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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/cc-pCVTZ
Scale factor How many Source
Molecules Vibrations
0.966 ± 0.018 66 214 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1395 1405 1.007 1 1
Li2 Lithium diatomic 1 Σg 346 351 1.016 2 2
NaH sodium hydride 1 Σ 1144 1172 1.024 3 3
Na2 Sodium diatomic 1 Σg 153 159 1.043 4 4
BeH beryllium monohydride 1 Σ 2048 2061 1.007 5 5
C2 Carbon diatomic 1 Σg 1849 1855 1.004 6 6
SiH Silylidyne 1 Σ 2036 2043 1.003 7 7
CN Cyano radical 1 Σ 2117 2069 0.977 8 8
N2 Nitrogen diatomic 1 Σg 2346 2359 1.005 9 9
P2 Phosphorus diatomic 1 Σg 774 781 1.009 10 10
OH Hydroxyl radical 1 Σ 3733 3738 1.001 11 11
LiO lithium oxide 1 Σ 814 815 1.001 12 12
CO Carbon monoxide 1 Σ 2156 2170 1.007 13 13
NaO sodium monoxide 1 Σ 492 492 1.000 14 14
MgO magnesium oxide 1 Σ 798 785 0.985 15 15
SiO Silicon monoxide 1 Σ 1232 1242 1.008 16 16
HS Mercapto radical 1 Σ 2700 2696 0.998 17 17
SO Sulfur monoxide 1 Σ 1153 1151 0.998 18 18
S2 Sulfur diatomic 1 Σg 718 726 1.011 19 19
HF Hydrogen fluoride 1 Σ 4178 4138 0.991 20 20
LiF lithium fluoride 1 Σ 905 911 1.006 21 21
NF nitrogen fluoride 1 Σ 1153 1141 0.990 22 22
F2 Fluorine diatomic 1 Σg 923 917 0.993 23 23
NaF sodium fluoride 1 Σ 558 536 0.960 24 24
AlF Aluminum monofluoride 1 Σ 796 802 1.008 25 25
SF Monosulfur monofluoride 1 Σ 841 838 0.996 26 26
HCl Hydrogen chloride 1 Σ 3007 2991 0.995 27 27
LiCl lithium chloride 1 Σ 640 643 1.004 28 28
ClF Chlorine monofluoride 1 Σ 777 783 1.009 29 29
NaCl Sodium Chloride 1 Σ 355 365 1.026 30 30
Cl2 Chlorine diatomic 1 Σg 550 560 1.018 31 31
BeH2 beryllium dihydride 2 Σu 2243 2159 0.963 32 32
    3 Πu 717 698 0.974 32 33
MgH2 magnesium dihydride 2 Σu 1632 1572 0.963 33 34
    3 Πu 435 440 1.011 33 35
HCN Hydrogen cyanide 1 Σ 3434 3312 0.964 34 36
    2 Σ 2116 2089 0.987 34 37
    3 Π 721 712 0.987 34 38
H2O Water 1 A1 3836 3657 0.953 35 39
    2 A1 1668 1595 0.956 35 40
    3 B2 3939 3756 0.954 35 41
HO2 Hydroperoxy radical 1 A' 3668 3436 0.937 36 42
CO2 Carbon dioxide 1 Σg 1347 1333 0.990 37 43
    2 Σu 2392 2349 0.982 37 44
    3 Πu 665 667 1.003 37 45
N2O Nitrous oxide 1 Σ 2282 2282 1.000 38 46
    2 Σ 1300 1298 0.999 38 47
    3 Π 603 596 0.989 38 48
H2S Hydrogen sulfide 1 A1 2726 2615 0.959 39 49
    2 A1 1209 1183 0.978 39 50
    3 B2 2742 2626 0.958 39 51
SO2 Sulfur dioxide 1 A1 1168 1151 0.985 40 52
    2 A1 518 518 0.999 40 53
    3 B2 1388 1362 0.981 40 54
CS2 Carbon disulfide 1 Σg 668 658 0.985 41 55
    2 Σu 1558 1535 0.985 41 56
    3 Πu 400 397 0.991 41 57
CF2 Difluoromethylene 1 A1 1257 1225 0.974 42 58
    2 A1 673 667 0.990 42 59
