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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.964 ± 0.021 51 181 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1405 1405 1.001 1 1
Li2 Lithium diatomic 1 Σg 343 351 1.024 2 2
NaH sodium hydride 1 Σ 1158 1172 1.012 3 3
Na2 Sodium diatomic 1 Σg 180 159 0.884 4 4
BeH beryllium monohydride 1 Σ 2142 2061 0.962 5 5
CH Methylidyne 1 sg 2916 2861 0.981 6 6
C2 Carbon diatomic 1 Σg 1878 1855 0.988 7 7
CN Cyano radical 1 Σ 2144 2069 0.965 8 8
N2 Nitrogen diatomic 1 Σg 2369 2359 0.995 9 9
P2 Phosphorus diatomic 1 Σg 780 781 1.002 10 10
BeO beryllium oxide 1 Σ 1487 1457 0.980 11 11
CO Carbon monoxide 1 Σ 2173 2170 0.999 12 12
HS Mercapto radical 1 Σ 2706 2696 0.996 13 13
SO Sulfur monoxide 1 Σ 1142 1151 1.008 14 14
SiS silicon monosulfide 1 Σ 745 750 1.007 15 15
HF Hydrogen fluoride 1 Σ 4143 4138 0.999 16 16
F2 Fluorine diatomic 1 Σg 924 917 0.992 17 17
SF Monosulfur monofluoride 1 Σ 835 838 1.003 18 18
HCl Hydrogen chloride 1 Σ 3006 2991 0.995 19 19
BeCl beryllium monochloride 1 Σ 859 847 0.985 20 20
ClF Chlorine monofluoride 1 Σ 781 783 1.004 21 21
NaCl Sodium Chloride 1 Σ 351 365 1.040 22 22
AlCl Aluminum monochloride 1 Σ 480 482 1.004 23 23
SCl sulfur monochloride 1 Σ 571 577 1.011 24 24
Cl2 Chlorine diatomic 1 Σg 549 560 1.020 25 25
BeH2 beryllium dihydride 2 Σu 2199 2159 0.982 26 26
    3 Πu 665 698 1.050 26 27
SiH2 silicon dihydride 1 A1 2067 1996 0.966 27 28
    2 A1 1026 999 0.974 27 29
    3 B2 2066 1993 0.965 27 30
HCN Hydrogen cyanide 1 Σ 3467 3312 0.955 28 31
    2 Σ 2133 2089 0.979 28 32
    3 Π 700 712 1.018 28 33
H2O Water 1 A1 3839 3657 0.952 29 34
    2 A1 1641 1595 0.972 29 35
    3 B2 3944 3756 0.952 29 36
CO2 Carbon dioxide 1 Σg 1357 1333 0.982 30 37
    2 Σu 2398 2349 0.980 30 38
    3 Πu 673 667 0.991 30 39
N2O Nitrous oxide 1 Σ 2579 2282 0.885 31 40
    2 Σ 1374 1298 0.945 31 41
    3 Π 515 596 1.158 31 42
H2S Hydrogen sulfide 1 A1 2723 2615 0.960 32 43
    2 A1 1222 1183 0.968 32 44
    3 B2 2734 2626 0.961 32 45
SO2 Sulfur dioxide 1 A1 1143 1151 1.007 33 46
    2 A1 508 518 1.019 33 47
    3 B2 1339 1362 1.017 33 48
CS2 Carbon disulfide 1 Σg 671 658 0.981 34 49
    2 Σu 1557 1535 0.986 34 50
    3 Πu 398 397 0.997 34 51
BH3 boron trihydride 2 A2" 1164 1148 0.986 35 52
    3 E' 2721 2602 0.956 35 53
    4 E' 1228 1197 0.975 35 54
AlH3 aluminum trihydride 1 A1' 1937 1900 0.981 36 55
    2 A2" 731 698 0.955 36 56
    3 E' 1937 1883 0.972 36 57
    4 E' 770 783 1.017 36 58
C2H2 Acetylene 1 Σg 3539 3374 0.953 37 59
    2 Σg 2011 1974 0.982 37 60
    3 Σu 3377 3289 0.974 37 61
    4 Πg 634 612 0.965 37 62
    5 Πu 752 730 0.970 37 63
NH3 Ammonia 1 A1 3500 3337 0.954 38 64
    2 A1 1051 950 0.904 38 65
    3 E 3611 3444 0.954 38 66
    4 E 1673 1627 0.973 38 67
H2CO Formaldehyde 1 A1 2958 2782 0.940 39 68
    2 A1 1780 1746 0.981 39 69
    3 A1 1539 1500 0.975 39 70
    4 B1 1188 1167 0.982 39 71
    5 B2 2991 2843 0.951 39 72
    6 B2 1263 1249 0.989 39 73
H2S2 Disulfane 1 A 2680 2556 0.954 40 74
    2 A 904 882 0.976 40 75
    3 A 521 515 0.987 40 76
    4 A 434 417 0.961 40 77
    5 B 2681 2559 0.954 40 78
    6 B 899 878 0.977 40 79
BF3 Borane, trifluoro- 1 A1' 900 888 0.987 41 80
    2 A2" 702 691 0.984 41 81
    3 E' 1484 1449 0.976 41 82
    4 E' 481 480 0.999 41 83
AlF3 Aluminum trifluoride 1 A1' 698 690 0.988 42 84
