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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP4=FULL/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.031 38 149 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1416 1405 0.992 1 1
Li2 Lithium diatomic 1 Σg 343 351 1.024 2 2
NaH sodium hydride 1 Σ 1169 1172 1.002 3 3
Na2 Sodium diatomic 1 Σg 183 159 0.871 4 4
BeH beryllium monohydride 1 Σ 2164 2061 0.952 5 5
C2 Carbon diatomic 1 Σg 1773 1855 1.046 6 6
N2 Nitrogen diatomic 1 Σg 2219 2359 1.063 7 7
P2 Phosphorus diatomic 1 Σg 736 781 1.061 8 8
OH Hydroxyl radical 1 Σ 3758 3738 0.995 9 9
BeO beryllium oxide 1 Σ 1120 1457 1.301 10 10
HS Mercapto radical 1 Σ 2721 2696 0.991 11 11
SO Sulfur monoxide 1 Σ 1107 1151 1.040 12 12
HF Hydrogen fluoride 1 Σ 4113 4138 1.006 13 13
SF Monosulfur monofluoride 1 Σ 817 838 1.026 14 14
HCl Hydrogen chloride 1 Σ 3014 2991 0.992 15 15
NaCl Sodium Chloride 1 Σ 350 365 1.041 16 16
AlCl Aluminum monochloride 1 Σ 479 482 1.006 17 17
SCl sulfur monochloride 1 Σ 571 577 1.010 18 18
Cl2 Chlorine diatomic 1 Σg 552 560 1.014 19 19
BeH2 beryllium dihydride 2 Σu 2209 2159 0.977 20 20
    3 Πu 667 698 1.046 20 21
SiH2 silicon dihydride 1 A1 2080 1996 0.960 21 22
    2 A1 1033 999 0.967 21 23
    3 B2 2079 1993 0.959 21 24
HCN Hydrogen cyanide 1 Σ 3461 3312 0.957 22 25
    2 Σ 2038 2089 1.025 22 26
    3 Π 688 712 1.035 22 27
CO2 Carbon dioxide 1 Σg 1281 1333 1.040 23 28
    2 Σu 2347 2349 1.001 23 29
    3 Πu 647 667 1.032 23 30
N2O Nitrous oxide 1 Σ 2185 2282 1.044 24 31
    2 Σ 1239 1298 1.048 24 32
    3 Π 572 596 1.043 24 33
SO2 Sulfur dioxide 1 A1 1024 1151 1.124 25 34
    2 A1 477 518 1.085 25 35
    3 B2 1232 1362 1.105 25 36
BH3 boron trihydride 2 A2" 1167 1148 0.984 26 37
    3 E' 2733 2602 0.952 26 38
    4 E' 1231 1197 0.973 26 39
C2H2 Acetylene 1 Σg 3539 3374 0.953 27 40
    2 Σg 1971 1974 1.002 27 41
    3 Σu 3381 3289 0.973 27 42
    4 Πg 624 612 0.981 27 43
    5 Πu 749 730 0.975 27 44
NH3 Ammonia 1 A1 3494 3337 0.955 28 45
    2 A1 1050 950 0.905 28 46
    3 E 3612 3444 0.954 28 47
    4 E 1670 1627 0.974 28 48
H2CO Formaldehyde 1 A1 2947 2782 0.944 29 49
    2 A1 1738 1746 1.004 29 50
    3 A1 1527 1500 0.982 29 51
    4 B1 1182 1167 0.987 29 52
    5 B2 2978 2843 0.955 29 53
    6 B2 1253 1249 0.997 29 54
BF3 Borane, trifluoro- 1 A1' 887 888 1.001 30 55
    2 A2" 695 691 0.995 30 56
    3 E' 1466 1449 0.988 30 57
    4 E' 475 480 1.010 30 58
AlF3 Aluminum trifluoride 1 A1' 686 690 1.005 31 59
    2 A2" 307 297 0.967 31 60
    3 E' 948 935 0.986 31 61
    4 E' 224 263 1.174 31 62
CH4 Methane 1 A1 3046 2917 0.958 32 63
    2 E 1585 1534 0.968 32 64
    3 T2 3154 3019 0.957 32 65
    4 T2 1355 1306 0.964 32 66
C2H4 Ethylene 1 Ag 3176 3026 0.953 33 67
    2 Ag 1674 1623 0.970 33 68
    3 Ag 1370 1342 0.980 33 69
    4 Au 1017 1023 1.006 33 70