    3 B2 1162 1114 0.959 42 60
FNO Nitrosyl fluoride 1 A' 1850 1844 0.997 43 61
    2 A' 804 766 0.952 43 62
    3 A' 550 520 0.946 43 63
HOCl hypochlorous acid 1 A' 3810 3609 0.947 44 64
    2 A' 1282 1239 0.966 44 65
    3 A' 733 724 0.988 44 66
BH3 boron trihydride 2 A2" 1159 1148 0.990 45 67
    3 E' 2695 2602 0.965 45 68
    4 E' 1222 1197 0.980 45 69
AlH3 aluminum trihydride 1 A1' 1942 1900 0.979 46 70
    2 A2" 715 698 0.976 46 71
    3 E' 1946 1883 0.967 46 72
    4 E' 793 783 0.987 46 73
C2H2 Acetylene 1 Σg 3500 3374 0.964 47 74
    2 Σg 2003 1974 0.985 47 75
    3 Σu 3410 3289 0.965 47 76
    4 Πg 581 612 1.054 47 77
    5 Πu 747 730 0.977 47 78
SiH3 Silyl radical 1 A1 2221 2136 0.962 48 79
    2 A1 776 728 0.938 48 80
    3 E 2256 2185 0.969 48 81
    4 E 942 922 0.979 48 82
PH3 Phosphine 1 A1 2418 2323 0.961 49 83
    2 A1 1023 992 0.970 49 84
    3 E 2427 2328 0.959 49 85
    4 E 1147 1118 0.975 49 86
P4 Phosphorus tetramer 1 A1 612 601 0.981 50 87
    2 E 369 361 0.978 50 88
    3 T2 463 467 1.007 50 89
H2CO Formaldehyde 1 A1 2927 2782 0.950 51 90
    2 A1 1781 1746 0.980 51 91
    3 A1 1543 1500 0.972 51 92
    4 B1 1192 1167 0.979 51 93
    5 B2 2994 2843 0.950 51 94
    6 B2 1274 1249 0.980 51 95
H2O2 Hydrogen peroxide 1 A 3803 3599 0.946 52 96
    2 A 1437 1402 0.976 52 97
    3 A 913 877 0.960 52 98
    4 A 363 371 1.022 52 99
    5 B 3802 3608 0.949 52 100
    6 B 1324 1266 0.956 52 101
H2CS Thioformaldehyde 1 A1 3085 2971 0.963 53 102
    2 A1 1500 1456 0.970 53 103
    3 A1 1069 1059 0.991 53 104
    4 B1 1007 990 0.983 53 105
    5 B2 3175 3025 0.953 53 106
    6 B2 1003 991 0.988 53 107
H2S2 Disulfane 1 A 2678 2556 0.954 54 108
    2 A 897 882 0.983 54 109
    3 A 519 515 0.992 54 110
    4 A 436 417 0.957 54 111
    5 B 2680 2559 0.955 54 112
    6 B 897 878 0.979 54 113
BF3 Borane, trifluoro- 1 A1' 900 888 0.986 55 114
    2 A2" 698 691 0.990 55 115
    3 E' 1492 1449 0.971 55 116
    4 E' 484 480 0.993 55 117
AlF3 Aluminum trifluoride 1 A1' 696 690 0.992 56 118
    2 A2" 301 297 0.988 56 119
    3 E' 964 935 0.970 56 120
    4 E' 244 263 1.077 56 121
ClF3 Chlorine trifluoride 1 A1 766 752 0.981 57 122
    2 A1 546 529 0.970 57 123
    3 A1 339 328 0.967 57 124
    4 B1 337 328 0.974 57 125
    5 B2 737 702 0.953 57 126
    6 B2 443 442 0.998 57 127
CH4 Methane 1 A1 3035 2917 0.961 58 128
    2 E 1570 1534 0.977 58 129
    3 T2 3155 3019 0.957 58 130
    4 T2 1344 1306 0.971 58 131
SiH4 Silane 1 A1 2252 2187 0.971 59 132
    2 E 985 975 0.990 59 133
    3 T2 2262 2191 0.969 59 134
    4 T2 932 914 0.981 59 135
CH3Cl Methyl chloride 1 A1 3080 2966 0.963 60 136