    2 A2" 310 297 0.959 42 85
    3 E' 962 935 0.972 42 86
    4 E' 226 263 1.162 42 87
BCl3 Borane, trichloro- 1 A1' 482 471 0.977 43 88
    2 A2" 462 460 0.996 43 89
    3 E' 980 956 0.976 43 90
    4 E' 256 243 0.951 43 91
CH4 Methane 1 A1 3043 2917 0.959 44 92
    2 E 1584 1534 0.968 44 93
    3 T2 3147 3019 0.959 44 94
    4 T2 1356 1306 0.963 44 95
HCOOH Formic acid 1 A' 3767 3570 0.948 45 96
    2 A' 3099 2943 0.950 45 97
    3 A' 1818 1770 0.973 45 98
    4 A' 1414 1387 0.981 45 99
    5 A' 1317 1229 0.933 45 100
    6 A' 1140 1105 0.969 45 101
    7 A' 633 625 0.988 45 102
    8 A" 1070 1033 0.966 45 103
    9 A" 673 638 0.948 45 104
C2H4 Ethylene 1 Ag 3174 3026 0.954 46 105
    2 Ag 1679 1623 0.966 46 106
    3 Ag 1370 1342 0.980 46 107
    4 Au 1010 1023 1.013 46 108
    5 B1u 3140 2989 0.952 46 109
    6 B1u 1477 1444 0.977 46 110
    7 B2g 929 940 1.011 46 111
    8 B2u 3235 3105 0.960 46 112
    9 B2u 805 826 1.026 46 113
    10 B3g 3201 3086 0.964 46 114
    11 B3g 1242 1217 0.980 46 115
    12 B3u 964 949 0.984 46 116
CH3OH Methyl alcohol 1 A' 3865 3681 0.952 47 117
    2 A' 3129 3000 0.959 47 118
    3 A' 3028 2844 0.939 47 119
    4 A' 1534 1477 0.963 47 120
    5 A' 1491 1455 0.976 47 121
    6 A' 1384 1345 0.972 47 122
    7 A' 1089 1060 0.974 47 123
    8 A' 1061 1033 0.974 47 124
    9 A" 3069 2960 0.964 47 125
    10 A" 1525 1477 0.969 47 126
    11 A" 1190 1165 0.979 47 127
    12 A" 288 200 0.694 47 128
CHONH2 formamide 1 A' 3754 3564 0.949 48 129
    2 A' 3620 3439 0.950 48 130
    3 A' 3002 2854 0.950 48 131
    4 A' 1798 1754 0.976 48 132
    5 A' 1632 1577 0.967 48 133
    6 A' 1424 1390 0.976 48 134
    7 A' 1277 1258 0.986 48 135
    8 A' 1050 1046 0.996 48 136
    9 A' 562 581 1.033 48 137
    10 A" 1063 1021 0.961 48 138
    11 A" 634 603 0.950 48 139
    12 A" 93 289 3.089 48 140
C2H6 Ethane 1 A1g 3047 2954 0.969 49 141
    2 A1g 1438 1388 0.965 49 142
    3 A1g 1018 995 0.977 49 143
    4 A1u 299 289 0.966 49 144
    5 A2u 3046 2896 0.951 49 145
    6 A2u 1415 1379 0.974 49 146
    7 Eg 3090 2969 0.961 49 147
    8 Eg 1524 1468 0.963 49 148
    9 Eg 1235 1190 0.964 49 149
    10 Eu 3112 2985 0.959 49 150
    11 Eu 1522 1469 0.965 49 151
    12 Eu 825 822 0.996 49 152
C3H5 Allyl radical 1 A1 3244 3114 0.960 50 153
    2 A1 3166 3048 0.963 50 154
    4 A1 1524 1488 0.976 50 155
    5 A1 1274 1245 0.978 50 156
    6 A1 1038 1066 1.027 50 157
    7 A1 415 427 1.029 50 158
    9 A2 512 549 1.071 50 159
    10 B1 1009 968 0.959 50 160
    11 B1 818 802 0.980 50 161
    12 B1 520 518 0.996 50 162
    13 B2 3239 3105 0.959 50 163
    14 B2 3153 3016 0.957 50 164
    15 B2 1521 1463 0.962 50 165
    16 B2 1419 1389 0.979 50 166
    17 B2 1184 1182 0.999 50 167
C3H6 Cyclopropane 1 A1' 3170 3038 0.958 51 168
    2 A1' 1532 1479 0.965 51 169
    3 A1' 1221 1188 0.973 51 170
    4 A1" 1146 1126 0.983 51 171
    5 A2' 1079 1070 0.992 51 172
    6 A2" 3239 3103 0.958 51 173
    7 A2" 849 854 1.006 51 174
    8 E' 3155 3025 0.959 51 175
    9 E' 1481 1438 0.971 51 176
    10 E' 1050 1029 0.980 51 177
    11 E' 893 866 0.969 51 178
    12 E" 3216 3082 0.958 51 179
    13 E" 1216 1188 0.977 51 180
    14 E" 732 739 1.010 51 181

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 90 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 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