    5 B1u 3142 2989 0.951 33 71
    6 B1u 1476 1444 0.978 33 72
    7 B2g 930 940 1.010 33 73
    8 B2u 3240 3105 0.958 33 74
    9 B2u 803 826 1.028 33 75
    10 B3g 3206 3086 0.963 33 76
    11 B3g 1240 1217 0.981 33 77
    12 B3u 967 949 0.982 33 78
CH3OH Methyl alcohol 1 A' 3849 3681 0.956 34 79
    2 A' 3136 3000 0.957 34 80
    3 A' 3031 2844 0.938 34 81
    4 A' 1533 1477 0.964 34 82
    5 A' 1487 1455 0.979 34 83
    6 A' 1377 1345 0.977 34 84
    7 A' 1083 1060 0.979 34 85
    8 A' 1051 1033 0.983 34 86
    9 A" 3077 2960 0.962 34 87
    10 A" 1523 1477 0.970 34 88
    11 A" 1186 1165 0.982 34 89
    12 A" 288 200 0.695 34 90
CHONH2 formamide 1 A' 3745 3564 0.951 35 91
    2 A' 3609 3439 0.953 35 92
    3 A' 2988 2854 0.955 35 93
    4 A' 1760 1754 0.997 35 94
    5 A' 1623 1577 0.972 35 95
    6 A' 1408 1390 0.987 35 96
    7 A' 1269 1258 0.992 35 97
    8 A' 1037 1046 1.008 35 98
    9 A' 554 581 1.049 35 99
    10 A" 1049 1021 0.974 35 100
    11 A" 632 603 0.955 35 101
    12 A" 97 289 2.970 35 102
C2H6 Ethane 1 A1g 3049 2954 0.969 36 103
    2 A1g 1436 1388 0.967 36 104
    3 A1g 1018 995 0.977 36 105
    4 A1u 300 289 0.965 36 106
    5 A2u 3049 2896 0.950 36 107
    6 A2u 1414 1379 0.975 36 108
    7 Eg 3097 2969 0.959 36 109
    8 Eg 1525 1468 0.963 36 110
    9 Eg 1234 1190 0.965 36 111
    10 Eu 3118 2985 0.957 36 112
    11 Eu 1522 1469 0.965 36 113
    12 Eu 825 822 0.997 36 114
C3H6 Cyclopropane 1 A1' 3171 3038 0.958 37 115
    2 A1' 1529 1479 0.967 37 116
    3 A1' 1220 1188 0.974 37 117
    4 A1" 1145 1126 0.983 37 118
    5 A2' 1075 1070 0.996 37 119
    6 A2" 3243 3103 0.957 37 120
    7 A2" 849 854 1.006 37 121
    8 E' 3157 3025 0.958 37 122
    9 E' 1480 1438 0.972 37 123
    10 E' 1045 1029 0.985 37 124
    11 E' 892 866 0.971 37 125
    12 E" 3221 3082 0.957 37 126
    13 E" 1214 1188 0.979 37 127
    14 E" 731 739 1.011 37 128
CH2CHCH3 Propene 1 A' 3218 3090 0.960 38 129
    2 A' 3156 3013 0.955 38 130
    3 A' 3135 2991 0.954 38 131
    4 A' 3108 2954 0.951 38 132
    5 A' 3034 2871 0.946 38 133
    6 A' 1699 1650 0.971 38 134
    7 A' 1514 1470 0.971 38 135
    8 A' 1458 1420 0.974 38 136
    9 A' 1417 1378 0.973 38 137
    10 A' 1317 1297 0.984 38 138
    11 A' 1194 1171 0.981 38 139
    12 A' 943 963 1.022 38 140
    13 A' 935 920 0.984 38 141
    14 A' 418 428 1.023 38 142
    15 A" 3091 2954 0.956 38 143
    16 A" 1501 1443 0.961 38 144
    17 A" 1081 1045 0.966 38 145
    18 A" 1025 991 0.967 38 146
    19 A" 934 912 0.976 38 147
    20 A" 589 578 0.982 38 148
    21 A" 210 174 0.828 38 149

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 70 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 50 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 30 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 10 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