 Σ 670 785 1.171 13 13
SiO Silicon monoxide 1 Σ 1115 1242 1.114 14 14
BeS beryllium sulfide 1 Σ 933 998 1.070 15 15
CS carbon monosulfide 1 Σ 1077 1285 1.194 16 16
MgS magnesium sulfide 1 Σ 475 529 1.114 17 17
SiS silicon monosulfide 1 Σ 613 750 1.224 18 18
HF Hydrogen fluoride 1 Σ 3661 4138 1.130 19 19
LiF lithium fluoride 1 Σ 1052 911 0.866 20 20
F2 Fluorine diatomic 1 Σg 911 917 1.006 21 21
NaF sodium fluoride 1 Σ 579 536 0.926 22 22
AlF Aluminum monofluoride 1 Σ 843 802 0.951 23 23
HCl Hydrogen chloride 1 Σ 2573 2991 1.162 24 24
BCl boron monochloride 1 Σ 627 840 1.340 25 25
ClF Chlorine monofluoride 1 Σ 623 783 1.257 26 26
Cl2 Chlorine diatomic 1 Σg 398 560 1.406 27 27
HCN Hydrogen cyanide 1 Σ 3435 3312 0.964 28 28
    2 Σ 2059 2089 1.014 28 29
    3 Π 818 712 0.870 28 30
H2O Water 1 A1 3411 3657 1.072 29 31
    2 A1 1720 1595 0.927 29 32
    3 B2 3559 3756 1.055 29 33
CO2 Carbon dioxide 1 Σg 1239 1333 1.076 30 34
    2 Σu 2262 2349 1.038 30 35
    3 Πu 547 667 1.218 30 36
H2S Hydrogen sulfide 1 A1 2371 2615 1.103 31 37
    2 A1 1199 1183 0.987 31 38
    3 B2 2397 2626 1.096 31 39
OCS Carbonyl sulfide 1 Σ 1984 2062 1.039 32 40
    2 Σ 762 859 1.127 32 41
    3 Π 501 520 1.038 32 42
SO2 Sulfur dioxide 1 A1 816 1151 1.411 33 43
    2 A1 399 518 1.298 33 44
    3 B2 933 1362 1.460 33 45
CS2 Carbon disulfide 1 Σu 1425 658 0.462 34 46
    2 Σg 587 1535 2.615 34 47
    3 Πu 370 397 1.074 34 48
HOF Hypofluorous acid 1 A' 3310 3537 1.069 35 49
    2 A' 1273 1393 1.094 35 50
    3 A' 898 886 0.987 35 51
HOCl hypochlorous acid 1 A' 3309 3609 1.091 36 52
    2 A' 1221 1239 1.015 36 53
    3 A' 595 724 1.217 36 54
ClCN chlorocyanogen 1 Σ 2193 2216 1.010 37 55
    2 Σ 615 744 1.211 37 56
    3 Π 424 378 0.892 37 57
C2H2 Acetylene 1 Σg 3464 3374 0.974 38 58
    2 Σu 3362 1974 0.587 38 59
    3 Σg 1987 3289 1.655 38 60
    4 Πu 718 612 0.852 38 61
    5 Πg 483 730 1.510 38 62
H2CO Formaldehyde 1 A1 2912 2782 0.955 39 63
    2 A1 1693 1746 1.031 39 64
    3 A1 1524 1500 0.984 39 65
    4 B1 1178 1167 0.990 39 66
    5 B2 2968 2843 0.958 39 67
    6 B2 1282 1249 0.974 39 68
BF3 Borane, trifluoro- 1 A1' 903 888 0.983 40 69
    2 A2" 659 691 1.048 40 70
    3 E' 1577 1449 0.919 40 71
    4 E' 481 480 0.998 40 72
AlF3 Aluminum trifluoride 1 A1' 720 690 0.958 41 73
    2 A2" 276 297 1.077 41 74
    3 E' 1034 935 0.904 41 75
    4 E' 276 263 0.951 41 76
CH4 Methane 1 A1 3012 2917 0.968 42 77
    2 E 1634 1534 0.939 42 78
    3 T2 3111 3019 0.970 42 79
    4 T2 1429 1306 0.914 42 80
CH3Cl Methyl chloride 1 A1 3086 2966 0.961 43 81
    2 A1 1386 1355 0.978 43 82
    3 A1 611 732 1.198 43 83
    4 E 3198 3042 0.951 43 84
    5 E 1541 1455 0.944 43 85
    6 E 1002 1015 1.013 43 86
C2H4 Ethylene 1 Ag 3118 3026 0.971 44 87
