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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 1360 0.968 1 1
Li2 Lithium diatomic 1 Σg 343 346 1.008 2 2
NaH sodium hydride 1 Σ 1158 1133 0.979 3 3
Na2 Sodium diatomic 1 Σg 180 158 0.875 4 4
BeH beryllium monohydride 1 Σ 2142 1987 0.928 5 5
CH Methylidyne 1 Σ 2916 2733 0.937 6 6
C2 Carbon diatomic 1 Σg 1878 1827 0.973 7 7
CN Cyano radical 1 Σ 2144 2042 0.953 8 8
N2 Nitrogen diatomic 1 Σg 2369 2330 0.983 9 9
    1 Σg 1747 1733 0.992 9 10
P2 Phosphorus diatomic 1 Σg 780 775 0.994 10 11
BeO beryllium oxide 1 Σ 1487 1435 0.965 11 12
CO Carbon monoxide 1 Σ 2173 2143 0.986 12 13
    1 Σ 1802     12 14
HS Mercapto radical 1 Σ 2706 2599 0.961 13 15
SO Sulfur monoxide 1 Σ 1142 1138 0.997 14 16
    1 Σ 1088 1054 0.969 14 17
SiS silicon monosulfide 1 Σ 745 744 1.000 15 18
HF Hydrogen fluoride 1 Σ 4143 3961 0.956 16 19
F2 Fluorine diatomic 1 Σg 924 894 0.968 17 20
SF Monosulfur monofluoride 1 Σ 835 829 0.993 18 21
HCl Hydrogen chloride 1 Σ 3006 2886 0.960 19 22
BeCl beryllium monochloride 1 Σ 859 847 0.985 20 23
ClF Chlorine monofluoride 1 Σ 781 773 0.991 21 24
NaCl Sodium Chloride 1 Σ 351 361 1.030 22 25
AlCl Aluminum monochloride 1 Σ 480 478 0.995 23 26
SCl sulfur monochloride 1 Σ 571 577 1.011 24 27
Cl2 Chlorine diatomic 1 Σg 549 554 1.010 25 28
BeH2 beryllium dihydride 2 Σu 2199 2159 0.982 26 29
    3 Πu 665 698 1.050 26 30
SiH2 silicon dihydride 1 A1 2067 1996 0.966 27 31
    2 A1 1026 999 0.974 27 32
    3 B2 2066 1993 0.965 27 33
HCN Hydrogen cyanide 1 Σ 3467 3312 0.955 28 34
    2 Σ 2133 2089 0.979 28 35
    3 Π 700 712 1.018 28 36
H2O Water 1 A1 3839 3657 0.953 29 37
    2 A1 1641 1595 0.972 29 38
    3 B2 3943 3756 0.953 29 39
CO2 Carbon dioxide 1 Σg 1357 1333 0.982 30 40
    2 Σu 2398 2349 0.980 30 41
    3 Πu 673 667 0.991 30 42
N2O Nitrous oxide 1 Σ 2579 2224 0.862 31 43
    2 Σ 1374 1285 0.935 31 44
    3 Π 515 589 1.144 31 45
H2S Hydrogen sulfide 1 A1 2723 2615 0.960 32 46
    2 A1 1222 1183 0.968 32 47
    3 B2 2734 2626 0.961 32 48
SO2 Sulfur dioxide 1 A1 1143 1151 1.007 33 49
    2 A1 508 518 1.019 33 50
    3 B2 1339 1362 1.017 33 51
BH3 boron trihydride 2 A2" 1164 1148 0.986 34 52
    3 E' 2721 2602 0.956 34 53
    4 E' 1228 1197 0.975 34 54
AlH3 aluminum trihydride 1 A1' 1937 1900 0.981 35 55
    2 A2" 731 698 0.955 35 56
    3 E' 1937 1883 0.972 35 57
    4 E' 770 783 1.017 35 58
C2H2 Acetylene 1 Σg 3539 3374 0.953 36 59
    2 Σg 2011 1974 0.982 36 60
    3 Σu 3377 3289 0.974 36 61
    4 Πg 634 612 0.965 36 62
    5 Πu 752 730 0.970 36 63
NH3 Ammonia 1 A1 3500 3337 0.954 37 64
    2 A1 1051 950 0.904 37 65
    3 E 3611 3444 0.954 37 66
    4 E 1673 1627 0.973 37 67
H2CO Formaldehyde 1 A1 2958 2782 0.940 38 68
    2 A1 1780 1746 0.981 38 69
    3 A1 1539 1500 0.975 38 70
    4 B1 1188 1167 0.982 38 71
    5 B2 2991 2843 0.951 38 72
    6 B2 1263 1249 0.989 38 73
H2S2 Disulfane 1 A 2680 2556 0.954 39 74
    2 A 904 882 0.976 39 75
    3 A 521 515 0.987 39 76
    4 A 434 417 0.961 39 77
    5 B 2681 2559 0.954 39 78
    6 B 899 878 0.977 39 79
BF3 Borane, trifluoro- 1 A1' 900 888 0.987 40 80
    2 A2" 702 691 0.984 40 81
    3 E' 1484 1449 0.976 40 82
    4 E' 481 480 0.999 40 83
AlF3 Aluminum trifluoride 1 A1' 698 690 0.988 41 84
