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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/aug-cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.971 ± 0.032 54 244 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1478 1405 0.951 1 1
Li2 Lithium diatomic 1 Σg 333 351 1.057 2 2
NaH sodium hydride 1 Σ 1140 1172 1.028 3 3
Na2 Sodium diatomic 1 Σg 151 159 1.053 4 4
BeH beryllium monohydride 1 Σ 2024 2061 1.018 5 5
C2 Carbon diatomic 1 Σg 1818 1855 1.020 6 6
CN Cyano radical 1 Σ 2079 2069 0.995 7 7
N2 Nitrogen diatomic 1 Σg 2322 2359 1.016 8 8
P2 Phosphorus diatomic 1 Σg 749 781 1.043 9 9
BeO beryllium oxide 1 Σ 1391 1457 1.047 10 10
CO Carbon monoxide 1 Σ 2108 2170 1.029 11 11
HS Mercapto radical 1 Σ 2678 2696 1.007 12 12
SO Sulfur monoxide 1 Σ 1076 1151 1.070 13 13
SiS silicon monosulfide 1 Σ 715 750 1.049 14 14
HF Hydrogen fluoride 1 Σ 4085 4138 1.013 15 15
F2 Fluorine diatomic 1 Σg 824 917 1.112 16 16
SF Monosulfur monofluoride 1 Σ 806 838 1.039 17 17
HCl Hydrogen chloride 1 Σ 2974 2991 1.006 18 18
BeCl beryllium monochloride 1 Σ 818 847 1.035 19 19
ClF Chlorine monofluoride 1 Σ 755 783 1.038 20 20
NaCl Sodium Chloride 1 Σ 341 365 1.069 21 21
AlCl Aluminum monochloride 1 Σ 448 482 1.075 22 22
SCl sulfur monochloride 1 Σ 531 577 1.087 23 23
Cl2 Chlorine diatomic 1 Σg 502 560 1.115 24 24
BeH2 beryllium dihydride 2 Σu 2227 2159 0.969 25 25
    3 Πu 722 698 0.966 25 26
SiH2 silicon dihydride 1 A1 2051 1996 0.973 26 27
    2 A1 1023 999 0.976 26 28
    3 B2 2050 1993 0.972 26 29
HCN Hydrogen cyanide 1 Σ 3423 3312 0.968 27 30
    2 Σ 2082 2089 1.003 27 31
    3 Π 701 712 1.015 27 32
H2O Water 1 A1 3789 3657 0.965 28 33
    2 A1 1639 1595 0.973 28 34
    3 B2 3907 3756 0.961 28 35
CO2 Carbon dioxide 1 Σg 1318 1333 1.011 29 36
    2 Σu 2342 2349 1.003 29 37
    3 Πu 660 667 1.011 29 38
N2O Nitrous oxide 1 Σ 2712 2282 0.841 30 39
    2 Σ 1437 1298 0.904 30 40
    3 Π 389 596 1.533 30 41
H2S Hydrogen sulfide 1 A1 2702 2615 0.968 31 42
    2 A1 1193 1183 0.991 31 43
    3 B2 2725 2626 0.964 31 44
SO2 Sulfur dioxide 1 A1 1053 1151 1.093 32 45
    2 A1 476 518 1.088 32 46
    3 B2 1221 1362 1.115 32 47
CS2 Carbon disulfide 1 Σg 658 658 1.000 33 48
    2 Σu 1534 1535 1.000 33 49
    3 Πu 365 397 1.089 33 50
BH3 boron trihydride 2 A2" 1143 1148 1.004 34 51
    3 E' 2682 2602 0.970 34 52
    4 E' 1204 1197 0.994 34 53
AlH3 aluminum trihydride 1 A1' 1923 1900 0.988 35 54
    2 A2" 718 698 0.972 35 55
    3 E' 1931 1883 0.975 35 56
    4 E' 789 783 0.993 35 57
C2H2 Acetylene 1 Σg 3486 3374 0.968 36 58
    2 Σg 1973 1974 1.001 36 59
    3 Σu 3389 3289 0.970 36 60
    4 Πg 376 612 1.630 36 61
    5 Πu 697 730 1.048 36 62
NH3 Ammonia 1 A1 3439 3337 0.970 37 63
    2 A1 1067 950 0.890 37 64
    3 E 3578 3444 0.963 37 65
    4 E 1652 1627 0.985 37 66
P4 Phosphorus tetramer 1 A1 578 601 1.038 38 67
    2 E 343 361 1.051 38 68
    3 T2 433 467 1.079 38 69
