return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP4/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.973 ± 0.033 45 213 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4433 4401 0.993 1 1
LiH Lithium Hydride 1 Σ 1397 1405 1.006 2 2
Li2 Lithium diatomic 1 Σg 345 351 1.019 3 3
NaH sodium hydride 1 Σ 1142 1172 1.026 4 4
Na2 Sodium diatomic 1 Σg 154 159 1.032 5 5
BeH beryllium monohydride 1 Σ 2063 2061 0.999 6 6
C2 Carbon diatomic 1 Σg 1737 1855 1.068 7 7
N2 Nitrogen diatomic 1 Σg 2183 2359 1.080 8 8
P2 Phosphorus diatomic 1 Σg 723 781 1.080 9 9
OH Hydroxyl radical 1 Σ 3730 3738 1.002 10 10
BeO beryllium oxide 1 Σ 1035 1457 1.407 11 11
CO Carbon monoxide 1 Σ 1998 2170 1.086 12 12
HS Mercapto radical 1 Σ 2705 2696 0.997 13 13
SO Sulfur monoxide 1 Σ 1102 1151 1.045 14 14
HF Hydrogen fluoride 1 Σ 4098 4138 1.010 15 15
F2 Fluorine diatomic 1 Σg 910 917 1.008 16 16
SF Monosulfur monofluoride 1 Σ 809 838 1.035 17 17
HCl Hydrogen chloride 1 Σ 3000 2991 0.997 18 18
NaCl Sodium Chloride 1 Σ 346 365 1.053 19 19
AlCl Aluminum monochloride 1 Σ 471 482 1.023 20 20
SCl sulfur monochloride 1 Σ 563 577 1.025 21 21
Cl2 Chlorine diatomic 1 Σg 545 560 1.027 22 22
BeH2 beryllium dihydride 2 Σu 2242 2159 0.963 23 23
    3 Πu 711 698 0.981 23 24
SiH2 silicon dihydride 1 A1 2071 1996 0.964 24 25
    2 A1 1022 999 0.977 24 26
    3 B2 2071 1993 0.962 24 27
HCN Hydrogen cyanide 1 Σ 3428 3312 0.966 25 28
    2 Σ 2010 2089 1.039 25 29
    3 Π 705 712 1.010 25 30
H2O Water 1 A1 3794 3657 0.964 26 31
    2 A1 1638 1595 0.974 26 32
    3 B2 3910 3756 0.961 26 33
CO2 Carbon dioxide 1 Σg 1263 1333 1.055 27 34
    2 Σu 2323 2349 1.011 27 35
    3 Πu 637 667 1.046 27 36
N2O Nitrous oxide 1 Σ 2149 2282 1.062 28 37
    2 Σ 1220 1298 1.064 28 38
    3 Π 563 596 1.059 28 39
SO2 Sulfur dioxide 1 A1 1015 1151 1.135 29 40
    2 A1 475 518 1.090 29 41
    3 B2 1223 1362 1.114 29 42
BH3 boron trihydride 2 A2" 1162 1148 0.988 30 43
    3 E' 2707 2602 0.961 30 44
    4 E' 1220 1197 0.981 30 45
C2H2 Acetylene 1 Σg 3503 3374 0.963 31 46
    2 Σg 1955 1974 1.010 31 47
    3 Σu 3399 3289 0.968 31 48
    4 Πg 582 612 1.051 31 49
    5 Πu 745 730 0.980 31 50
NH3 Ammonia 1 A1 3460 3337 0.964 32 51
    2 A1 1062 950 0.895 32 52
    3 E 3594 3444 0.958 32 53
    4 E 1671 1627 0.974 32 54
H2CO Formaldehyde 1 A1 2923 2782 0.952 33 55
    2 A1 1723 1746 1.013 33 56
    3 A1 1517 1500 0.989 33 57
    4 B1 1175 1167 0.993 33 58
    5 B2 2989 2843 0.951 33 59
    6 B2 1251 1249 0.998 33 60
BF3 Borane, trifluoro- 1 A1' 879 888 1.011 34 61
