return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-189.531164
Energy at 298.15K-189.541523
Nuclear repulsion energy135.512432
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 CISD/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 3647 3420 0.06      
2 A 3182 2984 3.47      
3 A 3136 2941 7.18      
4 A 3057 2867 109.78      
5 A 1623 1522 3.23      
6 A 1610 1509 0.39      
7 A 1583 1484 0.01      
8 A 1539 1443 0.04      
9 A 1315 1233 17.04      
10 A 1207 1132 0.95      
11 A 1185 1111 0.25      
12 A 962 902 32.20      
13 A 702 658 216.24      
14 A 364 342 11.74      
15 A 284 266 2.18      
16 A 181 170 0.02      
17 B 3660 3432 0.65      
18 B 3181 2984 59.31      
19 B 3136 2941 83.23      
20 B 3040 2851 9.71      
21 B 1610 1509 10.95      
22 B 1575 1477 14.63      
23 B 1554 1457 0.08      
24 B 1528 1433 0.81      
25 B 1229 1152 6.08      
26 B 1190 1116 23.03      
27 B 1054 989 0.97      
28 B 698 655 51.86      
29 B 520 487 8.74      
30 B 217 203 2.10      

Unscaled Zero Point Vibrational Energy (zpe) 24882.5 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 23334.8 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 CISD/6-31G
ABC
0.50066 0.17789 0.14784

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.166 0.694 -0.667
N2 0.166 -0.694 -0.667
C3 0.166 1.484 0.529
C4 -0.166 -1.484 0.529
H5 -1.115 0.816 -0.988
H6 1.115 -0.816 -0.988
H7 -0.113 2.523 0.334
H8 -0.334 1.158 1.455
H9 1.247 1.447 0.692
H10 0.113 -2.523 0.334
H11 0.334 -1.158 1.455
H12 -1.247 -1.447 0.692

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42681.47182.48491.00972.00602.08572.17862.10073.38052.86062.7572
N21.42682.48491.47182.00601.00973.38052.86062.75722.08572.17862.1007
C31.47182.48492.98652.09542.91471.09351.10101.09454.01222.80493.2582
C42.48491.47182.98652.91472.09544.01222.80493.25821.09351.10101.0945
H51.00972.00602.09542.91472.76392.38002.58762.96733.79563.45952.8221
H62.00601.00972.91472.09542.76393.79563.45952.82212.38002.58762.9673
H72.08573.38051.09354.01222.38003.79561.77981.77145.05113.87444.1446
H82.17862.86061.10102.80492.58763.45951.77981.77943.87442.41142.8644
H92.10072.75721.09453.25822.96732.82211.77141.77944.14462.86443.8212
H103.38052.08574.01221.09353.79562.38005.05113.87444.14461.77981.7714
H112.86062.17862.80491.10103.45952.58763.87442.41142.86441.77981.7794
H122.75722.10073.25821.09452.82212.96734.14462.86443.82121.77141.7794

picture of dimethyl hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 118.023 N1 N2 H6 109.653
N1 C3 H7 107.878 N1 C3 H8 114.973
N1 C3 H9 109.001 N2 N1 C3 118.023
N2 N1 H5 109.653 N2 C4 H10 107.878
N2 C4 H11 114.973 N2 C4 H12 109.001
C3 N1 H5 113.919 C4 N2 H6 113.919
H7 C3 H8 108.394 H7 C3 H9 108.115
H8 C3 H9 108.289 H10 C4 H11 108.394
H10 C4 H12 108.115 H11 C4 H12 108.289
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability