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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2=FULL/cc-pCVTZ
Scale factor How many Source
Molecules Vibrations
0.951 ± 0.035 66 214 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1430 1405 0.983 1 1
Li2 Lithium diatomic 1 Σg 347 351 1.013 2 2
NaH sodium hydride 1 Σ 1195 1172 0.981 3 3
Na2 Sodium diatomic 1 Σg 165 159 0.962 4 4
BeH beryllium monohydride 1 Σ 2114 2061 0.975 5 5
C2 Carbon diatomic 1 Σg 1889 1855 0.982 6 6
SiH Silylidyne 1 Σ 2094 2043 0.975 7 7
CN Cyano radical 1 Σ 2900 2069 0.713 8 8
N2 Nitrogen diatomic 1 Σg 2207 2359 1.068 9 9
P2 Phosphorus diatomic 1 Σg 737 781 1.059 10 10
OH Hydroxyl radical 1 Σ 3818 3738 0.979 11 11
LiO lithium oxide 1 Σ 820 815 0.994 12 12
CO Carbon monoxide 1 Σ 2132 2170 1.018 13 13
NaO sodium monoxide 1 Σ 499 492 0.987 14 14
MgO magnesium oxide 1 Σ 1017 785 0.772 15 15
SiO Silicon monoxide 1 Σ 1204 1242 1.031 16 16
HS Mercapto radical 1 Σ 2775 2696 0.972 17 17
SO Sulfur monoxide 1 Σ 1151 1151 1.000 18 18
S2 Sulfur diatomic 1 Σg 722 726 1.005 19 19
HF Hydrogen fluoride 1 Σ 4177 4138 0.991 20 20
LiF lithium fluoride 1 Σ 903 911 1.009 21 21
CF Fluoromethylidyne 1 Σ 1348 1308 0.970 22 22
NF nitrogen fluoride 1 Σ 1189 1141 0.960 23 23
F2 Fluorine diatomic 1 Σg 1021 917 0.898 24 24
NaF sodium fluoride 1 Σ 543 536 0.986 25 25
AlF Aluminum monofluoride 1 Σ 789 802 1.017 26 26
SF Monosulfur monofluoride 1 Σ 857 838 0.977 27 27
HCl Hydrogen chloride 1 Σ 3066 2991 0.975 28 28
LiCl lithium chloride 1 Σ 646 643 0.996 29 29
ClF Chlorine monofluoride 1 Σ 809 783 0.969 30 30
NaCl Sodium Chloride 1 Σ 361 365 1.010 31 31
Cl2 Chlorine diatomic 1 Σg 583 560 0.960 32 32
BeH2 beryllium dihydride 2 Σu 2283 2159 0.946 33 33
    3 Πu 726 698 0.961 33 34
MgH2 magnesium dihydride 2 Σu 1686 1572 0.932 34 35
    3 Πu 466 440 0.944 34 36
HCN Hydrogen cyanide 1 Σ 3471 3312 0.954 35 37
    2 Σ 2041 2089 1.024 35 38
    3 Π 726 712 0.981 35 39
H2O Water 1 A1 3857 3657 0.948 36 40
    2 A1 1650 1595 0.966 36 41
    3 B2 3976 3756 0.945 36 42
HO2 Hydroperoxy radical 1 A' 3694 3436 0.930 37 43
    2 A' 1460 1392 0.954 37 44
    3 A' 1236 1098 0.888 37 45
CO2 Carbon dioxide 1 Σg 1337 1333 0.997 38 46
    2 Σu 2428 2349 0.968 38 47
    3 Πu 662 667 1.008 38 48
N2O Nitrous oxide 1 Σ 2249 2282 1.015 39 49
    2 Σ 1302 1298 0.997 39 50
    3 Π 599 596 0.996 39 51
H2S Hydrogen sulfide 1 A1 2792 2615 0.937 40 52
    2 A1 1216 1183 0.973 40 53
    3 B2 2812 2626 0.934 40 54
SO2 Sulfur dioxide 1 A1 1137 1151 1.013 41 55
    2 A1 507 518 1.020 41 56
    3 B2 1367 1362 0.996 41 57
CS2 Carbon disulfide 1 Σg 681 658 0.966 42 58