    2 Ag 1665 1623 0.975 44 88
    3 Ag 1398 1342 0.960 44 89
    4 Au 1042 1023 0.982 44 90
    5 B1u 3098 2989 0.965 44 91
    6 B1u 1542 1444 0.936 44 92
    7 B2g 942 940 0.998 44 93
    8 B2u 3196 3105 0.971 44 94
    9 B2u 876 826 0.943 44 95
    10 B3g 3167 3086 0.974 44 96
    11 B3g 1280 1217 0.951 44 97
    12 B3u 967 949 0.982 44 98
B2H6 Diborane 1 Ag 2624 2524 0.962 45 99
    2 Ag 2164 2104 0.972 45 100
    3 Ag 1208 1180 0.977 45 101
    4 Ag 802 794 0.990 45 102
    5 Au 867 833 0.961 45 103
    6 B1g 2715 2591 0.954 45 104
    7 B1g 913 915 1.003 45 105
    8 B1u 1928 1915 0.993 45 106
    9 B1u 971 973 1.002 45 107
    10 B2g 1867 1768 0.947 45 108
    11 B2g 794 850 1.070 45 109
    12 B2u 2724 2612 0.959 45 110
    13 B2u 1013 950 0.938 45 111
    14 B2u 405 368 0.908 45 112
    15 B3g 1085 1012 0.932 45 113
    16 B3u 2613 2525 0.966 45 114
    17 B3u 1760 1602 0.910 45 115
    18 B3u 1208 1177 0.974 45 116
C2H6 Ethane 1 A1g 3016 2954 0.979 46 117
    2 A1g 1471 1388 0.944 46 118
    3 A1g 948 995 1.050 46 119
    4 A1u 311 289 0.930 46 120
    5 A2u 3015 2896 0.960 46 121
    6 A2u 1476 1379 0.934 46 122
    7 Eg 3066 2969 0.968 46 123
    8 Eg 1577 1468 0.931 46 124
    9 Eg 1270 1190 0.937 46 125
    10 Eu 3089 2985 0.966 46 126
    11 Eu 1580 1469 0.930 46 127
    12 Eu 857 822 0.959 46 128
C3H6 Cyclopropane 1 A1' 3144 3038 0.966 47 129
    2 A1' 1552 1479 0.953 47 130
    3 A1' 1115 1188 1.065 47 131
    4 A1" 1186 1126 0.949 47 132
    5 A2' 1145 1070 0.934 47 133
    6 A2" 3235 3103 0.959 47 134
    7 A2" 862 854 0.990 47 135
    8 E' 3133 3025 0.966 47 136
    9 E' 1530 1438 0.940 47 137
    10 E' 1122 1029 0.917 47 138
    11 E' 826 866 1.048 47 139
    12 E" 3213 3082 0.959 47 140
    13 E" 1233 1188 0.963 47 141
    14 E" 775 739 0.953 47 142
CH2CHCH3 Propene 1 A' 3179 3090 0.972 48 143
    2 A' 3108 3013 0.969 48 144
    3 A' 3097 2991 0.966 48 145
    4 A' 3072 2954 0.962 48 146
    5 A' 3003 2871 0.956 48 147
    6 A' 1673 1650 0.986 48 148
    7 A' 1570 1470 0.936 48 149
    8 A' 1501 1420 0.946 48 150
    9 A' 1468 1378 0.939 48 151
    10 A' 1357 1297 0.955 48 152
    11 A' 1212 1171 0.966 48 153
    12 A' 992 963 0.971 48 154
    13 A' 887 920 1.038 48 155
    14 A' 435 428 0.984 48 156
    15 A" 3056 2954 0.967 48 157
    16 A" 1558 1443 0.926 48 158
    17 A" 1110 1045 0.942 48 159
    18 A" 1012 991 0.980 48 160
    19 A" 928 912 0.983 48 161
    20 A" 579 578 0.999 48 162
    21 A" 181 174 0.959 48 163

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 70 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 50 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 30 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 10 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