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All results from a given calculation for C5H10O (2-Butanone, 3-methyl-)

using model chemistry: HF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-268.525890
Energy at 298.15K-268.536895
Nuclear repulsion energy245.128523
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3308 2996 10.30      
2 A 3279 2969 55.46      
3 A 3272 2963 5.94      
4 A 3266 2957 27.03      
5 A 3260 2952 17.32      
6 A 3258 2950 11.35      
7 A 3247 2940 3.88      
8 A 3212 2909 3.99      
9 A 3202 2899 11.07      
10 A 3198 2896 23.70      
11 A 1924 1743 139.78      
12 A 1681 1523 22.19      
13 A 1677 1519 7.73      
14 A 1667 1509 3.10      
15 A 1661 1504 2.62      
16 A 1650 1494 13.83      
17 A 1631 1477 12.39      
18 A 1586 1437 9.09      
19 A 1566 1418 7.32      
20 A 1558 1411 35.48      
21 A 1479 1339 0.92      
22 A 1464 1326 3.43      
23 A 1356 1228 40.65      
24 A 1306 1182 5.43      
25 A 1234 1117 2.65      
26 A 1212 1097 25.87      
27 A 1126 1019 5.51      
28 A 1058 958 0.50      
29 A 1037 939 1.44      
30 A 1030 933 28.16      
31 A 940 851 5.25      
32 A 751 680 3.87      
33 A 664 602 0.12      
34 A 554 502 9.40      
35 A 525 475 7.46      
36 A 361 327 2.63      
37 A 301 272 1.70      
38 A 283 257 0.18      
39 A 268 243 0.12      
40 A 233 211 0.42      
41 A 146 132 0.08      
42 A 60 54 3.69      

Unscaled Zero Point Vibrational Energy (zpe) 33243.3 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 30105.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/3-21G An error occurred on the server when processing the URL. Please contact the system administrator.

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