    2 A2" 685 691 1.008 34 62
    3 E' 1455 1449 0.996 34 63
    4 E' 471 480 1.018 34 64
AlF3 Aluminum trifluoride 1 A1' 676 690 1.021 35 65
    2 A2" 295 297 1.008 35 66
    3 E' 936 935 0.999 35 67
    4 E' 241 263 1.093 35 68
CH4 Methane 1 A1 3031 2917 0.962 36 69
    2 E 1574 1534 0.974 36 70
    3 T2 3155 3019 0.957 36 71
    4 T2 1350 1306 0.968 36 72
C2H4 Ethylene 1 Ag 3157 3026 0.959 37 73
    2 Ag 1660 1623 0.978 37 74
    3 Ag 1364 1342 0.984 37 75
    4 Au 1027 1023 0.996 37 76
    5 B1u 3137 2989 0.953 37 77
    6 B1u 1470 1444 0.982 37 78
    7 B2g 931 940 1.010 37 79
    8 B2u 3247 3105 0.956 37 80
    9 B2u 816 826 1.012 37 81
    10 B3g 3219 3086 0.959 37 82
    11 B3g 1239 1217 0.983 37 83
    12 B3u 962 949 0.987 37 84
CH3OH Methyl alcohol 1 A' 3827 3681 0.962 38 85
    2 A' 3136 3000 0.957 38 86
    3 A' 3013 2844 0.944 38 87
    4 A' 1521 1477 0.971 38 88
    5 A' 1480 1455 0.983 38 89
    6 A' 1372 1345 0.980 38 90
    7 A' 1077 1060 0.984 38 91
    8 A' 1043 1033 0.990 38 92
    9 A" 3077 2960 0.962 38 93
    10 A" 1512 1477 0.977 38 94
    11 A" 1172 1165 0.994 38 95
    12 A" 290 200 0.690 38 96
CHONH2 formamide 1 A' 3734 3564 0.954 39 97
    2 A' 3588 3439 0.958 39 98
    3 A' 2977 2854 0.959 39 99
    4 A' 1744 1754 1.006 39 100
    5 A' 1612 1577 0.978 39 101
    6 A' 1399 1390 0.994 39 102
    7 A' 1263 1258 0.996 39 103
    8 A' 1037 1046 1.008 39 104
    9 A' 553 581 1.050 39 105
    10 A" 1030 1021 0.992 39 106
    11 A" 628 603 0.960 39 107
    12 A" 69i 289 -4.175 39 108
C2H6 Ethane 1 A1g 3035 2954 0.973 40 109
    2 A1g 1426 1388 0.973 40 110
    3 A1g 1010 995 0.985 40 111
    4 A1u 307 289 0.942 40 112
    5 A2u 3035 2896 0.954 40 113
    6 A2u 1410 1379 0.978 40 114
    7 Eg 3099 2969 0.958 40 115
    8 Eg 1515 1468 0.969 40 116
    9 Eg 1225 1190 0.971 40 117
    10 Eu 3121 2985 0.956 40 118
    11 Eu 1516 1469 0.969 40 119
    12 Eu 822 822 1.001 40 120
NH2CONH2 Urea 1 A 3680 3545 0.963 41 121
    2 A 3564 3440 0.965 41 122
    3 A 1769 1740 0.983 41 123
    4 A 1628 1590 0.977 41 124
    5 A 1179 1145 0.971 41 125
    6 A 938 940 1.002 41 126
    7 A 592 555 0.937 41 127
    8 A 468 479 1.023 41 128
    9 A 367 233 0.636 41 129
    10 B 3680 3535 0.961 41 130
    11 B 3561 3440 0.966 41 131
    12 B 1637 1590 0.972 41 132
    13 B 1403 1393 0.993 41 133
    14 B 1052 1004 0.955 41 134
    15 B 772 785 1.016 41 135
    16 B 573 580 1.012 41 136
    17 B 538 543 1.009 41 137
    18 B 441 500 1.135 41 138
C3H3NO Oxazole 1 A' 3300 3170 0.961 42 139
    2 A' 3275 3144 0.960 42 140