H2CO Formaldehyde 1 A1 2937 2782 0.947 39 70
    2 A1 1741 1746 1.003 39 71
    3 A1 1517 1500 0.989 39 72
    4 B1 1168 1167 0.999 39 73
    5 B2 3014 2843 0.943 39 74
    6 B2 1246 1249 1.002 39 75
H2S2 Disulfane 1 A 2667 2556 0.958 40 76
    2 A 881 882 1.001 40 77
    3 A 488 515 1.054 40 78
    4 A 419 417 0.995 40 79
    5 B 2669 2559 0.959 40 80
    6 B 875 878 1.003 40 81
BF3 Borane, trifluoro- 1 A1' 842 888 1.055 41 82
    2 A2" 711 691 0.972 41 83
    3 E' 1405 1449 1.031 41 84
    4 E' 458 480 1.048 41 85
AlF3 Aluminum trifluoride 1 A1' 665 690 1.038 42 86
    2 A2" 292 297 1.016 42 87
    3 E' 924 935 1.012 42 88
    4 E' 244 263 1.077 42 89
BCl3 Borane, trichloro- 1 A1' 469 471 1.004 43 90
    2 A2" 452 460 1.017 43 91
    3 E' 962 956 0.994 43 92
    4 E' 252 243 0.963 43 93
CH4 Methane 1 A1 3022 2917 0.965 44 94
    2 E 1537 1534 0.998 44 95
    3 T2 3151 3019 0.958 44 96
    4 T2 1321 1306 0.989 44 97
HCOOH Formic acid 1 A' 3724 3570 0.959 45 98
    2 A' 3101 2943 0.949 45 99
    3 A' 1779 1770 0.995 45 100
    4 A' 1393 1387 0.996 45 101
    5 A' 1304 1229 0.942 45 102
    6 A' 1113 1105 0.993 45 103
    7 A' 618 625 1.012 45 104
    8 A" 1036 1033 0.997 45 105
    9 A" 663 638 0.962 45 106
C2H4 Ethylene 1 Ag 3154 3026 0.960 46 107
    2 Ag 1656 1623 0.980 46 108
    3 Ag 1354 1342 0.991 46 109
    4 Au 1017 1023 1.006 46 110
    5 B1u 3136 2989 0.953 46 111
    6 B1u 1460 1444 0.989 46 112
    7 B2g 930 940 1.011 46 113
    8 B2u 3251 3105 0.955 46 114
    9 B2u 813 826 1.016 46 115
    10 B3g 3223 3086 0.958 46 116
    11 B3g 1223 1217 0.995 46 117
    12 B3u 959 949 0.990 46 118
CH3OH Methyl alcohol 1 A' 3822 3681 0.963 47 119
    2 A' 3133 3000 0.958 47 120
    3 A' 3007 2844 0.946 47 121
    4 A' 1494 1477 0.989 47 122
    5 A' 1461 1455 0.996 47 123
    6 A' 1374 1345 0.979 47 124
    7 A' 1070 1060 0.991 47 125
    8 A' 1041 1033 0.992 47 126
    9 A" 3072 2960 0.964 47 127
    10 A" 1482 1477 0.996 47 128
    11 A" 1163 1165 1.002 47 129
    12 A" 312 200 0.640 47 130
CHONH2 formamide 1 A' 3734 3564 0.954 48 131
    2 A' 3583 3439 0.960 48 132
    3 A' 2998 2854 0.952 48 133
    4 A' 1761 1754 0.996 48 134
    5 A' 1619 1577 0.974 48 135
    6 A' 1398 1390 0.994 48 136
    7 A' 1265 1258 0.995 48 137
    8 A' 1045 1046 1.001 48 138
    9 A' 554 581 1.048 48 139
    10 A" 1023 1021 0.998 48 140
    11 A" 624 603 0.967 48 141
    12 A" 33 289 8.723 48 142
C2H6 Ethane 1 A1g 3028 2954 0.975 49 143
    2 A1g 1410 1388 0.984 49 144
    3 A1g 1013 995 0.983 49 145
    4 A1u 313 289 0.924 49 146
    5 A2u 3024 2896 0.958 49 147
    6 A2u 1382 1379 0.998 49 148
    7 Eg 3091 2969 0.961 49 149
    8 Eg 1485 1468 0.989 49 150
    9 Eg 1207 1190 0.986 49 151
    10 Eu 3112 2985 0.959 49 152
    11 Eu 1487 1469 0.988 49 153
    12 Eu 810 822 1.015 49 154
C3H5 Allyl radical 1 A1 3255 3114 0.957 50 155
    2 A1 3161 3048 0.964 50 156
    4 A1 1514 1488 0.983 50 157
