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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2/cc-pCVTZ
Scale factor How many Source
Molecules Vibrations
0.953 ± 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 1424 1405 0.987 1 1
Li2 Lithium diatomic 1 Σg 343 351 1.026 2 2
NaH sodium hydride 1 Σ 1176 1172 0.996 3 3
Na2 Sodium diatomic 1 Σg 156 159 1.017 4 4
BeH beryllium monohydride 1 Σ 2108 2061 0.978 5 5
C2 Carbon diatomic 1 Σg 1882 1855 0.986 6 6
SiH Silylidyne 1 Σ 2095 2043 0.975 7 7
CN Cyano radical 1 Σ 2897 2069 0.714 8 8
N2 Nitrogen diatomic 1 Σg 2197 2359 1.074 9 9
P2 Phosphorus diatomic 1 Σg 732 781 1.066 10 10
OH Hydroxyl radical 1 Σ 3813 3738 0.980 11 11
LiO lithium oxide 1 Σ 815 815 1.000 12 12
CO Carbon monoxide 1 Σ 2124 2170 1.022 13 13
NaO sodium monoxide 1 Σ 494 492 0.996 14 14
MgO magnesium oxide 1 Σ 1031 785 0.762 15 15
SiO Silicon monoxide 1 Σ 1200 1242 1.034 16 16
HS Mercapto radical 1 Σ 2770 2696 0.974 17 17
SO Sulfur monoxide 1 Σ 1148 1151 1.002 18 18
S2 Sulfur diatomic 1 Σg 719 726 1.009 19 19
HF Hydrogen fluoride 1 Σ 4173 4138 0.992 20 20
LiF lithium fluoride 1 Σ 899 911 1.013 21 21
NF nitrogen fluoride 1 Σ 1185 1141 0.963 22 22
F2 Fluorine diatomic 1 Σg 1020 917 0.899 23 23
NaF sodium fluoride 1 Σ 554 536 0.968 24 24
AlF Aluminum monofluoride 1 Σ 790 802 1.015 25 25
SF Monosulfur monofluoride 1 Σ 857 838 0.978 26 26
HCl Hydrogen chloride 1 Σ 3061 2991 0.977 27 27
LiCl lithium chloride 1 Σ 640 643 1.005 28 28
ClF Chlorine monofluoride 1 Σ 807 783 0.970 29 29
NaCl Sodium Chloride 1 Σ 355 365 1.026 30 30
Cl2 Chlorine diatomic 1 Σg 581 560 0.963 31 31
BeH2 beryllium dihydride 2 Σu 2277 2159 0.948 32 32
    3 Πu 725 698 0.963 32 33
MgH2 magnesium dihydride 2 Σu 1664 1572 0.945 33 34
    3 Πu 443 440 0.992 33 35
HCN Hydrogen cyanide 1 Σ 3466 3312 0.956 34 36
    2 Σ 2031 2089 1.028 34 37
    3 Π 724 712 0.983 34 38
H2O Water 1 A1 3851 3657 0.950 35 39
    2 A1 1651 1595 0.966 35 40
    3 B2 3970 3756 0.946 35 41
HO2 Hydroperoxy radical 1 A' 3689 3436 0.931 36 42
    2 A' 1458 1392 0.955 36 43
    3 A' 1233 1098 0.890 36 44
CO2 Carbon dioxide 1 Σg 1332 1333 1.000 37 45
    2 Σu 2421 2349 0.970 37 46
    3 Πu 660 667 1.010 37 47
N2O Nitrous oxide 1 Σ 2240 2282 1.019 38 48
    2 Σ 1296 1298 1.002 38 49
    3 Π 596 596 1.001 38 50
H2S Hydrogen sulfide 1 A1 2786 2615 0.939 39 51
    2 A1 1216 1183 0.973 39 52
    3 B2 2805 2626 0.936 39 53
SO2 Sulfur dioxide 1 A1 1134 1151 1.016 40 54
    2 A1 506 518 1.022 40 55
    3 B2 1363 1362 0.999 40 56
CS2 Carbon disulfide 1 Σg 679 658 0.970 41 57
    2 Σu 1627 1535 0.944 41 58
