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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at ROHF/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.901 ± 0.080 60 159 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
C3H7 Isopropyl radical 1 A 3283 3052 0.930 1 1
    2 A 3212 3052 0.950 1 2
    3 A 3176 2920 0.919 1 3
    4 A 3115 2850 0.915 1 4
    5 A 1608 1468 0.913 1 5
    6 A 1605 1440 0.897 1 6
    8 A 1277 1165 0.912 1 7
    10 A 923 879 0.952 1 8
    12 A 381 364 0.956 1 9
    14 A 3213 2920 0.909 1 10
    15 A 3172 2920 0.920 1 11
    16 A 3111 2830 0.910 1 12
    19 A 1538 1388 0.902 1 13
    20 A 1474 1378 0.935 1 14
C2H5 Ethyl radical 14 A' 3271 3033 0.927 2 15
    12 A' 3183 2842 0.893 2 16
    8 A' 1588 1440 0.907 2 17
    7 A' 1527 1366 0.895 2 18
    5 A' 1106 1138 1.029 2 19
    2 A' 529 528 0.999 2 20
    15 A" 3367 3112 0.924 2 21
    13 A" 3214 2987 0.929 2 22
    10 A" 1604 1440 0.898 2 23
    6 A" 1302 1175 0.903 2 24
CN Cyano radical 1 Σ 2451 2069 0.844 3 25
C2H Ethynyl radical 1 Σ 3621 3299 0.911 4 26
    2 Σ 2281 1841 0.807 4 27
    3 Π 751 372 0.495 4 28
CH3 Methyl radical 1 A1' 3246 3004 0.926 5 29
    2 A2" 174 606 3.485 5 30
    3 E' 3423 3161 0.923 5 31
    4 E' 1522 1396 0.917 5 32
CF3 Trifluoromethyl radical 1 A1 1221 1089 0.892 6 33
    2 A1 772 701 0.909 6 34
    3 E 1424 1260 0.885 6 35
    4 E 562 509 0.906 6 36
C6H5 phenyl 1 A1 3349 3086 0.922 7 37
    2 A1 3336 3072 0.921 7 38
    3 A1 3311 3037 0.917 7 39
    4 A1 1734 1497 0.864 7 40
    5 A1 1610 1439 0.894 7 41
    6 A1 1264 1151 0.911 7 42
    7 A1 1118 1028 0.919 7 43
    8 A1 1079 998 0.925 7 44
    9 A1 1070 973 0.910 7 45
    10 A1 661 605 0.916 7 46
    11 A2 1093 945 0.864 7 47
    12 A2 933 816 0.874 7 48
    13 A2 449     7 49
    14 B1 1116 990 0.887 7 50
    15 B1 1000 873 0.873 7 51
    16 B1 801 703 0.877 7 52
    17 B1 745 655 0.879 7 53
    18 B1 470 415 0.883 7 54
    19 B2 3344 3070 0.918 7 55
    20 B2 3321 3060 0.921 7 56
    21 B2 1767 1593 0.902 7 57
    22 B2 1581 1432 0.906 7 58
    23 B2 1418 1310 0.924 7 59
    24 B2 1325 1281 0.967 7 60
    25 B2 1199 1159 0.967 7 61
    26 B2 1132 1060 0.936 7 62
    27 B2 650 588 0.904 7 63
CH2 Methylene 1 A1 3259 2806 0.861 8 64
    2 A1 1300 963 0.741 8 65
    3 B2 3468 3190 0.920 8 66
CH2OH Hydroxymethyl radical 1 A 4176 3650 0.874 9 67
    4 A 1607 1459 0.908 9 68
    5 A 1469 1334 0.908 9 69
    6 A 1274 1176 0.923 9 70
    7 A 1150 1048 0.912 9 71
    8 A 884 482 0.545 9 72
    9 A 400 234 0.585 9 73
HCO Formyl radical 1 A' 2944 2434 0.827 10 74
    2 A' 2131 1868 0.877 10 75
    3 A' 1250 1081 0.865 10 76
C2H3 vinyl 1 A' 3376 3141 0.930 11 77
    2 A' 3333 2953 0.886 11 78
    3 A' 3249 2912 0.896 11 79
    5 A' 1508 1360 0.902 11 80
    7 A' 826 674 0.816 11 81
    8 A" 1057 895 0.847 11 82
    9 A" 966 857 0.887 11 83
C3H3 Propargyl radical 1 A1 3620 3322 0.918 12 84
    6 B1 764 687 0.899 12 85
    7 B1 507 490 0.966 12 86
HO2 Hydroperoxy radical 1 A' 4070 3436 0.844 13 87
    2 A' 1607 1392 0.866 13 88
    3 A' 1251 1098 0.877 13 89
CH Methylidyne 1 Σ 3035 2861 0.943 14 90
OH Hydroxyl radical 1 Σ 4053 3738 0.922 15 91