    2 A1 1386 1355 0.978 60 137
    3 A1 746 732 0.981 60 138
    4 E 3182 3042 0.956 60 139
    5 E 1494 1455 0.974 60 140
    6 E 1032 1015 0.984 60 141
C2H4 Ethylene 1 Ag 3158 3026 0.958 61 142
    2 Ag 1672 1623 0.971 61 143
    3 Ag 1369 1342 0.980 61 144
    4 Au 1048 1023 0.976 61 145
    5 B1u 3141 2989 0.951 61 146
    6 B1u 1478 1444 0.977 61 147
    7 B2g 943 940 0.997 61 148
    8 B2u 3249 3105 0.956 61 149
    9 B2u 822 826 1.005 61 150
    10 B3g 3223 3086 0.957 61 151
    11 B3g 1242 1217 0.980 61 152
    12 B3u 966 949 0.982 61 153
B2Cl4 Diboron tetrachloride 1 A1 1153 1122 0.973 62 154
    2 A1 407 401 0.986 62 155
    3 A1 173 176 1.018 62 156
    5 B2 738 728 0.986 62 157
    6 B2 292 289 0.989 62 158
    7 E 937 917 0.978 62 159
    8 E 500 512 1.023 62 160
    9 E 97 104 1.075 62 161
CH2CCH2 allene 1 A1 3143 3015 0.959 63 162
    2 A1 1488 1443 0.970 63 163
    3 A1 1082 1073 0.992 63 164
    4 B1 871 865 0.994 63 165
    5 B2 3141 3007 0.957 63 166
    6 B2 2012 1957 0.973 63 167
    7 B2 1438 1398 0.972 63 168
    8 E 3228 3086 0.956 63 169
    9 E 1018 999 0.982 63 170
    10 E 856 841 0.982 63 171
    11 E 350 355 1.015 63 172
C2H4O Ethylene oxide 1 A1 3116 3006 0.965 64 173
    2 A1 1549 1467 0.947 64 174
    3 A1 1300 1267 0.975 64 175
    4 A1 1159 1146 0.989 64 176
    5 A1 899 857 0.953 64 177
    6 A2 3196 3063 0.959 64 178
    7 A2 1175 1050 0.893 64 179
    8 A2 1051 1020 0.971 64 180
    9 B1 3211 3065 0.955 64 181
    10 B1 1174 1146 0.976 64 182
    11 B1 813 797 0.981 64 183
    12 B2 3108 3006 0.967 64 184
    13 B2 1511 1459 0.965 64 185
    14 B2 1157 1159 1.002 64 186
    15 B2 851 824 0.969 64 187
H2SO4 Sulfuric acid 1 A 3807 3563 0.936 65 188
    2 A 1250 1216 0.973 65 189
    3 A 1178 1136 0.965 65 190
    4 A 849 831 0.979 65 191
    5 A 552 548 0.994 65 192
    6 A 443 422 0.951 65 193
    7 A 381 379 0.993 65 194
    8 A 246 224 0.912 65 195
    9 B 3803 3567 0.938 65 196
    10 B 1506 1452 0.964 65 197
    11 B 1194 1157 0.969 65 198
    12 B 909 882 0.970 65 199
    13 B 562 558 0.993 65 200
    14 B 503 506 1.007 65 201
    15 B 332 288 0.867 65 202
C2H6 Ethane 1 A1g 3040 2954 0.972 66 203
    2 A1g 1427 1388 0.973 66 204
    3 A1g 1013 995 0.982 66 205
    4 A1u 307 289 0.941 66 206
    5 A2u 3039 2896 0.953 66 207
    6 A2u 1407 1379 0.980 66 208
    7 Eg 3099 2969 0.958 66 209
    8 Eg 1511 1468 0.972 66 210
    9 Eg 1225 1190 0.972 66 211
    10 Eu 3122 2985 0.956 66 212
    11 Eu 1513 1469 0.971 66 213
    12 Eu 821 822 1.002 66 214

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.

40 120 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