National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at CCD/aug-cc-pVDZ

Scale factor How many Source
Molecules Vibrations
0.965 ± 0.022 39 203 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH3Cl Methyl chloride 1 A1 3088 2966 0.960 1 1
    2 A1 1377 1355 0.984 1 2
    3 A1 747 732 0.980 1 3
    4 E 3198 3042 0.951 1 4
    5 E 1474 1455 0.987 1 5
    6 E 1033 1015 0.983 1 6
HCN Hydrogen cyanide 1 Σ 3453 3312 0.959 2 7
    2 Σ 2157 2089 0.968 2 8
    3 Π 725 712 0.982 2 9
C3H6 Cyclopropane 1 A1' 3168 3038 0.959 3 10
    2 A1' 1530 1479 0.967 3 11
    3 A1' 1223 1188 0.971 3 12
    4 A1" 1150 1126 0.979 3 13
    5 A2' 1074 1070 0.996 3 14
    6 A2" 3263 3103 0.951 3 15
    7 A2" 849 854 1.006 3 16
    8 E' 3155 3025 0.959 3 17
    9 E' 1471 1438 0.978 3 18
    10 E' 1052 1029 0.978 3 19
    11 E' 896 866 0.967 3 20
    12 E" 3243 3082 0.950 3 21
    13 E" 1208 1188 0.983 3 22
    14 E" 733 739 1.008 3 23
CH2CF2 Ethene, 1,1-difluoro- 1 A1 3225 3070 0.952 4 24
    2 A1 1808 1728 0.956 4 25
    3 A1 1417 1360 0.960 4 26
    4 A1 927 926 0.999 4 27
    5 A1 538 550 1.022 4 28
    6 A2 726 714 0.984 4 29
    7 B1 847 803 0.948 4 30
    8 B1 616 611 0.992 4 31
    9 B2 3338 3154 0.945 4 32
    10 B2 1328 1302 0.981 4 33
    11 B2 965 955 0.989 4 34
    12 B2 437 438 1.003 4 35
CO2 Carbon dioxide 1 Σg 1378 1333 0.967 5 36
    2 Σu 2405 2349 0.977 5 37
    3 Πu 692 667 0.964 5 38
CO Carbon monoxide 1 Σ 2203 2170 0.985 6 39
H2 Hydrogen diatomic 1 Σg 4360 4401 1.009 7 40
CH Methylidyne 1 Σ 3110 3145 1.011 8 41
OH Hydroxyl radical 1 Σ 3744 3738 0.998 9 42
SO2 Sulfur dioxide 1 A1 1147 1151 1.004 10 43
    2 A1 505 518 1.026 10 44
    3 B2 1319 1362 1.032 10 45
LiH Lithium Hydride 1 Σ 1349 1405 1.042 11 46
BF3 Borane, trifluoro- 1 A1' 856 888 1.037 12 47
    2 A2" 721 691 0.958 12 48
    3 E' 1427 1449 1.015 12 49
    4 E' 464 480 1.033 12 50
HCl Hydrogen chloride 1 Σ 3000 2991 0.997 13 51
HF Hydrogen fluoride 1 Σ 4140 4138 1.000 14 52
NH3 Ammonia 1 A1 3475 3337 0.960 15 53
    2 A1 1069 950 0.888 15 54
    3 E 3614 3444 0.953 15 55
    4 E 1664 1627 0.978 15 56
F2 Fluorine diatomic 1 Σg 963 917 0.952 16 57
H2S Hydrogen sulfide 1 A1 2722 2615 0.961 17 58
    2 A1 1203 1183 0.984 17 59
    3 B2 2742 2626 0.958 17 60
AlF3 Aluminum trifluoride 1 A1' 678 690 1.017 18 61
    2 A2" 298 297 0.997 18 62
    3 E' 940 935 0.995 18 63
BeH2 beryllium dihydride 2 Σu 2236 2159 0.966 19 64
    3 Πu 727 698 0.960 19 65
Si2 Silicon diatomic 1 Σg 514 511 0.994 20 66
AlCl Aluminum monochloride 1 Σ 447 482 1.077 21 67
NH Imidogen 1 Σ 3324 3314 0.997 22 68
SO Sulfur monoxide 1 Σ 1148 1151 1.002 23 69
    1 Σ 1095 1069 0.976 23 70
PH phosphorus monohydride 1 Σ 2386 2415 1.012 24 71
Li2 Lithium diatomic 1 Σg 341 351 1.032 25 72
Na2 Sodium diatomic 1 Σg 151 159 1.057 26 73
H2O Water 3 B2 3884 3756 0.967 27 74
    2 A1 1665 1595 0.958 27 75
    1 A1 3771 3657 0.970 27 76
C3H5 Allyl radical 17 B2 1151 1182 1.027 28 77
    16 B2 1419 1389 0.979 28 78
    15 B2 1507 1463 0.971 28 79
    14 B2 3172 3016 0.951 28 80
    13 B2 3281 3105 0.946 28 81
    12 B1 550 518 0.942 28 82
    11 B1 844 802 0.950 28 83
    10 B1 1034 968 0.936 28 84
    9 A2 574 549 0.957 28 85
    7 A1 430 427 0.994 28 86
    6 A1 1050 1066 1.015 28 87
    5 A1 1290 1245 0.965 28 88
    4 A1 1537 1488 0.968 28 89
    2 A1 3190 3048 0.956 28 90
    1 A1 3284 3114 0.948 28 91
CH2CHCH3 Propene 21 A" 199 174 0.874 29 92
    20 A" 582 578 0.993 29 93
    19 A" 947 912 0.963 29 94
    18 A" 1009 991 0.982 29 95
    17 A" 1065 1045 0.981 29 96
    16 A" 1473 1443 0.980 29 97
    15 A" 3105 2954 0.952 29 98
    14 A' 421 428 1.017 29 99