NF2 Difluoroamino radical 1 A1 1271 1075 0.846 16 92
    2 A1 670 573 0.855 16 93
    3 B2 1179 942 0.799 16 94
CF Fluoromethylidyne 1 Σ 1417 1308 0.923 17 95
CCl carbon monochloride 1 Σ 867 877 1.011 18 96
O2 Oxygen diatomic 1 Σg 2004 1580 0.788 19 97
BN boron nitride 1 Σ 1778 1520 0.855 20 98
OClO Chlorine dioxide 1 A1 1138 946 0.831 21 99
    2 A1 543 448 0.824 21 100
    3 B2 1323 1110 0.839 21 101
NO Nitric oxide 1 Σ 2253 1904 0.845 22 102
NO2 Nitrogen dioxide 1 A1 1622 1318 0.813 23 103
    2 A1 855 750 0.877 23 104
    3 B2 1925 1618 0.841 23 105
SiF silicon monofluoride 1 Σ 897 857 0.956 24 106
NS Mononitrogen monosulfide 1 Σ 1343 1219 0.907 25 107
SiN Silicon nitride 1 Σ 1309 1151 0.880 26 108
FO Oxygen monofluoride 1 Σ 1246 1053 0.845 27 109
PO2 Phosphorus dioxide 1 A1 1259 1076 0.855 28 110
    2 A1 474 397 0.837 28 111
    3 B2 1565 1328 0.848 28 112
C4 Carbon tetramer 1 Σg 2321 2057 0.886 29 113
    3 Σu 1292 1549 1.199 29 114
    4 Πg 467 323 0.691 29 115
    5 Πu 212 160 0.756 29 116
BS boron sulfide 1 Σ 1261 1180 0.936 30 117
AlS Aluminum sulfide 1 Σ 681 617 0.906 31 118
PS phosphorus sulfide 1 Σ 823 739 0.898 32 119
CP Carbon monophosphide 1 Σ 1448 1240 0.856 33 120
BO boron monoxide 1 Σ 2097 1885 0.899 34 121
Si2 Silicon diatomic 1 Σg 593 511 0.862 35 122
SeO Selenium monoxide 1 Σ 1121 915 0.816 36 123
DO Hydroxyl-d 1 Σ 2951 2720 0.922 37 124
BeH beryllium monohydride 1 Σ 2129 2061 0.968 38 125
PH2 Phosphino radical 1 A1 2507 2310 0.921 39 126
    2 A1 1222 1102 0.902 39 127
SiH3 Silyl radical 1 A1 2298 2136 0.929 40 128
    2 A1 903 728 0.806 40 129
    3 E 2314 2185 0.944 40 130
    4 E 1010 922 0.913 40 131
NH2 Amino radical 1 A1 3612 3219 0.891 41 132
    2 A1 1649 1497 0.908 41 133
    3 B2 3700 3301 0.892 41 134
NH Imidogen 1 Σ 3544 3283 0.926 42 135
SiH Silylidyne 1 Σ 2119 2043 0.964 43 136
DS Mercapto-d 1 Σ 2035 1886 0.927 44 137
SO Sulfur monoxide 1 Σ 1372 1151 0.839 45 138
BO2 Boron dioxide 1 Σg 1193 1278 1.071 46 139
    2 Σu 2694 1056 0.392 46 140
    3 Πu 536 448 0.836 46 141
SH Mercapto radical 1 Σ 2834 2696 0.952 47 142
HSe Selenium monohydride 1 Σ 2560 2400 0.937 48 143
SiCl Clorosilylidyne 1 Σ 528 536 1.015 49 144
NF nitrogen fluoride 1 Σ 1259 1141 0.906 50 145
PH phosphorus monohydride 1 Σ 2482 2364 0.952 51 146
BH2 boron dihydride 2 A1 1125 954 0.847 52 147
PO Phosphorus monoxide 1 Σ 1434 1233 0.860 53 148
AlO Aluminum monoxide 1 Σ 783 979 1.250 54 149
AlH2 aluminum dihydride 1 A1 1943 1770 0.911 55 150
    2 A1 820 760 0.926 55 151
    3 B2 1953 1807 0.925 55 152
ClO Monochlorine monoxide 1 Σ 871 854 0.980 56 153
PF phosphorus monofluoride 1 Σ 903 847 0.938 57 154
ClOO chloroperoxy radical 1 A' 1198 1443 1.205 58 155
    2 A' 810 414 0.511 58 156
    3 A' 486 201 0.414 58 157
S2 Sulfur diatomic 1 Σg 818 726 0.887 59 158
AlN Aluminum nitride 1 Σ 719 747 1.039 60 159
ClS2 Sulfur chloride 1 A' 595 662 1.112 61 160
    2 A' 531 450 0.847 61 161
    3 A' 239 196 0.819 61 162

How do we calculate the scaling factor?


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.

80
70
60
50
40
30
20
10
0
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