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All results from a given calculation for CH3NHNHCH3 (dimethyl hydrazine)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-189.928826
Energy at 298.15K-189.939325
Nuclear repulsion energy136.940320
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 CCD/6-31G**
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 3605 3380 0.47      
2 A 3205 3005 2.82      
3 A 3165 2967 15.73      
4 A 3089 2896 83.85      
5 A 1592 1492 2.41      
6 A 1581 1483 0.16      
7 A 1555 1458 0.16      
8 A 1507 1413 0.13      
9 A 1307 1225 17.38      
10 A 1199 1125 0.06      
11 A 1173 1100 0.64      
12 A 966 906 25.60      
13 A 777 729 136.82      
14 A 347 325 8.40      
15 A 332 311 0.53      
16 A 188 176 1.02      
17 B 3621 3395 0.94      
18 B 3205 3005 54.82      
19 B 3163 2966 71.06      
20 B 3076 2884 6.62      
21 B 1578 1480 9.13      
22 B 1548 1452 11.33      
23 B 1502 1408 1.64      
24 B 1488 1395 0.10      
25 B 1213 1137 2.05      
26 B 1172 1099 25.08      
27 B 1058 992 0.08      
28 B 820 769 35.58      
29 B 522 489 2.31      
30 B 235 220 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 24893.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 23340.5 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 CCD/6-31G** An error occurred on the server when processing the URL. Please contact the system administrator.

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