    2 Σu 1633 1535 0.940 42 59
    3 Πu 407 397 0.975 42 60
CF2 Difluoromethylene 1 A1 1275 1225 0.961 43 61
    2 A1 684 667 0.975 43 62
    3 B2 1169 1114 0.953 43 63
FNO Nitrosyl fluoride 1 A' 1874 1844 0.984 44 64
    2 A' 772 766 0.992 44 65
    3 A' 507 520 1.025 44 66
HOCl hypochlorous acid 1 A' 3818 3609 0.945 45 67
    2 A' 1283 1239 0.965 45 68
    3 A' 773 724 0.937 45 69
BH3 boron trihydride 2 A2" 1177 1148 0.975 46 70
    3 E' 2752 2602 0.945 46 71
    4 E' 1243 1197 0.963 46 72
AlH3 aluminum trihydride 1 A1' 1990 1900 0.955 47 73
    2 A2" 733 698 0.952 47 74
    3 E' 1991 1883 0.946 47 75
    4 E' 813 783 0.964 47 76
C2H2 Acetylene 1 Σg 3537 3374 0.954 48 77
    2 Σg 1985 1974 0.995 48 78
    3 Σu 3450 3289 0.953 48 79
    4 Πg 596 612 1.026 48 80
    5 Πu 754 730 0.969 48 81
SiH3 Silyl radical 1 A1 2279 2136 0.937 49 82
    2 A1 802 728 0.908 49 83
    3 E 2313 2185 0.945 49 84
    4 E 967 922 0.953 49 85
PH3 Phosphine 1 A1 2486 2323 0.934 50 86
    2 A1 1025 992 0.968 50 87
    3 E 2500 2328 0.931 50 88
    4 E 1167 1118 0.958 50 89
H2CO Formaldehyde 1 A1 2974 2782 0.936 51 90
    2 A1 1778 1746 0.982 51 91
    3 A1 1555 1500 0.964 51 92
    4 B1 1211 1167 0.964 51 93
    5 B2 3047 2843 0.933 51 94
    6 B2 1283 1249 0.974 51 95
H2O2 Hydrogen peroxide 1 A 3820 3599 0.942 52 96
    2 A 1440 1402 0.973 52 97
    3 A 947 877 0.926 52 98
    4 A 373 371 0.995 52 99
    5 B 3819 3608 0.945 52 100
    6 B 1330 1266 0.952 52 101
H2CS Thioformaldehyde 1 A1 3115 2971 0.954 53 102
    2 A1 1509 1456 0.965 53 103
    3 A1 1107 1059 0.957 53 104
    4 B1 1029 990 0.962 53 105
    5 B2 3210 3025 0.942 53 106
    6 B2 1017 991 0.975 53 107
H2S2 Disulfane 1 A 2742 2556 0.932 54 108
    2 A 914 882 0.965 54 109
    3 A 542 515 0.950 54 110
    4 A 452 417 0.924 54 111
    5 B 2745 2559 0.932 54 112
    6 B 911 878 0.964 54 113
BF3 Borane, trifluoro- 1 A1' 899 888 0.988 55 114
    2 A2" 699 691 0.989 55 115
    3 E' 1487 1449 0.974 55 116
    4 E' 484 480 0.993 55 117
AlF3 Aluminum trifluoride 1 A1' 693 690 0.995 56 118
    2 A2" 301 297 0.985 56 119
    3 E' 961 935 0.973 56 120
    4 E' 245 263 1.073 56 121
ClF3 Chlorine trifluoride 1 A1 791 752 0.950 57 122
    2 A1 550 529 0.961 57 123
    3 A1 337 328 0.972 57 124
    4 B1 341 328 0.961 57 125
    5 B2 758 702 0.926 57 126
    6 B2 446 442 0.990 57 127
CH4 Methane 1 A1 3082 2917 0.946 58 128
    2 E 1588 1534 0.966 58 129
    3 T2 3220 3019 0.938 58 130
    4 T2 1351 1306 0.967 58 131
SiH4 Silane 1 A1 2306 2187 0.949 59 132
    2 E 1010 975 0.966 59 133
    3 T2 2314 2191 0.947 59 134
    4 T2 954 914 0.958 59 135
CH3Cl Methyl chloride 1 A1 3120 2966 0.951 60 136