    3 A' 3265 3141 0.962 42 141
    4 A' 1540 1537 0.998 42 142
    5 A' 1503 1504 1.000 42 143
    6 A' 1334 1324 0.993 42 144
    7 A' 1260 1252 0.994 42 145
    8 A' 1156 1139 0.985 42 146
    9 A' 1107 1086 0.981 42 147
    10 A' 1088 1078 0.991 42 148
    11 A' 1059 1046 0.988 42 149
    12 A' 902 899 0.997 42 150
    13 A' 895 854 0.954 42 151
    14 A" 852 907 1.065 42 152
    15 A" 825 830 1.006 42 153
    16 A" 750 750 1.000 42 154
    17 A" 651 647 0.994 42 155
    18 A" 613 607 0.991 42 156
C3H6 Cyclopropane 1 A1' 3153 3038 0.963 43 157
    2 A1' 1522 1479 0.972 43 158
    3 A1' 1208 1188 0.984 43 159
    4 A1" 1151 1126 0.978 43 160
    5 A2' 1073 1070 0.997 43 161
    6 A2" 3248 3103 0.955 43 162
    7 A2" 846 854 1.009 43 163
    8 E' 3143 3025 0.962 43 164
    9 E' 1473 1438 0.977 43 165
    10 E' 1043 1029 0.987 43 166
    11 E' 886 866 0.978 43 167
    12 E" 3228 3082 0.955 43 168
    13 E" 1207 1188 0.984 43 169
    14 E" 730 739 1.012 43 170
CH2CHCH3 Propene 1 A' 3227 3090 0.958 44 171
    2 A' 3144 3013 0.958 44 172
    3 A' 3132 2991 0.955 44 173
    4 A' 3111 2954 0.949 44 174
    5 A' 3025 2871 0.949 44 175
    6 A' 1682 1650 0.981 44 176
    7 A' 1504 1470 0.978 44 177
    8 A' 1449 1420 0.980 44 178
    9 A' 1408 1378 0.978 44 179
    10 A' 1315 1297 0.986 44 180
    11 A' 1188 1171 0.985 44 181
    12 A' 938 963 1.026 44 182
    13 A' 927 920 0.992 44 183
    14 A' 414 428 1.033 44 184
    15 A" 3090 2954 0.956 44 185
    16 A" 1490 1443 0.968 44 186
    17 A" 1067 1045 0.979 44 187
    18 A" 1012 991 0.979 44 188
    19 A" 921 912 0.991 44 189
    20 A" 581 578 0.995 44 190
    21 A" 201 174 0.864 44 191
CHCCH2CH3 1-Butyne 1 A' 3452 3332 0.965 45 192
    2 A' 3122 2988 0.957 45 193
    3 A' 3041     45 194
    4 A' 3040     45 195
    5 A' 2114 2116 1.001 45 196
    6 A' 1513 1470 0.972 45 197
    7 A' 1487 1446 0.972 45 198
    8 A' 1413 1385 0.980 45 199
    9 A' 1350 1322 0.979 45 200
    10 A' 1093 1070 0.979 45 201
    11 A' 1030 1008 0.979 45 202
    12 A' 846 840 0.992 45 203
    13 A' 621 634 1.021 45 204
    14 A' 498 509 1.021 45 205
    15 A' 187 197 1.050 45 206
    16 A" 3128 2988 0.955 45 207
    17 A" 3079 2939 0.955 45 208
    18 A" 1507 1462 0.970 45 209
    19 A" 1295 1261 0.974 45 210
    20 A" 1112 1090 0.981 45 211
    21 A" 785 782 0.996 45 212
    22 A" 619 630 1.017 45 213
    23 A" 337 344 1.020 45 214
    24 A" 217 213 0.981 45 215

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.

40 120 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