    5 A1 1261 1245 0.987 50 158
    6 A1 1027 1066 1.038 50 159
    7 A1 420 427 1.017 50 160
    9 A2 548 549 1.002 50 161
    10 B1 985 968 0.982 50 162
    11 B1 794 802 1.009 50 163
    12 B1 526 518 0.985 50 164
    13 B2 3252 3105 0.955 50 165
    14 B2 3145 3016 0.959 50 166
    15 B2 1506 1463 0.971 50 167
    16 B2 1406 1389 0.988 50 168
    17 B2 1186 1182 0.997 50 169
NH2CONH2 Urea 1 A 3668 3545 0.966 51 170
    2 A 3549 3440 0.969 51 171
    3 A 1781 1740 0.977 51 172
    4 A 1621 1590 0.981 51 173
    5 A 1182 1145 0.969 51 174
    6 A 941 940 0.999 51 175
    7 A 608 555 0.912 51 176
    8 A 468 479 1.024 51 177
    9 A 373 233 0.624 51 178
    10 B 3668 3535 0.964 51 179
    11 B 3547 3440 0.970 51 180
    12 B 1629 1590 0.976 51 181
    13 B 1407 1393 0.990 51 182
    14 B 1061 1004 0.947 51 183
    15 B 772 785 1.017 51 184
    16 B 575 580 1.009 51 185
    17 B 543 543 1.000 51 186
    18 B 432 500 1.158 51 187
C3H6 Cyclopropane 1 A1' 3146 3038 0.966 52 188
    2 A1' 1508 1479 0.981 52 189
    3 A1' 1204 1188 0.986 52 190
    4 A1" 1138 1126 0.990 52 191
    5 A2' 1054 1070 1.015 52 192
    6 A2" 3242 3103 0.957 52 193
    7 A2" 838 854 1.019 52 194
    8 E' 3133 3025 0.965 52 195
    9 E' 1454 1438 0.989 52 196
    10 E' 1034 1029 0.995 52 197
    11 E' 879 866 0.985 52 198
    12 E" 3222 3082 0.957 52 199
    13 E" 1195 1188 0.994 52 200
    14 E" 723 739 1.022 52 201
CH2CHCH3 Propene 1 A' 3231 3090 0.956 53 202
    2 A' 3149 3013 0.957 53 203
    3 A' 3133 2991 0.955 53 204
    4 A' 3106 2954 0.951 53 205
    5 A' 3016 2871 0.952 53 206
    6 A' 1683 1650 0.980 53 207
    7 A' 1478 1470 0.995 53 208
    8 A' 1439 1420 0.987 53 209
    9 A' 1386 1378 0.994 53 210
    10 A' 1307 1297 0.993 53 211
    11 A' 1179 1171 0.993 53 212
    12 A' 929 963 1.037 53 213
    13 A' 926 920 0.993 53 214
    14 A' 414 428 1.035 53 215
    15 A" 3082 2954 0.958 53 216
    16 A" 1460 1443 0.988 53 217
    17 A" 1048 1045 0.997 53 218
    18 A" 989 991 1.002 53 219
    19 A" 912 912 1.000 53 220
    20 A" 571 578 1.012 53 221
    21 A" 198 174 0.877 53 222
CHCCH2CH3 1-Butyne 1 A' 3453 3332 0.965 54 223
    2 A' 3116 2988 0.959 54 224
    3 A' 3035     54 225
    4 A' 3032     54 226
    5 A' 2143 2116 0.988 54 227
    6 A' 1485 1470 0.990 54 228
    7 A' 1460 1446 0.990 54 229
    8 A' 1393 1385 0.994 54 230
    9 A' 1331 1322 0.994 54 231
    10 A' 1081 1070 0.990 54 232
    11 A' 1027 1008 0.981 54 233
    12 A' 840 840 1.000 54 234
    13 A' 572 634 1.108 54 235
    14 A' 472 509 1.078 54 236
    15 A' 169 197 1.163 54 237
    16 A" 3121 2988 0.957 54 238
    17 A" 3076 2939 0.956 54 239
    18 A" 1479 1462 0.989 54 240
    19 A" 1273 1261 0.991 54 241
    20 A" 1093 1090 0.997 54 242
    21 A" 773 782 1.011 54 243
    22 A" 555 630 1.135 54 244
    23 A" 302 344 1.139 54 245
    24 A" 201 213 1.060 54 246

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