    2 A2" 310 297 0.959 41 85
    3 E' 962 935 0.972 41 86
    4 E' 226 263 1.162 41 87
BCl3 Borane, trichloro- 1 A1' 482 471 0.976 42 88
    2 A2" 462 460 0.995 42 89
    3 E' 980 956 0.975 42 90
    4 E' 256 243 0.949 42 91
CH4 Methane 1 A1 3043 2917 0.959 43 92
    2 E 1584 1534 0.968 43 93
    3 T2 3147 3019 0.959 43 94
    4 T2 1356 1306 0.963 43 95
HCOOH Formic acid 1 A' 3767 3570 0.948 44 96
    2 A' 3099 2943 0.950 44 97
    3 A' 1818 1770 0.973 44 98
    4 A' 1414 1387 0.981 44 99
    5 A' 1317 1229 0.933 44 100
    6 A' 1140 1105 0.969 44 101
    7 A' 633 625 0.988 44 102
    8 A" 1070 1033 0.966 44 103
    9 A" 673 638 0.948 44 104
C2H4 Ethylene 1 Ag 3174 3026 0.954 45 105
    2 Ag 1679 1623 0.966 45 106
    3 Ag 1370 1342 0.980 45 107
    4 Au 1010 1023 1.013 45 108
    5 B1u 3140 2989 0.952 45 109
    6 B1u 1477 1444 0.977 45 110
    7 B2g 929 940 1.011 45 111
    8 B2u 3235 3105 0.960 45 112
    9 B2u 805 826 1.026 45 113
    10 B3g 3201 3086 0.964 45 114
    11 B3g 1242 1217 0.980 45 115
    12 B3u 964 949 0.984 45 116
CH3OH Methyl alcohol 1 A' 3865 3681 0.952 46 117
    2 A' 3129 3000 0.959 46 118
    3 A' 3028 2844 0.939 46 119
    4 A' 1534 1477 0.963 46 120
    5 A' 1491 1455 0.976 46 121
    6 A' 1384 1345 0.972 46 122
    7 A' 1089 1060 0.974 46 123
    8 A' 1061 1033 0.974 46 124
    9 A" 3069 2960 0.964 46 125
    10 A" 1525 1477 0.969 46 126
    11 A" 1190 1165 0.979 46 127
    12 A" 288 200 0.694 46 128
CHONH2 formamide 1 A' 3754 3564 0.949 47 129
    2 A' 3620 3439 0.950 47 130
    3 A' 3002 2854 0.950 47 131
    4 A' 1798 1754 0.976 47 132
    5 A' 1632 1577 0.967 47 133
    6 A' 1424 1390 0.976 47 134
    7 A' 1277 1258 0.986 47 135
    8 A' 1050 1046 0.996 47 136
    9 A' 562 581 1.033 47 137
    10 A" 1063 1021 0.961 47 138
    11 A" 634 603 0.950 47 139
    12 A" 93 289 3.089 47 140
C2H6 Ethane 1 A1g 3047 2954 0.970 48 141
    2 A1g 1438 1388 0.965 48 142
    3 A1g 1018 995 0.978 48 143
    4 A1u 300 289 0.963 48 144
    5 A2u 3046 2896 0.951 48 145
    6 A2u 1415 1379 0.974 48 146
    7 Eg 3089 2969 0.961 48 147
    8 Eg 1524 1468 0.963 48 148
    9 Eg 1235 1190 0.964 48 149
    10 Eu 3111 2985 0.959 48 150
    11 Eu 1522 1469 0.965 48 151
    12 Eu 826 822 0.996 48 152
C3H5 Allyl radical 1 A1 3244 3114 0.960 49 153
    2 A1 3166 3048 0.963 49 154
    4 A1 1524 1488 0.976 49 155
    5 A1 1274 1245 0.978 49 156
    6 A1 1038 1066 1.027 49 157
    7 A1 415 427 1.029 49 158
    9 A2 512 549 1.071 49 159
    10 B1 1009 968 0.959 49 160
    11 B1 818 802 0.980 49 161
    12 B1 520 518 0.996 49 162
    13 B2 3239 3105 0.959 49 163
    14 B2 3153 3016 0.957 49 164
    15 B2 1521 1463 0.962 49 165
    16 B2 1419 1389 0.979 49 166
    17 B2 1184 1182 0.999 49 167
C3H6 Cyclopropane 1 A1' 3170 3038 0.958 50 168
    2 A1' 1532 1479 0.965 50 169
    3 A1' 1221 1188 0.973 50 170
    4 A1" 1146 1126 0.983 50 171
    5 A2' 1079 1070 0.992 50 172
    6 A2" 3239 3103 0.958 50 173
    7 A2" 849 854 1.006 50 174
    8 E' 3155 3025 0.959 50 175
    9 E' 1481 1438 0.971 50 176
    10 E' 1050 1029 0.980 50 177
    11 E' 893 866 0.969 50 178
    12 E" 3216 3082 0.958 50 179
    13 E" 1216 1188 0.977 50 180
    14 E" 732 739 1.010 50 181

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