    3 Πu 405 397 0.981 41 59
CF2 Difluoromethylene 1 A1 1271 1225 0.964 42 60
    2 A1 681 667 0.979 42 61
    3 B2 1165 1114 0.957 42 62
FNO Nitrosyl fluoride 1 A' 1868 1844 0.987 43 63
    2 A' 771 766 0.994 43 64
    3 A' 506 520 1.027 43 65
HOCl hypochlorous acid 1 A' 3802 3609 0.949 44 66
    2 A' 1280 1239 0.967 44 67
    3 A' 771 724 0.939 44 68
BH3 boron trihydride 2 A2" 1175 1148 0.976 45 69
    3 E' 2745 2602 0.948 45 70
    4 E' 1241 1197 0.964 45 71
AlH3 aluminum trihydride 1 A1' 1984 1900 0.958 46 72
    2 A2" 730 698 0.956 46 73
    3 E' 1984 1883 0.949 46 74
    4 E' 810 783 0.968 46 75
C2H2 Acetylene 1 Σg 3531 3374 0.956 47 76
    2 Σg 1978 1974 0.998 47 77
    3 Σu 3446 3289 0.955 47 78
    4 Πg 590 612 1.036 47 79
    5 Πu 753 730 0.970 47 80
SiH3 Silyl radical 1 A1 2271 2136 0.941 48 81
    2 A1 804 728 0.905 48 82
    3 E 2304 2185 0.949 48 83
    4 E 965 922 0.956 48 84
PH3 Phosphine 1 A1 2481 2323 0.936 49 85
    2 A1 1025 992 0.968 49 86
    3 E 2493 2328 0.934 49 87
    4 E 1166 1118 0.959 49 88
H2CO Formaldehyde 1 A1 2969 2782 0.937 50 89
    2 A1 1773 1746 0.985 50 90
    3 A1 1553 1500 0.966 50 91
    4 B1 1208 1167 0.966 50 92
    5 B2 3041 2843 0.935 50 93
    6 B2 1280 1249 0.976 50 94
H2O2 Hydrogen peroxide 1 A 3814 3599 0.944 51 95
    2 A 1438 1402 0.975 51 96
    3 A 945 877 0.928 51 97
    4 A 373 371 0.996 51 98
    5 B 3813 3608 0.946 51 99
    6 B 1328 1266 0.953 51 100
H2CS Thioformaldehyde 1 A1 3110 2971 0.955 52 101
    2 A1 1507 1456 0.966 52 102
    3 A1 1103 1059 0.960 52 103
    4 B1 1026 990 0.965 52 104
    5 B2 3205 3025 0.944 52 105
    6 B2 1015 991 0.977 52 106
H2S2 Disulfane 1 A 2736 2556 0.934 53 107
    2 A 912 882 0.967 53 108
    3 A 540 515 0.953 53 109
    4 A 452 417 0.923 53 110
    5 B 2739 2559 0.934 53 111
    6 B 910 878 0.964 53 112
BF3 Borane, trifluoro- 1 A1' 896 888 0.991 54 113
    2 A2" 696 691 0.992 54 114
    3 E' 1483 1449 0.977 54 115
    4 E' 482 480 0.996 54 116
AlF3 Aluminum trifluoride 1 A1' 689 690 1.001 55 117
    2 A2" 300 297 0.990 55 118
    3 E' 956 935 0.978 55 119
    4 E' 243 263 1.080 55 120
ClF3 Chlorine trifluoride 1 A1 790 752 0.952 56 121
    2 A1 550 529 0.962 56 122
    3 A1 337 328 0.973 56 123
    4 B1 341 328 0.962 56 124
    5 B2 758 702 0.926 56 125
    6 B2 446 442 0.991 56 126
CH4 Methane 1 A1 3077 2917 0.948 57 127
    2 E 1586 1534 0.967 57 128
    3 T2 3213 3019 0.940 57 129
    4 T2 1350 1306 0.967 57 130
SiH4 Silane 1 A1 2299 2187 0.951 58 131
    2 E 1006 975 0.969 58 132
    3 T2 2305 2191 0.950 58 133
    4 T2 953 914 0.959 58 134
CH3Cl Methyl chloride 1 A1 3114 2966 0.952 59 135