    13 A' 938 920 0.981 29 100
    12 A' 941 963 1.023 29 101
    11 A' 1193 1171 0.981 29 102
    10 A' 1326 1297 0.978 29 103
    9 A' 1403 1378 0.982 29 104
    8 A' 1456 1420 0.975 29 105
    7 A' 1490 1470 0.986 29 106
    6 A' 1726 1650 0.956 29 107
    5 A' 3038 2871 0.945 29 108
    4 A' 3127 2954 0.945 29 109
    3 A' 3155 2991 0.948 29 110
    2 A' 3171 3013 0.950 29 111
    1 A' 3250 3090 0.951 29 112
CF2Cl2 difluorodichloromethane 9 B2 443 446 1.006 30 113
    8 B2 1184 1159 0.979 30 114
    7 B1 445 437 0.982 30 115
    6 B1 943 902 0.956 30 116
    5 A2 328 322 0.983 30 117
    4 A1 269 262 0.974 30 118
    3 A1 462 458 0.992 30 119
    2 A1 665 667 1.003 30 120
    1 A1 1129 1101 0.976 30 121
CH3CHClCH3 Propane, 2-chloro- 27 A" 239 276 1.153 31 122
    26 A" 329 317 0.963 31 123
    25 A" 936 936 1.000 31 124
    24 A" 958 972 1.015 31 125
    23 A" 1166 1123 0.963 31 126
    22 A" 1360 1334 0.981 31 127
    21 A" 1410 1377 0.976 31 128
    20 A" 1476 1454 0.985 31 129
    19 A" 1480 1472 0.994 31 130
    18 A" 3044 2947 0.968 31 131
    17 A" 3123 2985 0.956 31 132
    16 A" 3146 2997 0.953 31 133
    15 A' 273 253 0.928 31 134
    14 A' 341 336 0.986 31 135
    13 A' 425 418 0.983 31 136
    12 A' 647 633 0.979 31 137
    11 A' 917 888 0.968 31 138
    10 A' 1084 1065 0.983 31 139
    9 A' 1192 1163 0.976 31 140
    8 A' 1299 1270 0.978 31 141
    7 A' 1419 1390 0.980 31 142
    6 A' 1487 1454 0.978 31 143
    5 A' 1501 1472 0.981 31 144
    4 A' 3048 2878 0.944 31 145
    3 A' 3107 2927 0.942 31 146
    2 A' 3131 2955 0.944 31 147
    1 A' 3151 3005 0.954 31 148
CH2F2 Methane, difluoro- 9 B2 1114 1090 0.978 32 149
    8 B2 1460 1435 0.983 32 150
    7 B1 1180 1178 0.999 32 151
    6 B1 3193 3014 0.944 32 152
    5 A2 1271 1262 0.993 32 153
    4 A1 521 529 1.015 32 154
    3 A1 1119 1111 0.993 32 155
    2 A1 1528 1508 0.987 32 156
    1 A1 3111 2948 0.948 32 157
C2H4 Ethylene 12 B3u 981 949 0.968 33 158
    11 B3g 1237 1217 0.984 33 159
    10 B3g 3242 3086 0.952 33 160
    9 B2u 826 826 1.000 33 161
    8 B2u 3269 3105 0.950 33 162
    7 B2g 964 940 0.975 33 163
    6 B1u 1476 1444 0.978 33 164
    5 B1u 3155 2989 0.947 33 165
    4 Au 1036 1023 0.987 33 166
    3 Ag 1377 1342 0.975 33 167
    2 Ag 1694 1623 0.958 33 168
    1 Ag 3175 3026 0.953 33 169
CH4 Methane 4 T2 1331 1306 0.981 34 170
    3 T2 3167 3019 0.953 34 171
    2 E 1546 1534 0.992 34 172
    1 A1 3038 2917 0.960 34 173
H2CO Formaldehyde 6 B2 1266 1249 0.987 35 174
    5 B2 3047 2843 0.933 35 175
    4 B1 1196 1167 0.976 35 176
    3 A1 1539 1500 0.975 35 177
    2 A1 1810 1746 0.965 35 178
    1 A1 2966 2782 0.938 35 179
AlF3 Aluminum trifluoride 4 E' 249 263 1.057 36 180
NF3 Nitrogen trifluoride 4 E 506 492 0.972 37 181
    3 E 978 907 0.928 37 182
    2 A1 666 647 0.971 37 183
    1 A1 1064 1032 0.970 37 184
OCS Carbonyl sulfide 3 Π 532 520 0.977 38 185
    2 Σ 876 859 0.980 38 186
    1 Σ 2122 2062 0.972 38 187
C2H6 Ethane 12 Eu 818 822 1.005 39 188
    11 Eu 1497 1469 0.981 39 189
    10 Eu 3133 2985 0.953 39 190
    9 Eg 1219 1190 0.976 39 191
    8 Eg 1495 1468 0.982 39 192
    7 Eg 3112 2969 0.954 39 193
    6 A2u 1396 1379 0.988 39 194
    5 A2u 3045 2896 0.951 39 195
    4 A1u 316 289 0.915 39 196
    3 A1g 1024 995 0.972 39 197
    2 A1g 1426 1388 0.973 39 198
    1 A1g 3049 2954 0.969 39 199
C2H2 Acetylene 5 Πu 720 730 1.014 40 200
    4 Πg 455 612 1.344 40 201
    3 Σu 3409 3289 0.965 40 202
    2 Σg 2030 1974 0.972 40 203
    1 Σg 3508 3374 0.962 40 204

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.

100
80
60
40
20
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