    2 A1 1399 1355 0.968 60 137
    3 A1 775 732 0.945 60 138
    4 E 3231 3042 0.941 60 139
    5 E 1507 1455 0.965 60 140
    6 E 1046 1015 0.970 60 141
C2H4 Ethylene 1 Ag 3202 3026 0.945 61 142
    2 Ag 1689 1623 0.961 61 143
    3 Ag 1387 1342 0.967 61 144
    4 Au 1079 1023 0.948 61 145
    5 B1u 3185 2989 0.938 61 146
    6 B1u 1487 1444 0.971 61 147
    7 B2g 964 940 0.974 61 148
    8 B2u 3301 3105 0.941 61 149
    9 B2u 831 826 0.994 61 150
    10 B3g 3275 3086 0.942 61 151
    11 B3g 1249 1217 0.974 61 152
    12 B3u 985 949 0.964 61 153
B2Cl4 Diboron tetrachloride 1 A1 1182 1122 0.950 62 154
    2 A1 416 401 0.964 62 155
    3 A1 175 176 1.003 62 156
    5 B2 755 728 0.964 62 157
    6 B2 297 289 0.973 62 158
    7 E 957 917 0.958 62 159
    8 E 507 512 1.010 62 160
    9 E 95 104 1.097 62 161
CH2CCH2 allene 1 A1 3184 3015 0.947 63 162
    2 A1 1492 1443 0.967 63 163
    3 A1 1101 1073 0.975 63 164
    4 B1 898 865 0.963 63 165
    5 B2 3184 3007 0.945 63 166
    6 B2 2046 1957 0.956 63 167
    7 B2 1439 1398 0.972 63 168
    8 E 3276 3086 0.942 63 169
    9 E 1019 999 0.980 63 170
    10 E 865 841 0.973 63 171
    11 E 364 355 0.974 63 172
C2H4O Ethylene oxide 1 A1 3163 3006 0.950 64 173
    2 A1 1559 1467 0.941 64 174
    3 A1 1317 1267 0.962 64 175
    4 A1 1158 1146 0.989 64 176
    5 A1 912 857 0.940 64 177
    6 A2 3253 3063 0.942 64 178
    7 A2 1187 1050 0.885 64 179
    8 A2 1061 1020 0.961 64 180
    9 B1 3267 3065 0.938 64 181
    10 B1 1182 1146 0.969 64 182
    11 B1 828 797 0.962 64 183
    12 B2 3156 3006 0.953 64 184
    13 B2 1524 1459 0.957 64 185
    14 B2 1162 1159 0.997 64 186
    15 B2 863 824 0.955 64 187
H2SO4 Sulfuric acid 1 A 3815 3563 0.934 65 188
    2 A 1262 1216 0.964 65 189
    3 A 1164 1136 0.976 65 190
    4 A 851 831 0.977 65 191
    5 A 553 548 0.990 65 192
    6 A 449 422 0.940 65 193
    7 A 385 379 0.984 65 194
    8 A 249 224 0.898 65 195
    9 B 3811 3567 0.936 65 196
    10 B 1521 1452 0.955 65 197
    11 B 1182 1157 0.978 65 198
    12 B 906 882 0.973 65 199
    13 B 564 558 0.990 65 200
    14 B 505 506 1.002 65 201
    15 B 340 288 0.845 65 202
C2H6 Ethane 1 A1g 3087 2954 0.957 66 203
    2 A1g 1433 1388 0.969 66 204
    3 A1g 1033 995 0.964 66 205
    4 A1u 316 289 0.913 66 206
    5 A2u 3089 2896 0.938 66 207
    6 A2u 1414 1379 0.976 66 208
    7 Eg 3162 2969 0.939 66 209
    8 Eg 1525 1468 0.963 66 210
    9 Eg 1232 1190 0.966 66 211
    10 Eu 3184 2985 0.938 66 212
    11 Eu 1525 1469 0.963 66 213
    12 Eu 830 822 0.991 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.

40 140 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