    2 A1 1397 1355 0.970 59 136
    3 A1 772 732 0.949 59 137
    4 E 3225 3042 0.943 59 138
    5 E 1506 1455 0.966 59 139
    6 E 1044 1015 0.972 59 140
C2H4 Ethylene 1 Ag 3196 3026 0.947 60 141
    2 Ag 1685 1623 0.963 60 142
    3 Ag 1385 1342 0.969 60 143
    4 Au 1077 1023 0.950 60 144
    5 B1u 3180 2989 0.940 60 145
    6 B1u 1485 1444 0.972 60 146
    7 B2g 960 940 0.979 60 147
    8 B2u 3295 3105 0.942 60 148
    9 B2u 828 826 0.997 60 149
    10 B3g 3269 3086 0.944 60 150
    11 B3g 1247 1217 0.976 60 151
    12 B3u 983 949 0.966 60 152
B2Cl4 Diboron tetrachloride 1 A1 1164 1122 0.964 61 153
    2 A1 412 401 0.973 61 154
    3 A1 174 176 1.013 61 155
    5 B2 749 728 0.973 61 156
    6 B2 295 289 0.981 61 157
    7 E 950 917 0.965 61 158
    8 E 503 512 1.017 61 159
    9 E 95 104 1.098 61 160
CH2CCH2 allene 1 A1 3178 3015 0.949 62 161
    2 A1 1489 1443 0.969 62 162
    3 A1 1097 1073 0.978 62 163
    4 B1 896 865 0.965 62 164
    5 B2 3178 3007 0.946 62 165
    6 B2 2039 1957 0.960 62 166
    7 B2 1437 1398 0.973 62 167
    8 E 3270 3086 0.944 62 168
    9 E 1018 999 0.982 62 169
    10 E 862 841 0.976 62 170
    11 E 362 355 0.980 62 171
C2H4O Ethylene oxide 1 A1 3157 3006 0.952 63 172
    2 A1 1556 1467 0.943 63 173
    3 A1 1313 1267 0.965 63 174
    4 A1 1156 1146 0.991 63 175
    5 A1 909 857 0.943 63 176
    6 A2 3247 3063 0.943 63 177
    7 A2 1184 1050 0.887 63 178
    8 A2 1058 1020 0.964 63 179
    9 B1 3261 3065 0.940 63 180
    10 B1 1179 1146 0.972 63 181
    11 B1 825 797 0.966 63 182
    12 B2 3150 3006 0.954 63 183
    13 B2 1522 1459 0.959 63 184
    14 B2 1160 1159 0.999 63 185
    15 B2 858 824 0.960 63 186
H2SO4 Sulfuric acid 1 A 3799 3563 0.938 64 187
    2 A 1260 1216 0.965 64 188
    3 A 1163 1136 0.977 64 189
    4 A 847 831 0.981 64 190
    5 A 551 548 0.994 64 191
    6 A 448 422 0.942 64 192
    7 A 384 379 0.987 64 193
    8 A 252 224 0.889 64 194
    9 B 3794 3567 0.940 64 195
    10 B 1518 1452 0.957 64 196
    11 B 1180 1157 0.980 64 197
    12 B 902 882 0.978 64 198
    13 B 562 558 0.993 64 199
    14 B 503 506 1.005 64 200
    15 B 338 288 0.851 64 201
C2H6 Ethane 1 A1g 3081 2954 0.959 65 202
    2 A1g 1430 1388 0.970 65 203
    3 A1g 1028 995 0.967 65 204
    4 A1u 315 289 0.916 65 205
    5 A2u 3083 2896 0.939 65 206
    6 A2u 1411 1379 0.977 65 207
    7 Eg 3156 2969 0.941 65 208
    8 Eg 1523 1468 0.964 65 209
    9 Eg 1230 1190 0.968 65 210
    10 Eu 3178 2985 0.939 65 211
    11 Eu 1523 1469 0.964 65 212
    12 Eu 827 822 0.994 65 213

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