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All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: B1B95/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/cc-pVTZ
 hartrees
Energy at 0K-288.917902
Energy at 298.15K-288.931328
Nuclear repulsion energy265.768281
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 B1B95/cc-pVTZ
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 3630 3475 3.18      
2 A 3157 3022 36.53      
3 A 3143 3008 34.28      
4 A 3097 2964 30.75      
5 A 3070 2938 4.19      
6 A 2915 2790 156.58      
7 A 1513 1448 11.01      
8 A 1489 1425 0.75      
9 A 1483 1420 23.34      
10 A 1434 1373 39.74      
11 A 1419 1358 25.07      
12 A 1392 1332 0.26      
13 A 1306 1250 4.43      
14 A 1197 1146 2.62      
15 A 1171 1121 13.43      
16 A 1100 1053 2.56      
17 A 969 928 18.12      
18 A 825 790 2.41      
19 A 795 761 16.73      
20 A 450 431 4.20      
21 A 425 407 0.22      
22 A 208 199 0.77      
23 A 206 197 1.55      
24 A 113 108 0.26      
25 A 3156 3021 0.16      
26 A 3143 3008 12.76      
27 A 3085 2952 0.23      
28 A 3069 2937 44.63      
29 A 2906 2781 4.98      
30 A 1510 1445 0.50      
31 A 1484 1420 0.90      
32 A 1474 1411 1.80      
33 A 1406 1346 24.70      
34 A 1381 1321 21.28      
35 A 1304 1248 1.28      
36 A 1214 1162 3.70      
37 A 1103 1056 4.89      
38 A 1082 1036 18.79      
39 A 966 924 0.35      
40 A 804 769 0.03      
41 A 552 529 27.51      
42 A 408 390 92.95      
43 A 342 328 1.49      
44 A 242 231 0.01      
45 A 143 136 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 33639.1 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 32195.9 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 B1B95/cc-pVTZ An error occurred on the server when processing the URL. Please contact the system administrator.

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